<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000235487</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.67093"
                        y3="2.01292"
                        z3="-0.69234"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.62601"
                        y3="-1.52755"
                        z3="1.52065"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.72858"
                        y3="-2.81846"
                        z3="-1.57215"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.30937"
                        y3="-2.33304"
                        z3="-0.25894"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.23483"
                        y3="-3.02271"
                        z3="3.11546"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.15302"
                        y3="0.26945"
                        z3="0.09548"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.0486"
                        y3="2.37025"
                        z3="0.45864"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.77739"
                        y3="0.98197"
                        z3="-0.32075"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.4999"
                        y3="3.41927"
                        z3="-0.18148"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.04623"
                        y3="-1.82955"
                        z3="-0.80297"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.04494"
                        y3="-2.60027"
                        z3="0.09898"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.06483"
                        y3="-1.19829"
                        z3="0.19483"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.23914"
                        y3="-1.97926"
                        z3="1.5018"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.12089"
                        y3="-2.95995"
                        z3="2.67258"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.09622"
                        y3="1.18869"
                        z3="-0.0274"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.31187"
                        y3="1.06561"
                        z3="0.43117"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.6730"
                        y3="2.49948"
                        z3="0.18264"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.80652"
                        y3="3.61015"
                        z3="0.09065"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.04678"
                        y3="2.12807"
                        z3="-0.37094"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.93714"
                        y3="0.23599"
                        z3="-0.99777"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.41735"
                        y3="0.0731"
                        z3="-0.91348"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.0214"
                        y3="-0.25962"
                        z3="0.31019"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.21453"
                        y3="0.24936"
                        z3="-2.05623"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.40729"
                        y3="-0.41721"
                        z3="0.38568"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.60027"
                        y3="0.09033"
                        z3="-1.97337"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.19883"
                        y3="-0.24381"
                        z3="-0.75451"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.53495"
                        y3="-1.09424"
                        z3="-1.46044"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.08907"
                        y3="-1.64038"
                        z3="0.11267"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.2382"
                        y3="-3.69456"
                        z3="0.05227"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.57927"
                        y3="-1.08882"
                        z3="1.63988"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.48381"
                        y3="-3.97317"
                        z3="2.42831"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.66869"
                        y3="-2.58051"
                        z3="3.56187"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.09371"
                        y3="-2.42744"
                        z3="-2.3955"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.53889"
                        y3="-2.7920"
                        z3="-1.09738"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.27289"
                        y3="0.60097"
                        z3="0.61414"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.82725"
                        y3="-3.2820"
                        z3="2.37436"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.16144"
                        y3="4.63911"
                        z3="0.23545"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.52381"
                        y3="-0.04696"
                        z3="-1.9838"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.38878"
                        y3="-0.39464"
                        z3="-0.25677"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.41002"
                        y3="-0.38952"
                        z3="1.20284"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.75634"
                        y3="0.51574"
                        z3="-3.00718"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.87202"
                        y3="-0.67326"
                        z3="1.33691"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.2153"
                        y3="0.23001"
                        z3="-2.86109"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.27842"
                        y3="-0.36603"
                        z3="-0.69233"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a40" 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 a26" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
               </bondArray>
               <formula concise="C17H18N4O4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">356.27129999999977</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/C17H18N4O4S/c22-7-12-13(23)14(24)16(25-12)21-9-19-11-6-18-17(20-15(11)21)26-8-10-4-2-1-3-5-10/h1-6,9,12-14,16,22-24H,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,24,25,22,23,18,14,20,16,21,17,13,11,10,15,12,19,9,7,8,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.3,17.3,18.2,19.2,20.2/rA:44SOOOONN2N2N2CCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s2s6s10;s2s11;s5s13;s6s8;s6s7;s7s15;s9s17;s1s8s9;s1;s20;s21;s21;s22;s23;s24s25;s10;s12;s11;s13;s14;s14;s3;s4;s16;s5;s18;s20;s20;s22;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-23130.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=000235487.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000235487</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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">31.9720718 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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="47">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 R47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 16 17 18 20 20 20 21 21 22 22 23 23 24 24 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">19 20 12 13 10 33 11 34 14 36 12 15 16 16 17 15 19 18 19 11 12 27 13 29 28 14 30 31 32 17 35 18 37 21 38 39 22 23 24 40 25 41 26 42 26 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.7513 1.8225 1.4348 1.4587 1.4266 0.9819 1.4261 0.983 1.4276 0.9836 1.4737 1.406 1.4455 1.3312 1.409 1.3668 1.3601 1.3482 1.3815 1.5525 1.5594 1.111 1.5464 1.1122 1.1186 1.5318 1.1169 1.1036 1.1113 1.4474 1.083 1.4117 1.098 1.4915 1.106 1.1169 1.4046 1.4044 1.3969 1.0897 1.3973 1.0887 1.3988 1.0892 1.3984 1.089 1.0883</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="80">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">19 12 10 11 14 12 12 15 16 15 18 3 3 3 11 11 12 4 4 4 10 10 13 2 2 2 6 6 10 2 2 2 11 11 14 5 5 5 13 13 31 6 6 8 6 6 7 7 7 15 9 9 17 1 1 8 1 1 1 21 21 38 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 2 3 4 5 6 6 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 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="80">20 13 33 34 36 15 16 16 17 19 19 11 12 27 12 27 27 10 13 29 13 29 29 6 10 28 10 28 28 11 14 30 14 30 30 13 31 32 31 32 32 8 17 17 7 35 35 15 18 18 17 37 37 8 9 9 21 38 39 38 39 39 22 23 23 24 40 40 25 41 41 26 42 42 26 43 43 25 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">103.776 110.4807 110.7269 110.3849 110.4761 127.7365 125.5113 105.2346 106.1964 113.5031 118.5476 106.117 108.2512 111.0898 104.5084 112.0594 114.2891 111.9421 105.7653 109.807 104.281 110.6087 114.2927 108.0067 107.3728 104.9045 113.5235 109.5034 113.0244 104.8021 105.1753 108.2551 115.249 110.9857 111.7354 109.7893 109.9126 103.585 113.1549 110.7922 109.1777 130.1751 106.2527 123.5477 112.7078 120.9518 126.3317 109.5376 133.1722 117.2879 119.7761 118.1991 122.0247 118.5701 114.1004 127.3264 104.0024 110.1364 111.5675 113.1626 112.8352 105.2813 120.1251 120.2394 119.6355 120.0317 120.0388 119.9286 120.0254 120.1692 119.8045 120.2242 119.8043 119.9713 120.2235 119.8138 119.9625 119.8594 120.0573 120.0831</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="120">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 D117 D118 D119 D120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">20 20 19 19 19 13 13 13 12 12 12 33 33 33 34 34 34 36 36 36 15 15 15 16 16 16 12 12 16 16 12 12 15 15 17 17 16 16 19 19 15 15 19 19 18 18 3 3 3 12 12 12 27 27 27 3 3 3 11 11 11 27 27 27 4 4 4 10 10 10 29 29 29 2 2 2 11 11 11 30 30 30 6 6 8 8 7 7 15 15 1 1 38 38 39 39 20 20 23 23 20 20 22 22 21 21 40 40 21 21 41 41 22 22 42 42 23 23 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">19 19 20 20 20 12 12 12 13 13 13 10 10 10 11 11 11 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 17 17 15 15 19 19 18 18 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">8 9 21 38 39 6 10 28 11 14 30 11 12 27 10 13 29 13 31 32 2 10 28 2 10 28 8 17 8 17 7 35 7 35 6 35 15 18 6 17 1 9 17 37 1 8 4 13 29 4 13 29 4 13 29 2 6 28 2 6 28 2 6 28 2 14 30 2 14 30 2 14 30 5 31 32 5 31 32 5 31 32 7 18 7 18 9 37 9 37 22 23 22 23 22 23 24 40 24 40 25 41 25 41 26 42 26 42 26 43 26 43 25 44 25 44 24 44 24 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">4.0779 -176.5198 -165.5498 72.9019 -43.6356 -106.7173 16.0641 136.5522 -28.351 -150.2759 90.1531 -156.8993 91.3928 -34.8642 -73.7495 173.2917 49.5094 -57.0801 68.0063 -175.4436 75.5022 -43.4393 -170.7917 -88.329 152.7295 25.3771 13.0122 -168.7745 179.4247 -2.362 169.6072 -11.402 2.8008 -178.2083 -1.949 179.1252 0.3562 -179.0589 179.1926 1.2507 178.2941 -1.0197 0.3459 -179.7119 -179.095 0.2449 112.7833 -133.3382 -10.0218 -132.917 -19.0385 104.2779 -8.6316 105.2469 -131.4368 115.6189 -125.0767 0.4183 2.8341 122.1385 -112.3665 -120.0127 -0.7084 124.7867 146.8172 -98.0966 30.1775 28.6193 143.7055 -88.0204 -92.2701 22.8161 151.0901 -155.1218 81.6787 -41.3158 90.0065 -33.1929 -156.1874 -37.8935 -161.0929 75.9126 1.3482 -179.1318 179.7102 -0.7697 179.2841 -0.6557 -0.0957 179.9645 91.798 -88.2945 -148.6907 31.2168 -29.2715 150.636 179.731 -0.6178 -0.1771 179.4741 -179.7394 0.6199 0.1686 -179.4721 0.0469 179.8757 -179.6047 0.2241 -0.0298 -179.863 179.6122 -0.221 0.0926 179.9236 -179.736 0.095 -0.1011 -179.9321 179.7318 -0.0991</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">257</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= 19306 NPrTT= 98502 LenC2= 16288 LenP2D= 49884.</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= 304 RedAO= T EigKep= 1.05D-03 NBF= 304</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304</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 16 out of a maximum of 257</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">0.00289 0.00400 0.00465 0.00726 0.00853 0.01057 0.01248 0.01291 0.01317 0.01468 0.01529 0.01580 0.01613 0.01753 0.01841 0.02000 0.02041 0.02074 0.02077 0.02097 0.02103 0.02108 0.02115 0.02117 0.02119 0.02252 0.03056 0.03146 0.03705 0.03784 0.04379 0.05060 0.05137 0.05384 0.05571 0.05801 0.05841 0.06004 0.06137 0.06260 0.06780 0.06949 0.07982 0.08383 0.09090 0.10466 0.11396 0.11577 0.12911 0.14082 0.14388 0.14775 0.15438 0.15860 0.15894 0.15995 0.16000 0.16002 0.16011 0.16028 0.16097 0.16431 0.17567 0.18458 0.20048 0.20664 0.21701 0.21989 0.22059 0.22851 0.23340 0.23430 0.24059 0.24431 0.24687 0.24937 0.25035 0.25164 0.25555 0.26733 0.27731 0.28178 0.29434 0.30722 0.31731 0.31914 0.32243 0.32394 0.32481 0.32575 0.33042 0.33238 0.33571 0.33898 0.34638 0.34888 0.34911 0.34943 0.34965 0.35021 0.35418 0.35647 0.36623 0.37746 0.38469 0.40392 0.41189 0.41357 0.41520 0.41672 0.41845 0.42764 0.44212 0.45022 0.45719 0.46005 0.46279 0.47000 0.49336 0.50691 0.50794 0.50973 0.51111 0.54232 0.56590 1.01611</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.83587872D-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">0.00062969 0.00000049</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000010 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="247">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 R47 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 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 D117 D118 D119 D120</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="247">3.42976 3.64620 2.79640 2.81823 2.76228 1.87032 2.76402 1.87090 2.77822 1.88355 2.77443 2.65186 2.67673 2.52773 2.66940 2.56177 2.58583 2.56964 2.60462 2.90832 2.96194 2.08908 2.90676 2.09914 2.08603 2.89072 2.09317 2.09815 2.08149 2.70733 2.05782 2.67170 2.06827 2.85142 2.08217 2.07826 2.68195 2.68315 2.66919 2.07112 2.66911 2.07387 2.67312 2.07026 2.67345 2.07095 2.07092 1.79231 1.86391 1.92269 1.91269 1.89367 2.23645 2.19041 1.84367 1.81715 1.97593 2.06676 1.88993 1.97476 1.95356 1.79424 1.91041 1.93304 2.01542 1.90127 1.93600 1.80030 1.88419 1.92139 1.93726 1.86648 1.86725 1.98394 1.87677 1.92923 1.77883 1.93846 1.91719 1.99931 1.91271 1.91305 1.90228 1.94743 1.85069 1.92860 1.93342 1.90022 2.25097 1.84226 2.18996 1.98866 2.11412 2.18041 1.93278 2.32575 2.02444 2.09873 2.04663 2.13782 2.10353 1.96910 2.21044 1.94123 1.83040 1.83931 1.95893 1.96991 1.91534 2.10521 2.10345 2.07441 2.10352 2.09929 2.08029 2.10638 2.08623 2.09057 2.09838 2.08443 2.10035 2.09521 2.09259 2.09538 2.08845 2.09770 2.09704 0.12509 -3.03143 -2.38924 1.77252 -0.24892 -1.86470 0.30831 2.37577 -0.65564 -2.79259 1.37132 -2.83615 1.47012 -0.72872 -1.18642 3.08163 0.96408 -0.79616 1.33847 -2.87821 1.27441 -0.83046 -2.97189 -1.67195 2.50636 0.36493 0.14747 -2.99424 3.12432 -0.01739 3.00586 -0.13378 0.02338 -3.11626 -0.01821 3.12135 0.00616 -3.11133 -3.13899 0.00275 3.13430 0.00986 0.00097 3.13893 -3.13752 -0.01196 1.56226 -2.64898 -0.61536 -2.62698 -0.55504 1.47858 -0.57175 1.50019 -2.74938 2.19768 -1.94128 0.17103 0.16342 2.30765 -1.86322 -1.87575 0.26848 2.38079 2.89949 -1.28896 0.86926 0.74978 2.84452 -1.28045 -1.25726 0.83748 2.99570 -2.99989 1.13735 -0.97009 1.27984 -0.86610 -2.97354 -0.87820 -3.02414 1.15161 0.00754 3.12961 -3.13416 -0.01210 3.12624 -0.01152 0.00972 -3.12805 1.71357 -1.44458 -2.52499 0.60005 -0.34954 2.77549 3.12657 -0.00073 0.00127 -3.12603 -3.13151 0.01137 -0.00619 3.13669 0.00407 -3.13095 3.13153 -0.00350 0.00577 -3.13948 -3.13711 0.00083 -0.00453 3.14045 3.13043 -0.00778 -0.00036 3.13785 -3.13829 -0.00008</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">0.000079 0.000013 0.002486 0.000630</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">-1.598417e-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="47">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 R47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 16 17 18 20 20 20 21 21 22 22 23 23 24 24 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">19 20 12 13 10 33 11 34 14 36 12 15 16 16 17 15 19 18 19 11 12 27 13 29 28 14 30 31 32 17 35 18 37 21 38 39 22 23 24 40 25 41 26 42 26 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.815 1.9295 1.4798 1.4913 1.4617 0.9897 1.4627 0.99 1.4702 0.9967 1.4682 1.4033 1.4165 1.3376 1.4126 1.3556 1.3684 1.3598 1.3783 1.539 1.5674 1.1055 1.5382 1.1108 1.1039 1.5297 1.1077 1.1103 1.1015 1.4327 1.0889 1.4138 1.0945 1.5089 1.1018 1.0998 1.4192 1.4199 1.4125 1.096 1.4124 1.0974 1.4146 1.0955 1.4147 1.0959 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="80">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">19 12 10 11 14 12 12 15 16 15 18 3 3 3 11 11 12 4 4 4 10 10 13 2 2 2 6 6 10 2 2 2 11 11 14 5 5 5 13 13 31 6 6 8 6 6 7 7 7 15 9 9 17 1 1 8 1 1 1 21 21 38 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 2 3 4 5 6 6 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 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="80">20 13 33 34 36 15 16 16 17 19 19 11 12 27 12 27 27 10 13 29 13 29 29 6 10 28 10 28 28 11 14 30 14 30 30 13 31 32 31 32 32 8 17 17 7 35 35 15 18 18 17 37 37 8 9 9 21 38 39 38 39 39 22 23 23 24 40 40 25 41 41 26 42 42 26 43 43 25 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">102.6918 106.7941 110.1623 109.5892 108.4995 128.1394 125.5012 105.6344 104.115 113.2126 118.4166 108.2852 113.1452 111.9305 102.8022 109.4584 110.7553 115.4749 108.935 110.9248 103.1498 107.9563 110.0878 110.9969 106.9417 106.9857 113.6714 107.531 110.5365 101.9192 111.0654 109.8471 114.552 109.59 109.6098 108.9928 111.5796 106.0365 110.5005 110.7768 108.8748 128.9712 105.5535 125.4753 113.9416 121.13 124.9283 110.7401 133.2554 115.9919 120.2486 117.2633 122.4878 120.5232 112.8214 126.6491 111.2242 104.8745 105.3846 112.2381 112.8676 109.7406 120.6197 120.5189 118.8547 120.5226 120.2804 119.192 120.6868 119.5321 119.781 120.2285 119.4292 120.3413 120.0469 119.8964 120.0563 119.6591 120.1891 120.1515</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-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|-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="119">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 D117 D118 D119</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="119">20 20 19 19 19 13 13 13 12 12 12 33 33 33 34 34 34 36 36 36 15 15 15 16 16 16 12 12 16 16 12 12 15 15 17 17 16 16 19 19 15 15 19 19 18 18 3 3 3 12 12 12 27 27 27 3 3 3 11 11 11 27 27 27 4 4 4 10 10 10 29 29 29 2 2 2 11 11 11 30 30 30 6 6 8 8 7 7 15 15 1 1 38 38 39 39 20 20 23 23 20 20 22 22 21 21 40 40 21 21 41 41 22 22 42 42 23 23 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="119">1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="119">19 19 20 20 20 12 12 12 13 13 13 10 10 10 11 11 11 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 17 17 15 15 19 19 18 18 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="119">8 9 21 38 39 6 10 28 11 14 30 11 12 27 10 13 29 13 31 32 2 10 28 2 10 28 8 17 8 17 7 35 7 35 6 35 15 18 6 17 1 9 17 37 1 8 4 13 29 4 13 29 4 13 29 2 6 28 2 6 28 2 6 28 2 14 30 2 14 30 2 14 30 5 31 32 5 31 32 5 31 32 7 18 7 18 9 37 9 37 22 23 22 23 22 23 24 40 24 40 25 41 25 41 26 42 26 42 26 43 26 43 25 44 25 44 24 44 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="119">7.1674 -173.6881 -136.8934 101.558 -14.2619 -106.8394 17.665 136.1216 -37.5655 -160.0039 78.5707 -162.4993 84.2318 -41.7527 -67.9768 176.5644 55.2377 -45.6166 76.6885 -164.9094 73.0183 -47.582 -170.277 -95.7959 143.6038 20.9088 8.4494 -171.5573 179.0104 -0.9963 172.2233 -7.6648 1.3396 -178.5486 -1.0432 178.84 0.3531 -178.2662 -179.8506 0.1573 179.582 0.5648 0.0555 179.8476 -179.7665 -0.685 89.5111 -151.7755 -35.2575 -150.5151 -31.8017 84.7163 -32.7591 85.9543 -157.5277 125.9176 -111.227 9.7995 9.3634 132.2188 -106.7548 -107.4726 15.3828 136.4093 166.1283 -73.8521 49.8051 42.9591 162.9787 -73.3641 -72.0358 47.9838 171.641 -171.8812 65.1653 -55.5819 73.3297 -49.6238 -170.371 -50.3169 -173.2704 65.9824 0.432 179.3133 -179.5744 -0.6931 179.1206 -0.6603 0.5571 -179.2238 98.1805 -82.7684 -144.671 34.3801 -20.0273 159.0238 179.1394 -0.0417 0.0727 -179.1084 -179.4222 0.6513 -0.3545 179.719 0.2333 -179.3902 179.4232 -0.2003 0.3306 -179.8788 -179.743 0.0475 -0.2593 179.9345 179.3607 -0.4455 -0.0208 179.7854 -179.811</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="119">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.670928"
                                 y3="2.012915"
                                 z3="-0.692344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.626014"
                                 y3="-1.527549"
                                 z3="1.520648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.728579"
                                 y3="-2.818464"
                                 z3="-1.572154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.309366"
                                 y3="-2.333043"
                                 z3="-0.258944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.234834"
                                 y3="-3.022715"
                                 z3="3.115461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.153025"
                                 y3="0.269449"
                                 z3="0.095483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.048601"
                                 y3="2.370248"
                                 z3="0.458642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.777387"
                                 y3="0.981966"
                                 z3="-0.320754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.499896"
                                 y3="3.419267"
                                 z3="-0.181481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.046232"
                                 y3="-1.829548"
                                 z3="-0.802973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.044938"
                                 y3="-2.600273"
                                 z3="0.098978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.064832"
                                 y3="-1.198291"
                                 z3="0.194826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.23914"
                                 y3="-1.979259"
                                 z3="1.501802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.120889"
                                 y3="-2.959954"
                                 z3="2.672579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.09622"
                                 y3="1.188687"
                                 z3="-0.027399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.311871"
                                 y3="1.065609"
                                 z3="0.431171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.673004"
                                 y3="2.499478"
                                 z3="0.182637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.806517"
                                 y3="3.610148"
                                 z3="0.090652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.046777"
                                 y3="2.128069"
                                 z3="-0.370944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.937138"
                                 y3="0.235988"
                                 z3="-0.997774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.417352"
                                 y3="0.073099"
                                 z3="-0.913479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.021404"
                                 y3="-0.259624"
                                 z3="0.310185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.214527"
                                 y3="0.249359"
                                 z3="-2.05623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.407293"
                                 y3="-0.417211"
                                 z3="0.385682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.600269"
                                 y3="0.090327"
                                 z3="-1.973369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.198832"
                                 y3="-0.243811"
                                 z3="-0.754509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.534951"
                                 y3="-1.094239"
                                 z3="-1.460437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.089074"
                                 y3="-1.640381"
                                 z3="0.112666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.238201"
                                 y3="-3.694557"
                                 z3="0.052269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.579268"
                                 y3="-1.088818"
                                 z3="1.639884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.483807"
                                 y3="-3.973172"
                                 z3="2.428309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.668693"
                                 y3="-2.580512"
                                 z3="3.561866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.093713"
                                 y3="-2.427435"
                                 z3="-2.395501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.538888"
                                 y3="-2.7920"
                                 z3="-1.097379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.272893"
                                 y3="0.600969"
                                 z3="0.614136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.827245"
                                 y3="-3.281995"
                                 z3="2.374357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.161436"
                                 y3="4.639114"
                                 z3="0.235447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.523806"
                                 y3="-0.046956"
                                 z3="-1.9838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.388778"
                                 y3="-0.39464"
                                 z3="-0.256772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.410015"
                                 y3="-0.389515"
                                 z3="1.202842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.756335"
                                 y3="0.515744"
                                 z3="-3.007176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.872024"
                                 y3="-0.673256"
                                 z3="1.336912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.215304"
                                 y3="0.230005"
                                 z3="-2.861086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.278419"
                                 y3="-0.366025"
                                 z3="-0.692329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a40" 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 a26" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                        </bondArray>
                        <formula concise="C17H18N4O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.27129999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H18N4O4S/c22-7-12-13(23)14(24)16(25-12)21-9-19-11-6-18-17(20-15(11)21)26-8-10-4-2-1-3-5-10/h1-6,9,12-14,16,22-24H,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,24,25,22,23,18,14,20,16,21,17,13,11,10,15,12,19,9,7,8,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.3,17.3,18.2,19.2,20.2/rA:44SOOOONN2N2N2CCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s2s6s10;s2s11;s5s13;s6s8;s6s7;s7s15;s9s17;s1s8s9;s1;s20;s21;s21;s22;s23;s24s25;s10;s12;s11;s13;s14;s14;s3;s4;s16;s5;s18;s20;s20;s22;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 5.991321 0.000000 6.593326 3.352970 0.000000 4.574827 3.525936 3.345036 0.000000 6.474513 3.600472 5.549529 3.444969 0.000000 5.189496 2.353304 3.535021 4.345887 5.606799 0.000000 5.845123 4.283040 5.726196 6.451957 7.381772 2.312422 0.000000 2.682384 3.620200 4.451564 3.489146 5.373047 2.514874 3.638080 0.000000 2.636529 5.647000 6.768330 5.809473 7.273843 4.127609 3.755463 2.456997 0.000000 5.347339 2.413828 1.426601 2.469477 4.688394 2.537322 4.820730 3.122037 5.507038 0.000000 5.411434 2.381530 2.382213 1.426064 3.303853 3.560807 5.818714 3.616655 6.050669 1.552457 0.000000 5.790193 1.434844 2.420794 3.588702 4.769321 1.473739 3.711047 3.201835 5.295502 1.559370 2.460632 0.000000 5.405574 1.458704 3.517371 2.371341 2.421837 3.270684 5.281994 3.507674 5.702982 2.446589 1.546379 2.377235 0.000000 6.621660 2.375738 4.541194 3.321517 1.427609 4.604351 6.471790 4.961529 7.016107 3.770085 2.599723 3.608550 1.531817 0.000000 3.913171 3.170973 4.340899 4.271187 5.748677 1.406035 2.333262 1.366789 2.747267 3.116690 3.934131 2.585586 3.620625 5.045035 0.000000 6.160646 3.279259 4.648241 5.777796 6.677749 1.445504 1.331221 3.614549 4.521748 3.877907 4.921574 2.595421 4.456360 5.604590 2.265953 0.000000 4.457811 4.243752 5.600258 5.695857 6.895766 2.282771 1.408952 2.479841 2.387675 4.483831 5.353976 3.718491 4.884183 6.197925 1.447400 2.191720 0.000000 3.906003 5.395590 6.703892 6.318283 7.570433 3.601857 2.588380 2.852316 1.348240 5.517819 6.256948 4.971448 5.792645 7.092438 2.441585 3.587120 1.411683 0.000000 1.751305 4.857379 5.753534 4.476707 6.226147 3.649767 4.094076 1.360096 1.381450 4.455020 4.855344 4.526966 4.668945 6.025340 2.280500 4.468024 2.709514 2.346554 0.000000 1.822533 5.502260 5.606113 3.129765 5.516855 5.206351 6.519608 2.895425 4.091300 4.491283 4.259110 5.338460 4.609115 5.747788 4.256435 6.463766 5.269741 5.156024 2.812260 0.000000 2.619501 6.708899 6.824035 3.984660 5.995402 6.650294 7.930956 4.332805 5.203604 5.786452 5.299436 6.698021 5.632821 6.531068 5.694660 7.907847 6.646896 6.388098 4.064165 1.491533 0.000000 3.419684 6.874665 7.460103 4.289779 5.462816 7.197114 8.489007 4.996801 5.849626 6.365531 5.584896 7.149066 5.661309 6.270236 6.295784 8.438860 7.241824 6.999142 4.766037 2.510090 1.404613 0.000000 3.382338 7.921140 7.606089 5.014910 7.300056 7.675356 8.893933 5.335522 5.982373 6.714880 6.358246 7.755773 6.882501 7.818439 6.695074 8.919243 7.583775 7.221979 4.952621 2.511376 1.404434 2.428226 0.000000 4.585638 8.188713 8.705834 5.484051 6.402709 8.592716 9.858457 6.380205 7.066479 7.678713 6.817569 8.510195 6.918149 7.369708 7.684546 9.831733 8.592991 8.267147 6.066120 3.792439 2.426538 1.396861 2.798203 0.000000 4.558189 9.082808 8.831294 6.066764 8.023410 8.996243 10.208497 6.648357 7.176679 7.970240 7.462756 9.024721 7.945912 8.721411 8.014308 10.246146 8.882534 8.456347 6.213637 3.793617 2.426683 2.798196 1.397297 2.420735 0.000000 5.059505 9.203381 9.327167 6.268675 7.633364 9.404422 10.644948 7.096359 7.656335 8.396308 7.665087 9.360969 7.964053 8.526469 8.449179 10.658109 9.333453 8.924848 6.691828 4.295512 2.803985 2.423843 2.423873 1.398798 1.398408 0.000000 4.530125 3.203911 2.100043 2.525812 5.271622 2.626537 4.690839 2.486646 4.804040 1.111011 2.222617 2.256382 3.105741 4.553478 2.753248 3.994297 4.112136 4.960936 3.712806 3.746860 5.117338 5.891075 5.934368 7.215350 7.251045 7.812360 0.000000 6.868205 2.033639 2.465247 4.468126 5.442776 2.126954 4.025728 4.246390 6.210375 2.246638 3.191919 1.118600 3.188520 4.135765 3.463338 2.733764 4.375909 5.725260 5.547545 6.408515 7.767588 8.229542 8.787777 9.578709 10.061325 10.418417 3.049011 0.000000 6.449242 2.962783 2.372239 2.084595 3.464729 4.402472 6.696667 4.713954 7.155853 2.205133 1.112200 3.096490 2.245750 2.723863 4.958691 5.678925 6.359381 7.326880 5.958320 5.160867 6.066471 6.287188 7.052126 7.417193 8.074232 8.238204 3.022911 3.514365 0.000000 4.485913 2.096633 4.234194 2.437891 2.565160 3.294585 5.039518 2.858583 4.862767 2.944183 2.208107 2.877187 1.116863 2.204759 3.204373 4.476033 4.402632 5.097700 3.830840 3.878743 4.882897 4.860231 6.199391 6.153291 7.254837 7.238079 3.244280 3.867215 3.121633 0.000000 7.451447 2.847728 4.345861 3.623096 2.080691 5.121347 7.120164 5.710496 7.901091 3.918243 2.739204 3.897185 2.212231 1.103625 5.748942 6.113577 6.953591 7.942010 6.864839 6.415445 7.180614 6.970239 8.391178 8.019005 9.277442 9.113803 4.838721 4.194226 2.404894 3.123988 0.000000 7.095840 2.488326 5.247680 4.309588 2.004554 4.726662 6.309040 5.344194 7.167711 4.445031 3.518672 3.898294 2.188581 1.111259 5.222304 5.484691 6.183375 7.098774 6.345734 6.459490 7.275865 6.952493 8.612981 8.052179 9.518929 9.273037 5.239315 4.317299 3.707248 2.665711 1.805169 0.000000 6.731958 4.045338 0.981900 4.019295 6.465623 3.671744 5.663542 4.614538 6.768581 1.997706 3.232612 2.867302 4.339271 5.464526 4.436129 4.655678 5.576582 6.655091 5.842539 5.861478 7.130430 7.914861 7.790424 9.167501 9.061051 9.685683 2.254217 2.810889 3.322665 4.939500 5.315096 6.127343 0.000000 4.953057 4.297616 3.301886 0.983003 4.230094 4.942227 7.079199 4.071676 6.363787 2.774137 1.994125 4.146866 3.252334 4.122578 4.892292 6.383375 6.320952 6.920971 5.007773 3.336725 4.065485 4.530130 4.866167 5.616089 5.890055 6.216574 2.704628 4.920210 2.300944 3.412288 4.232840 5.160107 3.874767 0.000000 7.205354 3.515440 4.790190 6.366499 7.051437 2.207430 2.157178 4.607467 5.599760 4.280999 5.328127 2.879009 4.869979 5.844356 3.293665 1.083019 3.248069 4.620060 5.533056 7.397027 8.839265 9.339002 9.862334 10.731042 11.188458 11.583925 4.598890 2.583902 5.919964 5.092902 6.210569 5.639254 4.793534 6.943941 0.000000 6.176773 3.966346 5.332325 2.846574 0.983571 5.800739 7.706600 5.293376 7.293869 4.523483 3.024428 4.923458 2.593920 1.996966 5.856798 7.006293 7.104985 7.723577 6.129387 4.997933 5.364250 4.857796 6.601079 5.756618 7.284026 6.919126 5.007184 5.655116 3.135023 2.706983 2.412799 2.851660 6.233436 3.517982 7.442276 0.000000 4.737587 6.316273 7.694449 7.413519 8.528787 4.482947 2.959554 3.949643 2.102991 6.552494 7.326248 5.907036 6.801261 8.047868 3.461039 4.175239 2.200576 1.098046 3.338389 6.140575 7.300096 7.888646 8.073081 9.103552 9.263606 9.732269 6.011642 6.569849 8.386655 6.106137 8.912872 7.964349 7.597838 8.018081 5.111867 8.732189 0.000000 2.435687 5.629771 5.092493 3.110657 6.043100 5.127990 6.546764 3.019916 4.399821 4.161389 4.178018 5.208415 4.849442 6.096051 4.296383 6.412879 5.365724 5.363657 3.130299 1.105960 2.178421 3.397880 2.707956 4.564319 4.078787 4.837952 3.275165 6.199887 5.007919 4.317347 6.627791 6.882250 5.211301 3.048126 7.305080 5.472130 6.361236 0.000000 2.462855 4.534452 4.955581 2.218680 4.428354 4.603593 6.141784 2.567374 4.256600 3.762524 3.303687 4.548015 3.536885 4.632533 3.834677 5.924778 5.006703 5.135070 2.904809 1.116904 2.182924 2.696366 3.411399 4.069609 4.573681 4.838090 3.238277 5.629851 4.229182 2.819999 5.316700 5.358000 5.366483 2.678856 6.791729 3.946515 6.179400 1.766845 0.000000 3.519634 6.150591 7.161196 3.940577 4.546826 6.688346 7.987558 4.662257 5.631214 5.988958 5.094367 6.602565 4.922530 5.412613 5.858570 7.895593 6.811037 6.666819 4.556802 2.720906 2.166306 1.089727 3.417155 2.158156 3.887901 3.410272 5.660599 7.680461 5.818336 4.073624 6.188203 6.013214 7.707118 4.393896 8.759025 4.050875 7.567300 3.718846 2.493170 0.000000 3.456717 8.087683 7.431712 5.248806 7.899895 7.578021 8.738885 5.290450 5.876266 6.635412 6.512294 7.727810 7.177095 8.253933 6.601842 8.787521 7.446241 7.079350 4.900303 2.724966 2.166659 3.417066 1.088669 3.886844 2.156346 3.408405 5.743009 8.713939 7.213337 6.554940 8.783732 9.064769 7.480615 4.994042 9.728727 7.208557 7.908021 2.519547 3.741503 4.320148 0.000000 5.383549 8.542846 9.329253 6.020367 6.360904 9.158676 10.414081 7.049985 7.723705 8.283411 7.286305 9.024822 7.231977 7.477555 8.295848 10.370908 9.187823 8.880355 6.767304 4.664848 3.412729 2.156398 3.887406 1.089207 3.408060 2.159923 7.928787 10.082538 7.831594 6.471758 8.135653 8.090146 9.868763 6.233553 11.240784 5.773353 9.693863 5.506939 4.766230 2.481929 4.976039 0.000000 5.341682 10.022849 9.536643 6.944095 9.058991 9.823871 10.997681 7.477731 7.902252 8.759598 8.335680 9.874186 8.915401 9.727128 8.833475 11.061582 9.665235 9.191721 7.001222 4.666334 3.412672 3.887145 2.156682 3.407825 1.088953 2.159268 7.986357 10.886770 8.913168 8.256163 10.243081 10.550390 9.692087 6.668199 12.008058 8.293081 9.959846 4.780846 5.519781 4.976843 2.479822 4.307773 0.000000 6.091249 10.214901 10.340627 7.254287 8.436193 10.480434 11.709539 8.176256 8.665540 9.439452 8.654265 10.414536 8.942346 9.412728 9.525918 11.732291 10.392665 9.947818 7.744823 5.383772 3.892246 3.409472 3.409745 2.160056 2.159979 1.088260 8.876699 11.466992 9.174223 8.228298 9.976297 10.151499 10.711271 7.174308 12.656120 7.715250 10.724880 5.906376 5.905794 4.307757 4.305939 2.488003 2.487764 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2558091 0.1325410 0.1018935</array>
                  </module>
               </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               id="mol.l202.orient"
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                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a40" 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 a26" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                        </bondArray>
                        <formula concise="C17H18N4O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.27129999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H18N4O4S/c22-7-12-13(23)14(24)16(25-12)21-9-19-11-6-18-17(20-15(11)21)26-8-10-4-2-1-3-5-10/h1-6,9,12-14,16,22-24H,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,24,25,22,23,18,14,20,16,21,17,13,11,10,15,12,19,9,7,8,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.3,17.3,18.2,19.2,20.2/rA:44SOOOONN2N2N2CCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s2s6s10;s2s11;s5s13;s6s8;s6s7;s7s15;s9s17;s1s8s9;s1;s20;s21;s21;s22;s23;s24s25;s10;s12;s11;s13;s14;s14;s3;s4;s16;s5;s18;s20;s20;s22;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 6.016267 0.000000 6.672547 3.558621 0.000000 5.334364 3.653686 3.246296 0.000000 6.113507 3.764665 5.556109 2.959224 0.000000 5.254480 2.429450 3.519072 4.677368 5.697749 0.000000 5.931897 4.417963 5.602679 6.892651 7.667335 2.309400 0.000000 2.772932 3.584838 4.450766 4.107913 5.164436 2.489956 3.643771 0.000000 2.671006 5.668404 6.689039 6.477382 7.210332 4.109159 3.776248 2.454325 0.000000 5.485557 2.449130 1.461737 2.538575 4.520711 2.541657 4.800551 3.170714 5.530708 0.000000 5.715084 2.353231 2.432464 1.462658 3.127684 3.607169 5.901768 3.795795 6.244757 1.539016 0.000000 5.847520 1.479791 2.528733 3.731052 4.818285 1.468163 3.704766 3.168377 5.271411 1.567390 2.427821 0.000000 5.380019 1.491344 3.653008 2.442443 2.442380 3.314937 5.416019 3.439400 5.714719 2.410749 1.538191 2.385199 0.000000 6.352633 2.490794 4.861334 3.129464 1.470172 4.706266 6.671797 4.781733 6.899643 3.813132 2.580976 3.733632 1.529703 0.000000 3.983698 3.231810 4.309601 4.795686 5.774773 1.403302 2.341204 1.355629 2.729025 3.150766 4.079677 2.582540 3.663238 5.056035 0.000000 6.215062 3.393816 4.529689 6.070171 6.920120 1.416463 1.337616 3.578186 4.510281 3.818625 4.922134 2.564604 4.548459 5.807786 2.246553 0.000000 4.538018 4.326223 5.489604 6.227467 7.042881 2.258299 1.412585 2.478809 2.405159 4.476022 5.479110 3.694555 4.966476 6.270139 1.432655 2.169377 0.000000 3.959734 5.451351 6.587674 6.928824 7.655331 3.574372 2.594473 2.843921 1.359796 5.516873 6.415062 4.942389 5.850902 7.087564 2.413846 3.569929 1.413802 0.000000 1.814952 4.845687 5.724615 5.155456 6.023072 3.637398 4.117192 1.368362 1.378303 4.501437 5.062977 4.506144 4.629652 5.829768 2.274294 4.452617 2.727923 2.352139 0.000000 1.929488 5.505332 5.705599 3.765169 4.897140 5.299623 6.650729 3.022778 4.195585 4.622268 4.521121 5.404530 4.507867 5.381012 4.371089 6.545831 5.396654 5.271971 2.925025 0.000000 2.847400 6.203451 6.731107 4.173847 4.612133 6.456671 7.869315 4.260502 5.320129 5.631662 5.146556 6.400647 4.988683 5.461648 5.591761 7.729028 6.623069 6.452201 4.124641 1.508904 0.000000 3.733413 5.747112 6.837310 3.970690 3.518462 6.495342 8.029736 4.587362 5.869185 5.653930 4.854263 6.263439 4.431091 4.539174 5.797987 7.773564 6.890517 6.868738 4.672820 2.544105 1.419228 0.000000 3.571147 7.613025 7.884180 5.318616 5.808240 7.774026 9.089226 5.489575 6.223659 6.892558 6.428217 7.755154 6.378813 6.787366 6.842299 9.026153 7.788723 7.461049 5.154609 2.543376 1.419863 2.444415 0.000000 4.926343 6.844204 8.046500 4.987817 3.996624 7.817312 9.343192 5.973575 7.123201 6.910808 5.942804 7.508957 5.482013 5.250183 7.156356 9.080454 8.217828 8.149749 5.998812 3.842653 2.458760 1.412475 2.821933 0.000000 4.803354 8.473909 8.956410 6.119738 6.113201 8.909351 10.267931 6.691931 7.416484 7.958940 7.288742 8.793896 7.151545 7.284987 8.026261 10.174057 8.983930 8.653583 6.380614 3.843558 2.461286 2.825750 1.412431 2.446016 0.000000 5.373694 8.141848 9.031584 5.981476 5.338317 8.931739 10.384939 6.899991 7.814777 7.970132 7.082399 8.689500 6.771796 6.620840 8.165797 10.201662 9.176882 8.962742 6.743559 4.354273 2.845432 2.451095 2.448973 1.414556 1.414731 0.000000 4.545361 3.108866 2.136785 2.635989 4.809247 2.586820 4.639287 2.418173 4.728337 1.105496 2.173528 2.215158 2.864401 4.335233 2.696729 3.918512 4.040268 4.881357 3.644061 3.754023 4.931642 5.190942 6.135053 6.529704 7.305210 7.478003 0.000000 6.908314 2.088718 2.556105 4.470831 5.564028 2.085767 3.962759 4.192522 6.153892 2.211153 3.079833 1.103882 3.211388 4.357915 3.425049 2.655442 4.304941 5.654930 5.502382 6.463152 7.467270 7.310101 8.811077 8.524282 9.844039 9.719962 3.031632 0.000000 6.825484 2.690970 2.474628 2.129276 3.439759 4.237424 6.531212 4.836520 7.275123 2.157911 1.110818 2.850042 2.184869 2.758782 4.954660 5.412442 6.299111 7.342856 6.135924 5.585527 6.121270 5.727768 7.364077 6.689184 8.138205 7.843671 3.049609 3.134946 0.000000 4.327458 2.138384 4.153611 2.612264 2.613960 3.261015 5.164944 2.642603 4.817453 2.746949 2.176109 2.788256 1.107656 2.168919 3.163514 4.540866 4.456917 5.128405 3.683736 3.591061 4.100166 3.626507 5.516041 4.794232 6.347099 6.049503 2.764843 3.804482 3.095263 0.000000 7.351882 2.797776 4.815687 3.466641 2.143565 5.162411 7.196123 5.613547 7.819406 4.047113 2.774113 3.975445 2.182285 1.110294 5.749263 6.186565 6.963271 7.907496 6.758023 6.286030 6.391804 5.487968 7.682492 6.122708 8.151390 7.462828 4.781651 4.345883 2.487531 3.093700 0.000000 6.539218 2.722388 5.690718 4.133111 2.066243 4.898957 6.594728 5.017366 6.876093 4.550595 3.522882 4.141731 2.179136 1.101479 5.188638 5.835674 6.237157 7.000127 5.948655 5.837325 5.861978 4.843310 7.194420 5.468627 7.631593 6.879501 5.020465 4.751012 3.743602 2.555117 1.799241 0.000000 6.707648 4.187460 0.989733 3.986081 6.407633 3.548623 5.371432 4.506400 6.532464 2.028192 3.288294 2.919344 4.406951 5.721271 4.268634 4.401859 5.298313 6.365013 5.685882 5.908494 7.080311 7.353818 8.175593 8.624790 9.338362 9.541866 2.324404 2.882800 3.454120 4.757848 5.747131 6.494749 0.000000 5.894426 4.361514 3.063938 0.990038 3.803333 5.195692 7.421482 4.730166 7.078344 2.804122 2.022512 4.209272 3.310192 3.985384 5.381366 6.559968 6.800499 7.521359 5.763501 4.240056 4.696301 4.665797 5.684484 5.623839 6.498602 6.474869 2.902772 4.807618 2.375875 3.552894 4.139635 5.032401 3.752719 0.000000 7.265035 3.635760 4.666737 6.555503 7.357764 2.187926 2.154757 4.574906 5.594469 4.203122 5.273515 2.847714 4.971329 6.117129 3.282073 1.088949 3.230350 4.608766 5.522602 7.477083 8.628290 8.593360 9.951839 9.869477 11.073440 11.039835 4.534715 2.500234 5.555028 5.178317 6.317536 6.141282 4.557696 6.988990 0.000000 5.922526 3.952335 5.047087 2.148643 0.996732 5.687313 7.778249 5.039564 7.207868 4.130423 2.686435 4.746828 2.508169 2.021087 5.750576 7.001235 7.103186 7.716490 5.930899 4.470013 4.237292 3.333124 5.384814 3.913505 5.766266 5.140161 4.359925 5.502025 3.035593 2.677669 2.515383 2.884002 5.890807 2.913114 7.462215 0.000000 4.766987 6.388711 7.560391 8.022377 8.671575 4.461472 2.971545 3.937201 2.100101 6.545940 7.480405 5.883298 6.879228 8.075898 3.435473 4.173603 2.204310 1.094480 3.333223 6.244038 7.386717 7.821571 8.320810 9.059600 9.492224 9.828504 5.933957 6.503974 8.383235 6.171733 8.889626 7.913038 7.279273 8.609705 5.117305 8.773757 0.000000 2.455292 6.134831 5.689451 4.027105 5.671599 5.715864 7.059062 3.545515 4.633102 4.828792 4.890710 5.813309 5.181075 6.148117 4.829038 6.949875 5.827526 5.694582 3.441287 1.101838 2.179279 3.402981 2.735591 4.585440 4.116361 4.874452 3.871222 6.805896 5.909090 4.381043 6.958579 6.717091 5.770323 4.255481 7.864549 5.100721 6.638988 0.000000 2.461367 4.436151 4.743487 2.881497 4.155255 4.375737 5.958331 2.343265 4.109796 3.579646 3.463094 4.346575 3.454118 4.446846 3.621993 5.691032 4.819381 4.968023 2.735806 1.099766 2.185408 2.695179 3.449482 4.093465 4.627023 4.886418 2.793519 5.405043 4.548012 2.588366 5.316575 4.960638 5.028177 3.467768 6.563411 3.734734 6.017190 1.800586 0.000000 3.852628 4.725158 6.173977 3.411578 2.629756 5.674342 7.287510 4.033692 5.567014 4.914631 4.049549 5.369299 3.423517 3.502259 5.111135 6.941795 6.252716 6.400868 4.356714 2.762925 2.187244 1.095992 3.443263 2.169420 3.921608 3.437910 4.591485 6.399530 4.910732 2.638042 4.500563 3.772021 6.753916 4.255572 7.706520 2.598752 7.384785 3.727129 2.479253 0.000000 3.550459 8.161526 8.091040 5.823482 6.704430 8.032087 9.228004 5.684448 6.198211 7.192105 6.925774 8.119976 7.010359 7.588101 7.032127 9.243504 7.896182 7.473101 5.220035 2.748827 2.180946 3.439546 1.097443 3.919369 2.176955 3.441912 6.325615 9.159677 7.888133 6.135435 8.467890 8.036265 8.259477 6.072274 10.199434 6.214195 8.283310 2.554533 3.784868 4.353008 0.000000 5.744962 6.830986 8.355940 5.263228 3.642641 8.093613 9.657214 6.483226 7.722818 7.208974 6.091953 7.683712 5.484429 4.954420 7.555883 9.325206 8.624331 8.649203 6.623459 4.714304 3.446048 2.171615 3.917391 1.095532 3.442127 2.183303 6.979327 8.649659 6.720334 4.927436 5.767607 5.060075 9.021188 5.957255 10.043326 3.766306 9.554463 5.523575 4.780642 2.485323 5.014817 0.000000 5.557756 9.546126 9.871973 7.081021 7.167099 9.902737 11.205920 7.632700 8.200169 8.932000 8.298722 9.817301 8.225077 8.364303 8.979635 11.157133 9.892497 9.481120 7.232064 4.718983 3.451625 3.921644 2.176923 3.440548 1.095900 2.180712 8.238717 10.864132 9.136294 7.422646 9.210485 8.719844 10.212888 7.378486 12.074668 6.792217 10.275215 4.826383 5.583202 5.017502 2.503750 4.350844 0.000000 6.418563 9.017255 9.992251 6.867277 5.965898 9.937792 11.395210 7.954465 8.832532 8.949026 7.974244 9.649970 7.631888 7.317130 9.199807 11.201104 10.201714 9.977867 7.794793 5.450147 3.941315 3.444370 3.442616 2.181966 2.181720 1.095884 8.509086 10.663011 8.665760 6.966403 8.106609 7.525439 10.541174 7.340750 12.019104 5.830369 10.821878 5.949906 5.962470 4.341111 4.347341 2.519046 2.514064 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2535867 0.1443086 0.1063129</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= 294 294 295 295 295 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="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= 19306 NPrTT= 98502 LenC2= 16473 LenP2D= 50621.</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= 304 RedAO= T EigKep= 1.08D-03 NBF= 304</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304</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= 297 297 297 297 297 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">-1574.55163530938</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.54783728572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003798023657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.86654135598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.318704070260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.86002562651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006515729473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.92861436461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068588738107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.93774841246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009134047843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.93827211694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000523704485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.93839845135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000126334409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.93841186046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013409111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.93845427452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042414057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.93846239344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008118920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.93845987652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002516922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.93846289255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003016032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.93846296645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.93846296908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.93846296920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.93846296926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</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">-1574.93846297</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.569397558192e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.727945151263e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.066634687308e+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=      299534 IEndB=      299534 NGot=   939524096 MDV=   939333923</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939333923 LenY=   939241066</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">-4.30388229e-01 -2.03910124e+00 -1.80823055e+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 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016056685 0.028724373 -0.000569189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011195111 -0.006204137 0.014004642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007617650 -0.021678233 -0.018848588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026481416 -0.002228332 -0.002248978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025646837 -0.002751975 0.013479564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009799080 0.013740421 -0.001385923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005876591 0.007625134 0.003078390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016836086 -0.008749741 0.003006908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007715631 0.001527620 -0.001193960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006161691 -0.001485800 0.006755757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003180137 0.014873065 0.005683109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004693470 0.013409711 0.000532511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005880175 -0.005268356 0.005380904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003806913 0.007016506 0.008110450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002892461 0.010237288 -0.003128677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021641842 -0.006242417 -0.008336341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006040770 -0.017173625 0.000262836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007092209 0.000397430 0.001495738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018949830 0.004904634 0.003303140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011692499 -0.026381807 0.002747382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001645233 -0.009373074 -0.003733888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003238744 -0.000699068 0.004742026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001394049 0.000889770 -0.003744138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004552989 -0.002242669 0.009931809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006662987 0.001750216 -0.009034863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010210611 -0.001102367 0.000350604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000624513 0.000622384 0.009183474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007869817 0.006746326 -0.007456351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008461296 0.004325147 0.002086369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002028001 -0.009409870 -0.001469582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007441974 -0.001048926 -0.004791079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001823808 -0.000744473 -0.008383202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004226909 0.000811222 -0.005056525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002781047 -0.002455255 -0.004921513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003513671 -0.001246271 0.000910815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004126220 -0.001131808 -0.004299608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001339040 -0.001821028 -0.000366846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001861306 0.003240478 -0.000590755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004610230 0.009316636 -0.004416147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003315574 -0.000479871 0.002836731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003238468 0.001073965 -0.004215888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002049046 -0.001184535 0.003884936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002864416 0.000503829 -0.003812329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005106842 -0.000632518 0.000236273</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.028724373</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008394304</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">-1574.96643444243</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.96647237280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037930369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.96647068695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001685843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.96647307515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002388198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.96647308460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.96647310254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.96647310349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.96647310362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.96647310365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-1574.96647310</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.568540434222e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.740045328918e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.073031482226e+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=      299534 IEndB=      299534 NGot=   939524096 MDV=   939333923</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939333923 LenY=   939241066</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="304">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="304">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="304">-88.098574 -18.804668 -18.803651 -18.799063 -18.761420 -14.089883 -14.035023 -14.023355 -14.021159 -10.027344 -10.007887 -10.004390 -9.992064 -9.991308 -9.986380 -9.971422 -9.969365 -9.958131 -9.954578 -9.930186 -9.917760 -9.905355 -9.904956 -9.904447 -9.902033 -9.900286 -7.699387 -5.722649 -5.717052 -5.709312 -0.996829 -0.977146 -0.965733 -0.962202 -0.928487 -0.923277 -0.857856 -0.830597 -0.778664 -0.750673 -0.738456 -0.719911 -0.712653 -0.674918 -0.671377 -0.650917 -0.629057 -0.614030 -0.593249 -0.580762 -0.564037 -0.553204 -0.543498 -0.524657 -0.519190 -0.515504 -0.498738 -0.481896 -0.478584 -0.474377 -0.456476 -0.449760 -0.432055 -0.427973 -0.423948 -0.417053 -0.414464 -0.408247 -0.407372 -0.398738 -0.386022 -0.376419 -0.371107 -0.368469 -0.366241 -0.363087 -0.356454 -0.335040 -0.330672 -0.322158 -0.321258 -0.312129 -0.303644 -0.298867 -0.292279 -0.287125 -0.281322 -0.277436 -0.267389 -0.263560 -0.253084 -0.245888 -0.242814 -0.226035 -0.222916 -0.219528 -0.216094 -0.201018 -0.096581 -0.066119 -0.049168 -0.037373 -0.034739 -0.015841 0.003269 0.008865 0.028675 0.036284 0.048208 0.059793 0.066648 0.080511 0.083693 0.086882 0.089925 0.095052 0.103988 0.107717 0.110043 0.121770 0.129028 0.134190 0.136880 0.138039 0.141475 0.142899 0.146933 0.148997 0.154608 0.161388 0.164388 0.175208 0.177335 0.183716 0.186484 0.198905 0.204430 0.217008 0.223624 0.225928 0.227702 0.235274 0.239311 0.246663 0.253388 0.259056 0.264508 0.268805 0.276384 0.278667 0.282484 0.292022 0.295292 0.298827 0.303431 0.304253 0.317043 0.322225 0.324830 0.326713 0.332131 0.340001 0.342173 0.347448 0.353684 0.357293 0.357924 0.361575 0.367308 0.371534 0.380762 0.383488 0.386202 0.390136 0.394388 0.402343 0.407581 0.409842 0.420086 0.422563 0.424909 0.432663 0.438293 0.445774 0.449264 0.460183 0.466402 0.472109 0.480169 0.498584 0.499568 0.510885 0.520294 0.523444 0.545571 0.553519 0.560806 0.571019 0.588220 0.598107 0.606872 0.609757 0.615408 0.623394 0.630203 0.644920 0.646357 0.652038 0.659765 0.673235 0.686686 0.695106 0.703456 0.708174 0.728273 0.737822 0.742409 0.764332 0.770148 0.784940 0.790363 0.806725 0.816497 0.826841 0.830354 0.840989 0.843578 0.857407 0.873245 0.894079 0.894941 0.920480 0.921914 0.928340 0.933489 0.943512 0.952262 0.969586 0.977922 0.986747 0.988510 0.999751 1.016744 1.032706 1.058367 1.069308 1.079345 1.086141 1.099441 1.121569 1.134710 1.144574 1.155150 1.170960 1.184113 1.198204 1.213772 1.233598 1.260282 1.281095 1.293136 1.304486 1.362152 1.377962 1.401447 1.418326 1.438155 1.489889 1.500150 1.542624 1.636913 1.678954 1.754024 1.797191 5.129814 5.143013 5.245632 7.451329 22.304660 22.360210 22.401573 22.424682 22.482448 22.513426 22.534971 22.543811 22.560240 22.562561 22.599654 22.622333 22.636889 22.668058 22.679950 22.683299 22.783659 31.473889 31.492800 31.516002 31.546326 41.461660 41.482672 41.513111 41.541347 191.706484</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="304">121.095984 29.118116 29.118029 29.116938 29.118843 22.043866 22.045072 22.046987 22.046002 15.959369 15.956812 15.952579 15.954886 15.957470 15.957615 15.956601 15.954862 15.951774 15.958697 15.955682 15.955967 15.955869 15.955249 15.956341 15.955810 15.954510 18.393015 17.452856 17.461819 17.472491 2.100483 2.203643 2.601732 2.314671 2.531673 1.883397 2.062539 2.140174 1.502320 1.823425 1.898722 1.772587 1.698024 1.898612 1.606563 1.715627 1.730216 1.698954 1.751133 1.696089 1.773094 1.587846 1.435800 1.483480 1.512350 1.597136 1.615221 1.776776 1.436514 1.549375 1.033633 1.528383 1.473757 1.415711 1.530481 1.285303 1.521636 1.534222 1.348772 1.501075 1.459484 1.328193 1.262471 1.483612 1.368116 1.551626 1.310930 2.078116 1.992052 1.352341 1.546497 2.095096 1.442952 1.459552 1.612034 2.035750 2.086342 1.865801 1.967476 1.701203 2.123105 2.095489 2.215692 1.978050 1.367984 1.392760 1.887581 1.858652 1.727749 1.938645 1.656974 1.569805 1.781310 1.829514 1.721022 1.971638 2.396863 1.755631 1.716168 1.677435 2.013708 1.591824 1.450989 1.950971 1.816398 1.532677 1.693289 1.499538 1.619471 1.457216 1.492579 1.528230 1.398437 1.611570 1.290710 2.014037 1.818073 1.715001 1.863046 1.723147 1.578321 1.905593 1.732935 1.692154 1.830871 2.100180 1.537581 1.481586 1.374172 1.329659 1.719159 1.195457 1.690247 1.753398 1.503812 1.941386 1.632465 1.467775 1.391582 1.762760 1.723973 1.425517 1.465664 1.611506 1.651705 1.760301 1.598595 1.615712 1.831616 1.862119 1.705667 1.579181 1.694170 2.045422 1.847591 2.114851 1.804846 1.976665 2.017150 1.805151 1.558864 2.090238 1.918474 1.880104 1.834159 1.993235 2.192756 1.984974 2.343648 1.854394 1.863837 2.252463 1.936925 2.356471 2.607454 1.933170 2.256720 2.213825 2.392843 1.751248 2.061351 1.936694 2.456067 2.925968 2.433683 2.294562 2.490966 2.565951 2.058215 2.368254 2.352800 2.173948 2.562833 2.283865 2.856116 2.292174 2.167537 2.293984 2.091595 2.280017 2.222200 2.381923 2.440431 2.363898 2.626009 2.717493 2.492436 2.479924 2.470710 2.691991 2.574054 2.812710 2.614942 2.924178 2.838825 2.792176 2.654408 2.761543 2.842095 2.650466 2.810174 2.867813 2.902160 2.788913 2.837743 2.793391 2.893061 2.858749 2.938626 2.791878 2.814617 2.809825 2.921091 2.929921 2.871220 2.965049 2.968625 2.781789 2.754990 2.854692 2.881151 2.960181 2.772254 2.788683 2.809918 2.743522 2.849792 2.963320 2.903193 2.972245 2.907551 2.805757 2.999558 3.041835 3.775003 3.670011 4.084267 3.514792 3.135253 4.106938 4.765497 4.693261 5.131785 5.149182 13.838653 13.879047 13.877210 29.774867 57.408647 57.405510 57.410562 57.404760 57.398058 57.411363 57.410389 57.401306 57.405921 57.402434 57.388515 57.395303 57.381755 57.386003 57.392001 57.396139 57.381349 80.072144 80.071947 80.069075 80.069321 105.851620 105.851063 105.843613 105.842008 495.268067</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.568540434222D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11937.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-17T10:42:13.000+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 O O O O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">0.351623 -0.237485 -0.446203 -0.444159 -0.418270 -0.198179 -0.050840 0.011504 0.043715 -0.191630 -0.158528 -0.145844 -0.013297 -0.403720 0.185840 -0.195875 0.004330 -0.334729 -0.420807 -0.880414 0.463608 -0.377960 -0.374794 -0.222836 -0.225034 -0.241694 0.298102 0.256133 0.269477 0.271271 0.195272 0.241871 0.353770 0.358029 0.270033 0.348195 0.265683 0.257877 0.350630 0.246855 0.242344 0.232149 0.230427 0.233561</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-14.08988 -14.03502 -14.02336 -14.02116 -10.02734 -10.00789 -10.00439 -9.99206 -9.99131 -9.98638 -9.97142 -9.96936 -9.95813 -9.95458 -9.93019 -9.91776 -9.90535 -9.90496 -9.90445 -9.90203 -9.90029 -7.69939 -5.72265 -5.71705 -5.70931 -0.99683 -0.97715 -0.96573 -0.96220 -0.92849 -0.92328 -0.85786 -0.83060 -0.77866 -0.75067 -0.73846 -0.71991 -0.71265 -0.67492 -0.67138 -0.65092 -0.62906 -0.61403 -0.59325 -0.58076 -0.56404 -0.55320 -0.54350 -0.52466 -0.51919 -0.51550 -0.49874 -0.48190 -0.47858 -0.47438 -0.45648 -0.44976 -0.43206 -0.42797 -0.42395 -0.41705 -0.41446 -0.40825 -0.40737 -0.39874 -0.38602 -0.37642 -0.37111 -0.36847 -0.36624 -0.36309 -0.35645 -0.33504 -0.33067 -0.32216 -0.32126 -0.31213 -0.30364 -0.29887 -0.29228 -0.28712 -0.28132 -0.27744 -0.26739 -0.26356 -0.25308 -0.24589 -0.24281 -0.22603 -0.22292 -0.21953 -0.21609 -0.20102</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="206">-0.09658 -0.06612 -0.04917 -0.03737 -0.03474 -0.01584 0.00327 0.00887 0.02867 0.03628 0.04821 0.05979 0.06665 0.08051 0.08369 0.08688 0.08992 0.09505 0.10399 0.10772 0.11004 0.12177 0.12903 0.13419 0.13688 0.13804 0.14148 0.14290 0.14693 0.14900 0.15461 0.16139 0.16439 0.17521 0.17733 0.18372 0.18648 0.19891 0.20443 0.21701 0.22362 0.22593 0.22770 0.23527 0.23931 0.24666 0.25339 0.25906 0.26451 0.26880 0.27638 0.27867 0.28248 0.29202 0.29529 0.29883 0.30343 0.30425 0.31704 0.32223 0.32483 0.32671 0.33213 0.34000 0.34217 0.34745 0.35368 0.35729 0.35792 0.36158 0.36731 0.37153 0.38076 0.38349 0.38620 0.39014 0.39439 0.40234 0.40758 0.40984 0.42009 0.42256 0.42491 0.43266 0.43829 0.44577 0.44926 0.46018 0.46640 0.47211 0.48017 0.49858 0.49957 0.51088 0.52029 0.52344 0.54557 0.55352 0.56081 0.57102 0.58822 0.59811 0.60687 0.60976 0.61541 0.62339 0.63020 0.64492 0.64636 0.65204 0.65976 0.67324 0.68669 0.69511 0.70346 0.70817 0.72827 0.73782 0.74241 0.76433 0.77015 0.78494 0.79036 0.80672 0.81650 0.82684 0.83035 0.84099 0.84358 0.85741 0.87324 0.89408 0.89494 0.92048 0.92191 0.92834 0.93349 0.94351 0.95226 0.96959 0.97792 0.98675 0.98851 0.99975 1.01674 1.03271 1.05837 1.06931 1.07934 1.08614 1.09944 1.12157 1.13471 1.14457 1.15515 1.17096 1.18411 1.19820 1.21377 1.23360 1.26028 1.28110 1.29314 1.30449 1.36215 1.37796 1.40145 1.41833 1.43816 1.48989 1.50015 1.54262 1.63691 1.67895 1.75402 1.79719 5.12981 5.14301 5.24563 7.45133 22.30466 22.36021 22.40157 22.42468 22.48245 22.51343 22.53497 22.54381 22.56024 22.56256 22.59965 22.62233 22.63689 22.66806 22.67995 22.68330 22.78366 31.47389 31.49280 31.51600 31.54633 41.46166 41.48267 41.51311 41.54135 191.70648</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="304">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="304">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="304">-88.09857 -18.80467 -18.80365 -18.79906 -18.76142 -14.08988 -14.03502 -14.02336 -14.02116 -10.02734 -10.00789 -10.00439 -9.99206 -9.99131 -9.98638 -9.97142 -9.96936 -9.95813 -9.95458 -9.93019 -9.91776 -9.90535 -9.90496 -9.90445 -9.90203 -9.90029 -7.69939 -5.72265 -5.71705 -5.70931 -0.99683 -0.97715 -0.96573 -0.96220 -0.92849 -0.92328 -0.85786 -0.83060 -0.77866 -0.75067 -0.73846 -0.71991 -0.71265 -0.67492 -0.67138 -0.65092 -0.62906 -0.61403 -0.59325 -0.58076 -0.56404 -0.55320 -0.54350 -0.52466 -0.51919 -0.51550 -0.49874 -0.48190 -0.47858 -0.47438 -0.45648 -0.44976 -0.43206 -0.42797 -0.42395 -0.41705 -0.41446 -0.40825 -0.40737 -0.39874 -0.38602 -0.37642 -0.37111 -0.36847 -0.36624 -0.36309 -0.35645 -0.33504 -0.33067 -0.32216 -0.32126 -0.31213 -0.30364 -0.29887 -0.29228 -0.28712 -0.28132 -0.27744 -0.26739 -0.26356 -0.25308 -0.24589 -0.24281 -0.22603 -0.22292 -0.21953 -0.21609 -0.20102 -0.09658 -0.06612 -0.04917 -0.03737 -0.03474 -0.01584 0.00327 0.00887 0.02867 0.03628 0.04821 0.05979 0.06665 0.08051 0.08369 0.08688 0.08992 0.09505 0.10399 0.10772 0.11004 0.12177 0.12903 0.13419 0.13688 0.13804 0.14148 0.14290 0.14693 0.14900 0.15461 0.16139 0.16439 0.17521 0.17733 0.18372 0.18648 0.19891 0.20443 0.21701 0.22362 0.22593 0.22770 0.23527 0.23931 0.24666 0.25339 0.25906 0.26451 0.26880 0.27638 0.27867 0.28248 0.29202 0.29529 0.29883 0.30343 0.30425 0.31704 0.32223 0.32483 0.32671 0.33213 0.34000 0.34217 0.34745 0.35368 0.35729 0.35792 0.36158 0.36731 0.37153 0.38076 0.38349 0.38620 0.39014 0.39439 0.40234 0.40758 0.40984 0.42009 0.42256 0.42491 0.43266 0.43829 0.44577 0.44926 0.46018 0.46640 0.47211 0.48017 0.49858 0.49957 0.51088 0.52029 0.52344 0.54557 0.55352 0.56081 0.57102 0.58822 0.59811 0.60687 0.60976 0.61541 0.62339 0.63020 0.64492 0.64636 0.65204 0.65976 0.67324 0.68669 0.69511 0.70346 0.70817 0.72827 0.73782 0.74241 0.76433 0.77015 0.78494 0.79036 0.80672 0.81650 0.82684 0.83035 0.84099 0.84358 0.85741 0.87324 0.89408 0.89494 0.92048 0.92191 0.92834 0.93349 0.94351 0.95226 0.96959 0.97792 0.98675 0.98851 0.99975 1.01674 1.03271 1.05837 1.06931 1.07934 1.08614 1.09944 1.12157 1.13471 1.14457 1.15515 1.17096 1.18411 1.19820 1.21377 1.23360 1.26028 1.28110 1.29314 1.30449 1.36215 1.37796 1.40145 1.41833 1.43816 1.48989 1.50015 1.54262 1.63691 1.67895 1.75402 1.79719 5.12981 5.14301 5.24563 7.45133 22.30466 22.36021 22.40157 22.42468 22.48245 22.51343 22.53497 22.54381 22.56024 22.56256 22.59965 22.62233 22.63689 22.66806 22.67995 22.68330 22.78366 31.47389 31.49280 31.51600 31.54633 41.46166 41.48267 41.51311 41.54135 191.70648</array>
                        <matrix cols="304"
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                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
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                        </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="304">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="304">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  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="304">0.74110 1.22725 0.97903 1.00652 1.09380 0.84877 1.79224 1.79415 1.80750 0.21173 0.21152 0.20955 0.62090 0.64523 0.81380 0.42407 0.47464 0.83184 1.13246 0.85923 0.95134 0.92811 0.99034 1.31715 1.08202 0.20410 0.44864 0.32298 1.13234 0.85945 0.94469 0.91962 1.18754 1.12445 1.12814 0.39693 0.41327 0.33754 1.13231 0.85950 0.93978 0.92734 1.08459 1.26215 1.09949 0.38334 0.45258 0.32467 1.13235 0.85950 0.94512 0.91307 1.02326 1.32025 1.09244 0.33634 0.51353 0.30986 1.15923 0.83091 0.83040 0.71218 0.99290 0.97780 1.11342 0.10170 0.08287 0.38453 1.15986 0.83021 0.89367 0.78031 0.99623 1.01704 0.87914 0.16276 0.06312 0.26773 1.15964 0.83037 0.87452 0.73815 0.94995 1.10060 0.90742 -0.00151 0.18520 0.27222 1.15976 0.83033 0.88961 0.73541 0.98469 1.06779 0.87173 0.02413 0.13254 0.26449 1.17440 0.81398 0.73952 0.58348 0.83925 0.86529 0.85735 0.08600 0.09462 0.14977 1.17443 0.81400 0.74399 0.55639 0.76994 0.94111 0.84712 0.04951 0.18827 0.05438 1.17449 0.81399 0.74816 0.60215 0.93968 0.79044 0.79260 0.12034 0.09279 0.05997 1.17444 0.81389 0.74730 0.56946 0.75022 0.92246 0.88202 0.02980 0.10020 0.04850 1.17439 0.81418 0.74348 0.63701 0.72923 0.94240 0.92100 0.06744 0.19390 0.13651 1.17428 0.81399 0.76964 0.24859 0.87626 0.88418 0.83312 -0.03090 0.05275 0.17452 1.17443 0.81413 0.78288 0.43171 0.87225 0.87160 0.81660 0.13316 0.11005 0.19702 1.17427 0.81400 0.75921 0.37827 0.85235 0.92857 0.84373 0.07310 -0.04223 0.21665 1.17444 0.81405 0.77194 0.52116 0.85729 0.97846 0.73884 0.11749 0.17362 0.18680 1.17443 0.81422 0.76994 0.54755 0.87890 0.85928 0.80030 0.06452 0.24250 0.22154 1.17432 0.81406 0.71245 0.90980 0.92899 0.76883 0.95046 0.14134 0.14244 0.30919 1.17440 0.81404 0.75564 0.36943 0.89052 0.79847 0.89298 -0.21593 0.15081 -0.16269 1.17441 0.81397 0.75505 0.56633 0.93886 0.78031 0.88592 0.16708 0.19741 0.11590 1.17440 0.81407 0.75303 0.54907 0.91356 0.79144 0.90356 0.02064 0.23448 0.21852 1.17442 0.81414 0.75719 0.52172 0.90988 0.78606 0.90648 -0.03363 0.22913 0.16285 1.17442 0.81416 0.75614 0.51669 0.92784 0.78375 0.89152 0.09912 0.19556 0.06439 1.17443 0.81417 0.75609 0.53292 0.93258 0.78319 0.88398 0.11785 0.20597 0.03984 0.50857 0.18828 0.51248 0.24148 0.51036 0.23425 0.51009 0.23029 0.51337 0.29647 0.51375 0.24820 0.48536 0.15711 0.48118 0.15112 0.51065 0.21850 0.47482 0.15204 0.51167 0.21886 0.51076 0.21806 0.50389 0.17963 0.51254 0.23419 0.51597 0.25066 0.51481 0.24525 0.51615 0.25823 0.51587 0.25545</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 O O O O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">0.266382 -0.236381 -0.443989 -0.465762 -0.445717 -0.185922 -0.050075 -0.016570 0.039520 -0.203670 -0.139140 -0.134596 -0.038283 -0.359519 0.203591 -0.203825 0.002069 -0.334102 -0.373180 -0.851880 0.532313 -0.395257 -0.372780 -0.228251 -0.223600 -0.241022 0.303146 0.246045 0.255395 0.259616 0.190165 0.238054 0.357526 0.367707 0.270844 0.373135 0.269474 0.271180 0.316478 0.253276 0.233365 0.239938 0.225617 0.228683</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">-1.09788300e+00 -1.87097198e+00 -1.29424814e+00</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">-2.7905 -4.7555 -3.2897</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.4206</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-149.5758 -169.9866 -155.6043</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.8474 0.9963 6.0335</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.8131 -11.5977 2.7846 6.8474 0.9963 6.0335</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">22.6069 -56.0526 -3.0162 -17.1730 -51.0437 -26.5160 -8.3177 -9.1782 6.7395 5.5401</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7476.5255 -4015.7790 -1365.8016 531.1195 411.2383 236.7656 470.4518 441.3291 433.6117 -2284.3748 -1528.2533 -948.5611 53.1140 136.0355 170.2622</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">-1574.9664731</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.731E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.592E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.5523293,-8.6226011,2.0702718,5.0909064,0.7407523,4.4857774</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H18N4O4S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.097883 -1.870972 -1.2942481</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.46604693"
                        y3="2.31593263"
                        z3="-1.23340849">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000025665 0.000017785 0.000001417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000003769 -0.000013295 0.000021203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000013210 0.000006605 -0.000002477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000030526 0.000012987 0.000026763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000059504 -0.000007661 0.000018021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000102083 -0.000033588 -0.000056930</array>
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                  <bond atomRefs2="a20 a21" order="S"/>
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                  <bond atomRefs2="a23 a41" order="S"/>
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               <formula convention="iupac:inchi"
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               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
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               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000235487</scalar>
               </parameter>
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                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
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                  <scalar dataType="xsd:string">17-Dec-2017</scalar>
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
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               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
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               <parameter dictRef="cc:method">
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               </parameter>
               <parameter dictRef="cc:basis">
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               <parameter dictRef="g:operation">
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               </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>
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                        id="a25"
                        x3="5.6419"
                        y3="-0.05736"
                        z3="-1.27772"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.76339"
                        y3="-0.66849"
                        z3="-0.00759"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.59659"
                        y3="-1.04244"
                        z3="-1.2770"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.88788"
                        y3="-1.63856"
                        z3="0.61652"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.48965"
                        y3="-3.63616"
                        z3="0.32341"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.17868"
                        y3="-0.94031"
                        z3="1.09439"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.57309"
                        y3="-3.59367"
                        z3="2.63554"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.05517"
                        y3="-2.04662"
                        z3="3.39427"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.40315"
                        y3="-2.20163"
                        z3="-2.16889"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.0765"
                        y3="-3.40832"
                        z3="-1.44861"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.16414"
                        y3="0.45971"
                        z3="1.08515"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.38782"
                        y3="-3.11155"
                        z3="1.13569"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.48085"
                        y3="4.68237"
                        z3="0.01005"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.76958"
                        y3="0.3149"
                        z3="-2.62344"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.02124"
                        y3="-0.09704"
                        z3="-1.03838"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.44409"
                        y3="-0.75053"
                        z3="0.88389"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.27875"
                        y3="0.77525"
                        z3="-2.75681"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.68429"
                        y3="-1.39512"
                        z3="1.74579"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.53538"
                        y3="0.13231"
                        z3="-1.8833"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.75035"
                        y3="-0.95374"
                        z3="0.37387"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a40" 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 a26" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
               </bondArray>
               <formula concise="C17H18N4O4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">356.27129999999977</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/C17H18N4O4S/c22-7-12-13(23)14(24)16(25-12)21-9-19-11-6-18-17(20-15(11)21)26-8-10-4-2-1-3-5-10/h1-6,9,12-14,16,22-24H,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,24,25,22,23,18,14,20,16,21,17,13,11,10,15,12,19,9,7,8,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.3,17.3,18.2,19.2,20.2/rA:44SOOOONN2N2N2CCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s2s6s10;s2s11;s5s13;s6s8;s6s7;s7s15;s9s17;s1s8s9;s1;s20;s21;s21;s22;s23;s24s25;s10;s12;s11;s13;s14;s14;s3;s4;s16;s5;s18;s20;s20;s22;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-24096.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=000235487-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000235487</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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">31.9720718 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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">0.000192 0.000049 0.089559 0.026054</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">-1.193910e-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">2523.5069285981</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">304</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">708</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">304</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">98</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">98</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="1.466047"
                                 y3="2.315933"
                                 z3="-1.233408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.146436"
                                 y3="-1.454315"
                                 z3="1.755013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.908132"
                                 y3="-2.716633"
                                 z3="-1.483838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.227389"
                                 y3="-2.839966"
                                 z3="-0.652133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.347599"
                                 y3="-2.816063"
                                 z3="2.086766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.110687"
                                 y3="0.278831"
                                 z3="0.351926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.162903"
                                 y3="2.314588"
                                 z3="0.638041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.891955"
                                 y3="1.105594"
                                 z3="-0.41851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.791084"
                                 y3="3.555566"
                                 z3="-0.524224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.095959"
                                 y3="-1.817122"
                                 z3="-0.666569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.033863"
                                 y3="-2.656544"
                                 z3="0.065479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.896319"
                                 y3="-1.164682"
                                 z3="0.512608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.76692"
                                 y3="-1.844908"
                                 z3="1.344549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.062353"
                                 y3="-2.624226"
                                 z3="2.456412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.171192"
                                 y3="1.260888"
                                 z3="0.0024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.275546"
                                 y3="0.985569"
                                 z3="0.739213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.841785"
                                 y3="2.514436"
                                 z3="0.17967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.078371"
                                 y3="3.67071"
                                 z3="-0.101521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.259043"
                                 y3="2.29246"
                                 z3="-0.66988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.840015"
                                 y3="0.446696"
                                 z3="-1.531785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.199903"
                                 y3="0.069639"
                                 z3="-0.997626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.331808"
                                 y3="-0.544467"
                                 z3="0.275041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.368338"
                                 y3="0.305267"
                                 z3="-1.769151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.604165"
                                 y3="-0.913038"
                                 z3="0.765297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.6419"
                                 y3="-0.057356"
                                 z3="-1.277718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.763392"
                                 y3="-0.668492"
                                 z3="-0.007593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.596588"
                                 y3="-1.042441"
                                 z3="-1.276995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.887883"
                                 y3="-1.638558"
                                 z3="0.616522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.489645"
                                 y3="-3.636162"
                                 z3="0.323409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.178681"
                                 y3="-0.940311"
                                 z3="1.09439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.573092"
                                 y3="-3.593665"
                                 z3="2.635537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.055167"
                                 y3="-2.046621"
                                 z3="3.39427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.40315"
                                 y3="-2.201627"
                                 z3="-2.168891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.076502"
                                 y3="-3.408324"
                                 z3="-1.44861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.164144"
                                 y3="0.459707"
                                 z3="1.085152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.38782"
                                 y3="-3.11155"
                                 z3="1.13569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.480846"
                                 y3="4.682369"
                                 z3="0.010048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.769578"
                                 y3="0.314899"
                                 z3="-2.623442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.021241"
                                 y3="-0.097041"
                                 z3="-1.038383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.444093"
                                 y3="-0.750534"
                                 z3="0.88389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.278747"
                                 y3="0.775246"
                                 z3="-2.756812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.684286"
                                 y3="-1.395117"
                                 z3="1.745792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.535375"
                                 y3="0.132308"
                                 z3="-1.883297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.750347"
                                 y3="-0.953743"
                                 z3="0.373868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a40" 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 a26" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                        </bondArray>
                        <formula concise="C17H18N4O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.27129999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H18N4O4S/c22-7-12-13(23)14(24)16(25-12)21-9-19-11-6-18-17(20-15(11)21)26-8-10-4-2-1-3-5-10/h1-6,9,12-14,16,22-24H,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,24,25,22,23,18,14,20,16,21,17,13,11,10,15,12,19,9,7,8,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.3,17.3,18.2,19.2,20.2/rA:44SOOOONN2N2N2CCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s2s6s10;s2s11;s5s13;s6s8;s6s7;s7s15;s9s17;s1s8s9;s1;s20;s21;s21;s22;s23;s24s25;s10;s12;s11;s13;s14;s14;s3;s4;s16;s5;s18;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.502025 3.035593 2.677669 2.515383 2.884002 5.890807 2.913115 7.462216 0.000000 4.766987 6.388711 7.560390 8.022378 8.671576 4.461471 2.971545 3.937202 2.100102 6.545940 7.480406 5.883298 6.879228 8.075898 3.435473 4.173603 2.204310 1.094481 3.333223 6.244038 7.386717 7.821572 8.320811 9.059601 9.492225 9.828504 5.933957 6.503974 8.383235 6.171733 8.889626 7.913039 7.279273 8.609705 5.117305 8.773757 0.000000 2.455293 6.134831 5.689451 4.027106 5.671600 5.715864 7.059062 3.545516 4.633101 4.828793 4.890711 5.813309 5.181075 6.148117 4.829038 6.949876 5.827527 5.694582 3.441287 1.101838 2.179280 3.402980 2.735591 4.585441 4.116361 4.874451 3.871223 6.805896 5.909090 4.381043 6.958580 6.717092 5.770324 4.255482 7.864550 5.100722 6.638988 0.000000 2.461368 4.436151 4.743487 2.881497 4.155255 4.375736 5.958330 2.343265 4.109796 3.579645 3.463094 4.346574 3.454117 4.446845 3.621992 5.691032 4.819381 4.968023 2.735806 1.099766 2.185409 2.695179 3.449483 4.093465 4.627023 4.886418 2.793518 5.405042 4.548011 2.588366 5.316575 4.960638 5.028177 3.467768 6.563410 3.734734 6.017190 1.800587 0.000000 3.852628 4.725158 6.173977 3.411579 2.629757 5.674342 7.287511 4.033692 5.567015 4.914632 4.049549 5.369299 3.423517 3.502259 5.111135 6.941796 6.252716 6.400868 4.356714 2.762925 2.187244 1.095992 3.443263 2.169420 3.921609 3.437909 4.591485 6.399531 4.910731 2.638043 4.500563 3.772022 6.753917 4.255572 7.706521 2.598752 7.384786 3.727130 2.479253 0.000000 3.550459 8.161525 8.091039 5.823481 6.704430 8.032087 9.228004 5.684448 6.198211 7.192104 6.925773 8.119975 7.010358 7.588100 7.032127 9.243503 7.896182 7.473101 5.220035 2.748827 2.180945 3.439545 1.097443 3.919369 2.176955 3.441912 6.325615 9.159677 7.888132 6.135435 8.467890 8.036265 8.259477 6.072274 10.199433 6.214195 8.283310 2.554532 3.784868 4.353007 0.000000 5.744962 6.830985 8.355940 5.263228 3.642641 8.093613 9.657214 6.483226 7.722818 7.208973 6.091952 7.683711 5.484428 4.954419 7.555882 9.325205 8.624331 8.649202 6.623458 4.714304 3.446048 2.171615 3.917391 1.095532 3.442128 2.183303 6.979327 8.649659 6.720333 4.927436 5.767606 5.060074 9.021187 5.957254 10.043326 3.766305 9.554463 5.523575 4.780641 2.485322 5.014816 0.000000 5.557757 9.546126 9.871973 7.081021 7.167099 9.902737 11.205920 7.632701 8.200169 8.932000 8.298722 9.817301 8.225077 8.364303 8.979636 11.157133 9.892497 9.481120 7.232064 4.718984 3.451625 3.921644 2.176923 3.440548 1.095900 2.180712 8.238717 10.864132 9.136294 7.422646 9.210485 8.719845 10.212889 7.378487 12.074669 6.792218 10.275215 4.826383 5.583203 5.017502 2.503751 4.350844 0.000000 6.418562 9.017255 9.992250 6.867277 5.965898 9.937792 11.395210 7.954465 8.832532 8.949026 7.974244 9.649969 7.631887 7.317130 9.199806 11.201104 10.201714 9.977867 7.794793 5.450147 3.941314 3.444370 3.442616 2.181965 2.181720 1.095884 8.509086 10.663010 8.665759 6.966402 8.106608 7.525439 10.541174 7.340749 12.019104 5.830369 10.821878 5.949906 5.962470 4.341110 4.347340 2.519046 2.514063 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H18N4O4S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.292715"
                                 y3="2.723115"
                                 z3="0.295248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.186881"
                                 y3="-1.993662"
                                 z3="-1.061177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.457936"
                                 y3="-2.349287"
                                 z3="2.46924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.56598"
                                 y3="-2.466238"
                                 z3="1.294211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.378978"
                                 y3="-3.128448"
                                 z3="-1.473012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.178591"
                                 y3="-0.013515"
                                 z3="-0.062299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.469921"
                                 y3="1.775411"
                                 z3="-0.744605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.993322"
                                 y3="1.159834"
                                 z3="0.156171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.14819"
                                 y3="3.541359"
                                 z3="-0.416604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.83981"
                                 y3="-1.657248"
                                 z3="1.339782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.776918"
                                 y3="-2.586522"
                                 z3="0.727179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.827201"
                                 y3="-1.42384"
                                 z3="0.145088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.737317"
                                 y3="-2.148991"
                                 z3="-0.746941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.074758"
                                 y3="-3.154121"
                                 z3="-1.690721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.319355"
                                 y3="1.094581"
                                 z3="-0.117887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.447827"
                                 y3="0.466886"
                                 z3="-0.468034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.137038"
                                 y3="2.194137"
                                 z3="-0.536066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.478014"
                                 y3="3.436582"
                                 z3="-0.680487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.469778"
                                 y3="2.413418"
                                 z3="-0.00767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.896916"
                                 y3="1.046235"
                                 z3="1.034127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.225041"
                                 y3="0.637211"
                                 z3="0.44627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.286548"
                                 y3="-0.29781"
                                 z3="-0.619638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.436473"
                                 y3="1.166663"
                                 z3="0.964077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.531912"
                                 y3="-0.692936"
                                 z3="-1.156321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.682259"
                                 y3="0.776988"
                                 z3="0.424508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.733421"
                                 y3="-0.155256"
                                 z3="-0.638397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.365305"
                                 y3="-0.707264"
                                 z3="1.647187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.76689"
                                 y3="-1.98062"
                                 z3="0.304894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.148575"
                                 y3="-3.630389"
                                 z3="0.805469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.227429"
                                 y3="-1.169183"
                                 z3="-0.829954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.493448"
                                 y3="-4.170236"
                                 z3="-1.532732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.230176"
                                 y3="-2.86417"
                                 z3="-2.741925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.930144"
                                 y3="-1.70121"
                                 z3="3.049402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.563311"
                                 y3="-2.797778"
                                 z3="2.227081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.305874"
                                 y3="-0.199877"
                                 z3="-0.538704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.552049"
                                 y3="-3.141191"
                                 z3="-0.491503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.997455"
                                 y3="4.343181"
                                 z3="-1.006288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.957822"
                                 y3="1.221309"
                                 z3="2.120261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.094122"
                                 y3="0.326194"
                                 z3="0.818375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.366685"
                                 y3="-0.73231"
                                 z3="-1.027389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.402083"
                                 y3="1.886931"
                                 z3="1.79137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.559018"
                                 y3="-1.423479"
                                 z3="-1.972264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.609246"
                                 y3="1.195306"
                                 z3="0.832799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.699244"
                                 y3="-0.461464"
                                 z3="-1.055991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a40" 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 a26" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                        </bondArray>
                        <formula concise="C17H18N4O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.27129999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H18N4O4S/c22-7-12-13(23)14(24)16(25-12)21-9-19-11-6-18-17(20-15(11)21)26-8-10-4-2-1-3-5-10/h1-6,9,12-14,16,22-24H,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,24,25,22,23,18,14,20,16,21,17,13,11,10,15,12,19,9,7,8,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.3,17.3,18.2,19.2,20.2/rA:44SOOOONN2N2N2CCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s2s6s10;s2s11;s5s13;s6s8;s6s7;s7s15;s9s17;s1s8s9;s1;s20;s21;s21;s22;s23;s24s25;s10;s12;s11;s13;s14;s14;s3;s4;s16;s5;s18;s20;s20;s22;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">0.2535867 0.1443086 0.1063129</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= 19306 NPrTT= 98502 LenC2= 16473 LenP2D= 50621.</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= 304 RedAO= T EigKep= 1.08D-03 NBF= 304</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304</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= 297 297 297 297 297 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">-1574.60274916689</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.58205663320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.020692533693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.89800804863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.315951415428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.90415355109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006145502466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.96091428625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056760735160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.96592718725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005012900991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.96629309822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000365910975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.96636988524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076787017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.96638162682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011741584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.96637717765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004449171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.96638454949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007371843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.96638231607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002233426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.96638498346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002667391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.96638501647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.96638501772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.96638501783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.96638501786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</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">-1574.96638502</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.568540890107e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.740046348415e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.073032144692e+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=      300034 IEndB=      300034 NGot=   939524096 MDV=   939333423</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939333423 LenY=   939240566</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= 939523348 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= 750000000 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= 2.02D-14 1.00D-09 XBig12= 7.17D+02 1.23D+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= 2.02D-14 1.00D-09 XBig12= 2.03D+02 2.50D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 1.20D+00 1.10D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 1.15D-03 2.38D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">110 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 2.51D-07 5.10D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 3.89D-11 6.91D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 7.06D-15 6.92D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 657 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 246.83 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">346.422 2.383 232.410 -10.955 9.400 161.661</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">620.154 -32.565 454.736 -35.989 23.942 293.619</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">PT7859.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-17T11:15:19.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="98">-88.09856 -18.80466 -18.80365 -18.79906 -18.76143 -14.08986 -14.03499 -14.02334 -14.02115 -10.02734 -10.00788 -10.00438 -9.99205 -9.99130 -9.98637 -9.97142 -9.96935 -9.95812 -9.95457 -9.93019 -9.91777 -9.90536 -9.90496 -9.90445 -9.90203 -9.90029 -7.69938 -5.72264 -5.71704 -5.70930 -0.99682 -0.97714 -0.96573 -0.96220 -0.92849 -0.92327 -0.85784 -0.83058 -0.77867 -0.75066 -0.73846 -0.71991 -0.71265 -0.67492 -0.67138 -0.65091 -0.62905 -0.61402 -0.59325 -0.58076 -0.56403 -0.55320 -0.54350 -0.52466 -0.51919 -0.51550 -0.49873 -0.48189 -0.47858 -0.47437 -0.45648 -0.44975 -0.43205 -0.42797 -0.42394 -0.41705 -0.41446 -0.40824 -0.40738 -0.39873 -0.38602 -0.37641 -0.37111 -0.36847 -0.36624 -0.36309 -0.35646 -0.33504 -0.33067 -0.32215 -0.32125 -0.31213 -0.30365 -0.29887 -0.29228 -0.28712 -0.28132 -0.27743 -0.26738 -0.26355 -0.25308 -0.24588 -0.24281 -0.22604 -0.22292 -0.21953 -0.21608 -0.20101</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="206">-0.09657 -0.06611 -0.04917 -0.03737 -0.03473 -0.01583 0.00328 0.00888 0.02868 0.03629 0.04823 0.05980 0.06667 0.08053 0.08369 0.08689 0.08994 0.09505 0.10400 0.10772 0.11005 0.12178 0.12904 0.13420 0.13688 0.13804 0.14148 0.14290 0.14695 0.14901 0.15461 0.16140 0.16439 0.17522 0.17734 0.18372 0.18649 0.19891 0.20447 0.21703 0.22364 0.22594 0.22775 0.23527 0.23934 0.24666 0.25341 0.25906 0.26459 0.26882 0.27641 0.27871 0.28252 0.29208 0.29528 0.29887 0.30345 0.30427 0.31704 0.32223 0.32487 0.32671 0.33212 0.34000 0.34216 0.34745 0.35368 0.35732 0.35791 0.36158 0.36731 0.37154 0.38074 0.38347 0.38619 0.39013 0.39438 0.40235 0.40760 0.40990 0.42013 0.42255 0.42492 0.43268 0.43829 0.44575 0.44925 0.46018 0.46640 0.47210 0.48019 0.49857 0.49956 0.51086 0.52029 0.52348 0.54559 0.55346 0.56084 0.57102 0.58821 0.59810 0.60687 0.60975 0.61540 0.62339 0.63020 0.64491 0.64634 0.65202 0.65979 0.67323 0.68671 0.69512 0.70348 0.70816 0.72826 0.73782 0.74242 0.76435 0.77014 0.78495 0.79039 0.80675 0.81651 0.82685 0.83037 0.84099 0.84356 0.85743 0.87329 0.89411 0.89496 0.92048 0.92190 0.92835 0.93351 0.94353 0.95226 0.96957 0.97792 0.98675 0.98853 0.99976 1.01676 1.03273 1.05836 1.06929 1.07934 1.08616 1.09947 1.12156 1.13471 1.14458 1.15514 1.17094 1.18414 1.19819 1.21376 1.23360 1.26030 1.28111 1.29315 1.30449 1.36216 1.37796 1.40152 1.41836 1.43817 1.48990 1.50016 1.54267 1.63692 1.67895 1.75404 1.79720 5.12983 5.14303 5.24563 7.45135 22.30466 22.36022 22.40158 22.42469 22.48246 22.51344 22.53497 22.54382 22.56024 22.56258 22.59966 22.62233 22.63689 22.66806 22.67996 22.68330 22.78365 31.47391 31.49281 31.51602 31.54635 41.46166 41.48266 41.51311 41.54135 191.70649</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 O O O O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">0.266594 -0.236469 -0.444036 -0.465817 -0.445718 -0.185987 -0.050061 -0.016572 0.039432 -0.203641 -0.138917 -0.134379 -0.038059 -0.359514 0.203553 -0.203831 0.001897 -0.333999 -0.373205 -0.851981 0.532353 -0.395413 -0.372761 -0.228143 -0.223579 -0.241051 0.303060 0.245999 0.255317 0.259467 0.190125 0.238057 0.357520 0.367698 0.270883 0.373148 0.269451 0.271198 0.316446 0.253363 0.233364 0.239897 0.225613 0.228698</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 O O O O N N N N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.266594 -0.236469 -0.086516 -0.098119 -0.072570 -0.185987 -0.050061 -0.016572 0.039432 0.099419 0.116400 0.111620 0.221408 0.068669 0.203553 0.067052 0.001897 -0.064548 -0.373205 -0.264337 0.532353 -0.142050 -0.139397 0.011753 0.002034 -0.012353</array>
                     </list>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.43798748e-01 -1.50945850e+00 1.88409502e+00</array>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.polarizability">
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.46421701e+02 2.38306053e+00 2.32410448e+02 -1.09546707e+01 9.39958720e+00 1.61661383e+02</array>
                  </module>
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               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.8277 -5.8187 -3.7043 -0.0011 -0.0009 0.0010 14.1873 21.0116 34.2974</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                               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>
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