<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000281369</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-4.6839"
                        y3="1.07705"
                        z3="0.0433"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-7.96061"
                        y3="-1.66726"
                        z3="-1.20688"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.89935"
                        y3="1.13741"
                        z3="1.45812"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.90803"
                        y3="2.19032"
                        z3="-0.83001"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.03695"
                        y3="-0.89911"
                        z3="-1.95798"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.54902"
                        y3="-2.83281"
                        z3="0.95382"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.23431"
                        y3="0.31495"
                        z3="-0.15512"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-5.62681"
                        y3="-0.2887"
                        z3="-0.58133"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.73185"
                        y3="-0.81322"
                        z3="-0.73606"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.64524"
                        y3="-1.30599"
                        z3="-1.08199"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-7.80117"
                        y3="0.69322"
                        z3="-0.12369"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-9.11473"
                        y3="0.42601"
                        z3="-0.24239"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.11985"
                        y3="0.40811"
                        z3="-0.27163"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.93758"
                        y3="-1.60343"
                        z3="-1.08022"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.28698"
                        y3="1.28532"
                        z3="-0.00618"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.18844"
                        y3="2.22702"
                        z3="1.05333"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.17479"
                        y3="-0.67307"
                        z3="-1.12839"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.47989"
                        y3="-0.3604"
                        z3="0.70857"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.47845"
                        y3="0.67923"
                        z3="-1.48625"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.5842"
                        y3="-0.62305"
                        z3="-0.75886"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.20942"
                        y3="-0.8841"
                        z3="0.47369"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.20794"
                        y3="0.16462"
                        z3="-1.7426"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.39117"
                        y3="1.30607"
                        z3="-0.87171"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.19902"
                        y3="-2.74029"
                        z3="-0.05399"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.21443"
                        y3="3.16642"
                        z3="1.20843"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.03071"
                        y3="2.23853"
                        z3="1.99883"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.39972"
                        y3="2.25553"
                        z3="-0.6917"/>
                  <atom elementType="C"
                        id="a28"
                        x3="7.31457"
                        y3="3.18527"
                        z3="0.34533"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.29091"
                        y3="-3.67175"
                        z3="-0.45237"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-6.99879"
                        y3="-0.28849"
                        z3="-0.57685"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-9.41566"
                        y3="-0.73793"
                        z3="-0.77586"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.86322"
                        y3="-2.08065"
                        z3="-2.10333"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.97137"
                        y3="-0.54355"
                        z3="1.67351"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.9696"
                        y3="1.30959"
                        z3="-2.23977"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.42646"
                        y3="0.43122"
                        z3="0.4709"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.70425"
                        y3="-1.4849"
                        z3="1.23298"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.70562"
                        y3="0.37242"
                        z3="-2.68758"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.47053"
                        y3="0.58265"
                        z3="-1.6911"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.15595"
                        y3="3.89653"
                        z3="2.01577"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.16942"
                        y3="-1.1236"
                        z3="-0.96542"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.11008"
                        y3="3.04598"
                        z3="2.74175"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.96288"
                        y3="1.3015"
                        z3="2.57093"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.07577"
                        y3="2.39679"
                        z3="1.47708"/>
                  <atom elementType="H"
                        id="a44"
                        x3="8.2539"
                        y3="2.26495"
                        z3="-1.36815"/>
                  <atom elementType="H"
                        id="a45"
                        x3="8.10074"
                        y3="3.92498"
                        z3="0.48472"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.90489"
                        y3="-4.49646"
                        z3="-1.07305"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.09545"
                        y3="-3.18951"
                        z3="-1.03621"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.75987"
                        y3="-4.14055"
                        z3="0.42859"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-10.40964"
                        y3="-1.12347"
                        z3="-0.94979"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a40" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
               </bondArray>
               <formula concise="C19H18N6O4S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">440.3710999999997</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/C19H18N6O4S2/c1-12-5-3-4-6-16(12)21-18(27)17(13(2)26)23-22-14-7-9-15(10-8-14)31(28,29)25-19-24-20-11-30-19/h3-11,17,21,25H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,29,28,27,25,23,21,22,18,19,31,16,24,20,13,15,14,17,30,12,7,10,9,11,8,6,5,3,4,2,1/E:(7,8)(9,10)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.2,22.2,23.2,24.2,26.1,27.1,28.1,29.1/rA:49SSO1O1O1O1NNN2N2N2N2C3CC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;;s9;;s11;s1;s9;s7;s15;s5s7s14;s13;s13;s10;s18s20;s19s20;s15;s6s14;s16;s16;s23;s25s27;s24;s2s8s11;s2s12;s14;s18;s19;s7;s21;s22;s23;s25;s8;s26;s26;s26;s27;s28;s29;s29;s29;s31;/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-30823.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=000281369.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">000281369</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">32 32 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="49">0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="51">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 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 1 1 2 2 5 6 7 7 7 8 8 9 9 10 11 11 12 13 13 14 14 14 15 15 16 16 18 18 19 19 20 20 21 22 23 23 24 25 25 26 26 26 27 27 28 29 29 29 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">3 4 8 13 30 31 17 24 15 17 35 30 40 10 14 20 12 30 31 18 19 17 24 32 16 23 25 26 21 33 22 34 21 22 36 37 27 38 29 28 39 41 42 43 28 44 45 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4324 1.4326 1.7733 1.73 1.7953 1.7795 1.2176 1.2028 1.4394 1.3882 1.0286 1.372 1.0265 1.2423 1.4821 1.443 1.3457 1.3465 1.3153 1.4003 1.4001 1.5487 1.5537 1.1314 1.4209 1.4031 1.3997 1.4948 1.3941 1.0983 1.3945 1.0983 1.4065 1.4061 1.0921 1.0902 1.3968 1.0959 1.4895 1.3984 1.0901 1.1001 1.1 1.0996 1.3954 1.0896 1.0884 1.102 1.1048 1.1026 1.0802</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="83">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">3 3 3 4 4 8 30 15 15 17 1 1 30 10 9 12 11 1 1 18 9 9 9 17 17 24 7 7 16 15 15 25 5 5 7 13 13 21 13 13 22 10 10 21 18 18 20 19 19 20 15 15 27 6 6 14 16 16 28 16 16 16 41 41 42 23 23 28 25 25 27 24 24 24 46 46 47 2 2 8 2 2 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 1 1 1 1 1 2 7 7 7 8 8 8 9 10 11 12 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">4 8 13 8 13 13 31 17 35 35 30 40 40 14 20 30 31 18 19 19 17 24 32 24 32 32 16 23 23 25 26 26 7 14 14 21 33 33 22 34 34 21 22 22 20 36 36 20 37 37 27 38 38 14 29 29 28 39 39 41 42 43 42 43 43 28 44 44 27 45 45 46 47 48 47 48 48 8 11 11 12 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">123.0822 107.4818 109.3955 107.493 109.3268 96.8229 87.2482 125.7128 115.7973 118.2608 122.0369 121.4173 116.5457 115.8129 119.6794 114.0304 115.7743 119.8642 119.8168 120.2759 109.6833 111.9402 112.4214 109.0063 106.1269 107.4409 118.2428 121.4426 120.3132 118.462 122.036 119.5019 125.4122 118.3793 116.1046 120.3117 120.1326 119.5511 120.3573 120.0958 119.5431 119.1513 119.1024 121.3238 118.8829 120.735 120.3818 118.8318 120.5828 120.585 119.9178 120.5591 119.5231 121.2507 124.9006 113.8456 121.1516 119.4891 119.3593 112.1438 111.7272 111.9365 106.1687 106.1077 108.4111 120.3066 119.4653 120.2281 119.8488 119.8909 120.2603 111.2143 113.7155 111.3438 106.5049 106.308 107.3417 122.3089 111.0267 126.6644 111.9204 121.8035 126.2761</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="111">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">3 3 4 4 13 13 3 3 4 4 8 8 31 31 30 30 17 17 35 35 15 15 35 35 1 1 40 40 14 10 10 10 9 9 30 12 12 11 11 1 1 19 19 1 1 18 18 9 9 24 24 32 32 9 9 17 17 32 32 7 7 23 23 7 7 16 16 15 15 26 26 15 15 15 25 25 25 13 13 33 33 13 13 34 34 10 10 22 22 10 10 21 21 15 15 38 38 6 6 6 14 14 14 16 16 39 39 23 23 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 24 24 25 25 25 25 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">8 8 8 8 8 8 13 13 13 13 13 13 30 30 31 31 15 15 15 15 17 17 17 17 30 30 30 30 10 14 14 14 20 20 12 30 30 31 31 18 18 18 18 19 19 19 19 17 17 17 17 17 17 24 24 24 24 24 24 16 16 16 16 23 23 23 23 25 25 25 25 26 26 26 26 26 26 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 27 27 27 27 29 29 29 29 29 29 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="111">30 40 30 40 30 40 18 19 18 19 18 19 8 11 12 49 16 23 16 23 5 14 5 14 2 11 2 11 20 17 24 32 21 22 31 2 8 2 49 21 33 21 33 22 34 22 34 5 7 5 7 5 7 6 29 6 29 6 29 25 26 25 26 27 38 27 38 28 39 28 39 41 42 43 41 42 43 20 36 20 36 20 37 20 37 18 36 18 36 19 37 19 37 28 44 28 44 46 47 48 46 47 48 27 45 27 45 25 45 25 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="111">67.2251 -112.7118 -67.1444 112.9187 -179.9239 0.1391 20.7619 -156.8558 158.2144 -19.4032 -90.5149 91.8675 -179.9892 0.0025 -0.0023 -179.9973 -179.8377 -0.2677 5.7855 -174.6444 3.6342 179.8517 177.8858 -5.8967 -179.9821 0.0275 -0.0422 179.9674 178.4344 157.2587 -81.6111 39.4367 -88.2799 99.0795 0.0004 -0.0022 179.9891 0.0016 179.9963 -178.8599 0.3492 -1.2534 177.9558 178.9027 -0.3907 1.295 -177.9984 -144.3442 39.1592 92.7728 -83.7238 -22.6684 160.835 -7.0346 172.3481 114.4861 -66.1312 -130.9219 48.4607 179.5343 -0.3321 -0.0408 -179.9072 -179.5081 0.5314 0.0532 -179.9073 0.0085 -179.9909 179.8783 -0.1211 -178.8632 62.0719 -59.732 1.2718 -117.7931 120.403 0.2158 -179.96 -178.998 0.8262 -0.2966 179.9272 179.0007 -0.7755 -171.6794 8.4958 0.7921 -179.0327 171.7234 -8.5004 -0.7517 179.0244 -0.0328 179.9996 179.9281 -0.0395 91.3501 -148.4265 -27.0141 -88.0064 32.217 153.6294 0.0116 179.9935 -179.989 -0.0071 0.0005 -179.9813 179.9679 -0.014</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">255</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</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">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 26565 NPrTT= 135124 LenC2= 17953 LenP2D= 53244.</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= 362 RedAO= T EigKep= 6.17D-04 NBF= 362</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362</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 20 out of a maximum of 255</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="141">0.00099 0.00197 0.00336 0.00453 0.00617 0.00789 0.00835 0.01056 0.01179 0.01261 0.01498 0.01573 0.01650 0.01697 0.01718 0.01790 0.01904 0.01924 0.01962 0.02010 0.02076 0.02085 0.02091 0.02095 0.02101 0.02121 0.02126 0.02129 0.02131 0.02141 0.02150 0.02160 0.02236 0.02740 0.02865 0.03557 0.05154 0.05957 0.06953 0.07026 0.07071 0.07270 0.07301 0.07424 0.08205 0.10327 0.11369 0.11953 0.14810 0.15519 0.15618 0.15928 0.15969 0.15999 0.16000 0.16000 0.16001 0.16003 0.16004 0.16009 0.16027 0.16046 0.16075 0.16176 0.16287 0.17088 0.18346 0.19963 0.21218 0.21851 0.22014 0.22110 0.22479 0.22553 0.23045 0.23568 0.23997 0.24237 0.24369 0.24643 0.24879 0.24992 0.25042 0.25130 0.25258 0.25287 0.25543 0.25760 0.26583 0.27036 0.27599 0.27695 0.29694 0.30835 0.30981 0.31609 0.32976 0.33145 0.33390 0.33431 0.33677 0.33683 0.33688 0.33832 0.33867 0.33882 0.34036 0.34680 0.34800 0.34812 0.34854 0.34997 0.35850 0.36031 0.37838 0.40431 0.41112 0.41312 0.42132 0.42801 0.43323 0.43890 0.44324 0.45020 0.45097 0.45608 0.46067 0.46271 0.46354 0.47558 0.48387 0.50566 0.52267 0.53005 0.57914 0.60159 0.65564 0.83117 0.96265 1.02138 1.04205</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.69679370D-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">0.00070266 0.00000019</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000011 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="245">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 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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</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">0.000055 0.000009 0.002365 0.000703</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">-3.114265e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 1 1 2 2 5 6 7 7 7 8 8 9 9 10 11 11 12 13 13 14 14 14 15 15 16 16 18 18 19 19 20 20 21 22 23 23 24 25 25 26 26 26 27 27 28 29 29 29 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">3 4 8 13 30 31 17 24 15 17 35 30 40 10 14 20 12 30 31 18 19 17 24 32 16 23 25 26 21 33 22 34 21 22 36 37 27 38 29 28 39 41 42 43 28 44 45 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.6156 1.6151 1.8851 1.8948 1.8493 1.8406 1.2664 1.2518 1.4251 1.3767 1.0311 1.3725 1.0218 1.2953 1.4744 1.4422 1.4011 1.3361 1.3205 1.4075 1.4048 1.5617 1.5755 1.1076 1.4309 1.4192 1.4133 1.5201 1.4078 1.095 1.4108 1.0946 1.4229 1.4184 1.094 1.0941 1.4102 1.0917 1.5134 1.4136 1.0963 1.1021 1.1085 1.1089 1.4123 1.0953 1.0951 1.1078 1.1047 1.1008 1.0889</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="83">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">3 3 3 4 4 8 30 15 15 17 1 1 30 10 9 12 11 1 1 18 9 9 9 17 17 24 7 7 16 15 15 25 5 5 7 13 13 21 13 13 22 10 10 21 18 18 20 19 19 20 15 15 27 6 6 14 16 16 28 16 16 16 41 41 42 23 23 28 25 25 27 24 24 24 46 46 47 2 2 8 2 2 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 1 1 1 1 1 2 7 7 7 8 8 8 9 10 11 12 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">4 8 13 8 13 13 31 17 35 35 30 40 40 14 20 30 31 18 19 19 17 24 32 24 32 32 16 23 23 25 26 26 7 14 14 21 33 33 22 34 34 21 22 22 20 36 36 20 37 37 27 38 38 14 29 29 28 39 39 41 42 43 42 43 43 28 44 44 27 45 45 46 47 48 47 48 48 8 11 11 12 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">122.2921 109.6543 108.2671 109.5808 108.3962 95.2422 83.5069 129.0878 117.9598 112.9204 121.325 115.4071 123.2662 113.3304 114.5059 112.8121 114.042 117.7434 117.8468 124.3573 109.7299 110.2834 112.5332 108.3919 108.0191 107.7628 117.1078 122.0595 120.8327 118.0231 121.3204 120.6564 127.1319 120.1679 112.684 117.7441 120.3949 121.8537 117.3305 120.7158 121.9454 123.7701 115.1668 121.0267 119.5489 121.197 119.2461 119.9792 121.2936 118.7251 119.6145 119.371 121.0145 121.2702 124.4136 114.3108 121.6087 118.7038 119.6875 110.5754 111.9635 112.214 107.134 106.9858 107.6985 120.4403 119.3139 120.2458 119.4807 120.0426 120.4767 109.1763 110.7111 110.0553 106.9077 108.8112 111.0926 121.4301 114.6852 123.8846 114.9539 120.7444 124.3017</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="110">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">3 3 4 4 13 13 3 3 4 4 8 8 31 31 30 30 17 17 35 35 15 15 35 35 1 1 40 40 14 10 10 10 9 9 30 12 12 11 11 1 1 19 19 1 1 18 18 9 9 24 24 32 32 9 9 17 17 32 32 7 7 23 23 7 7 16 16 15 15 26 26 15 15 15 25 25 25 13 13 33 33 13 13 34 34 10 10 22 22 10 10 21 21 15 15 38 38 6 6 6 14 14 14 16 16 39 39 23 23 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 24 24 25 25 25 25 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">8 8 8 8 8 8 13 13 13 13 13 13 30 30 31 31 15 15 15 15 17 17 17 17 30 30 30 30 10 14 14 14 20 20 12 30 30 31 31 18 18 18 18 19 19 19 19 17 17 17 17 17 17 24 24 24 24 24 24 16 16 16 16 23 23 23 23 25 25 25 25 26 26 26 26 26 26 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 27 27 27 27 29 29 29 29 29 29 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="110">30 40 30 40 30 40 18 19 18 19 18 19 8 11 12 49 16 23 16 23 5 14 5 14 2 11 2 11 20 17 24 32 21 22 31 2 8 2 49 21 33 21 33 22 34 22 34 5 7 5 7 5 7 6 29 6 29 6 29 25 26 25 26 27 38 27 38 28 39 28 39 41 42 43 41 42 43 20 36 20 36 20 37 20 37 18 36 18 36 19 37 19 37 28 44 28 44 46 47 48 46 47 48 27 45 27 45 25 45 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="110">68.4834 -111.057 -68.3316 112.1279 -179.9856 0.474 21.4134 -156.0689 156.0546 -21.4278 -91.2903 91.2274 -179.9371 -0.0124 0.0292 -179.9671 -179.7856 0.2386 2.4342 -177.5417 0.6444 179.1678 178.5158 -2.9609 179.7695 -0.1481 -0.727 179.3554 177.1669 140.5658 -100.1003 20.262 -19.1642 163.0163 0.0291 -0.0055 179.9171 -0.0397 179.9564 -177.7384 1.2922 -0.4352 178.5955 178.2707 -0.7001 0.97 -178.0008 -163.2163 18.1454 76.2958 -102.3426 -40.2068 141.1549 -12.0771 167.1115 108.0661 -72.7452 -135.266 43.9226 -179.8596 0.2629 0.1166 -179.761 179.9038 -0.0599 -0.0711 179.9652 -0.0809 179.9613 179.7975 -0.1603 179.7889 60.4027 -60.8472 -0.0854 -119.4717 119.2785 0.2468 -178.7165 -178.7688 2.268 -1.3153 179.2038 177.6419 -1.839 -178.3395 0.6442 -0.6425 178.3411 179.0834 -1.4224 1.1986 -179.3072 -0.0131 179.9941 179.95 -0.0428 104.0452 -138.5238 -15.3211 -75.1142 42.3168 165.5195 -0.0004 -179.9548 179.957 0.0026 0.0488 -179.997 -179.9585</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-4.683898"
                                 y3="1.077045"
                                 z3="0.043304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-7.960608"
                                 y3="-1.667255"
                                 z3="-1.20688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.899349"
                                 y3="1.137411"
                                 z3="1.458115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.908033"
                                 y3="2.190318"
                                 z3="-0.830009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.036951"
                                 y3="-0.899112"
                                 z3="-1.957978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.549022"
                                 y3="-2.832812"
                                 z3="0.953816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.23431"
                                 y3="0.314951"
                                 z3="-0.155119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-5.626812"
                                 y3="-0.288699"
                                 z3="-0.58133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.731846"
                                 y3="-0.81322"
                                 z3="-0.736062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.645242"
                                 y3="-1.305987"
                                 z3="-1.081993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-7.801166"
                                 y3="0.693223"
                                 z3="-0.123686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-9.114735"
                                 y3="0.426012"
                                 z3="-0.242387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.119853"
                                 y3="0.408114"
                                 z3="-0.271628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.937577"
                                 y3="-1.603432"
                                 z3="-1.080223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.286979"
                                 y3="1.285324"
                                 z3="-0.006183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.188437"
                                 y3="2.227018"
                                 z3="1.053327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.174792"
                                 y3="-0.673071"
                                 z3="-1.128387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.479889"
                                 y3="-0.360396"
                                 z3="0.708574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.478451"
                                 y3="0.679225"
                                 z3="-1.486254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.584203"
                                 y3="-0.623049"
                                 z3="-0.75886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.20942"
                                 y3="-0.884104"
                                 z3="0.473689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.207936"
                                 y3="0.164619"
                                 z3="-1.742597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.391172"
                                 y3="1.306065"
                                 z3="-0.871711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.199021"
                                 y3="-2.740289"
                                 z3="-0.053986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.214432"
                                 y3="3.16642"
                                 z3="1.208434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.03071"
                                 y3="2.238527"
                                 z3="1.99883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.399717"
                                 y3="2.255527"
                                 z3="-0.691702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.314567"
                                 y3="3.185274"
                                 z3="0.345329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.290912"
                                 y3="-3.671748"
                                 z3="-0.452372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.998789"
                                 y3="-0.288493"
                                 z3="-0.576846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-9.415662"
                                 y3="-0.737933"
                                 z3="-0.775859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.863224"
                                 y3="-2.080654"
                                 z3="-2.103328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.971369"
                                 y3="-0.543552"
                                 z3="1.673505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.969601"
                                 y3="1.309589"
                                 z3="-2.239769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.426462"
                                 y3="0.431216"
                                 z3="0.470901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.704245"
                                 y3="-1.484899"
                                 z3="1.232983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.705621"
                                 y3="0.372422"
                                 z3="-2.687575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.470527"
                                 y3="0.582645"
                                 z3="-1.691096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="6.155948"
                                 y3="3.896532"
                                 z3="2.015767">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.169416"
                                 y3="-1.123595"
                                 z3="-0.965423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.11008"
                                 y3="3.045977"
                                 z3="2.741747">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.962876"
                                 y3="1.301501"
                                 z3="2.570933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.075767"
                                 y3="2.396792"
                                 z3="1.477076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="8.253897"
                                 y3="2.264953"
                                 z3="-1.368148">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.100736"
                                 y3="3.924984"
                                 z3="0.484721">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.904887"
                                 y3="-4.496455"
                                 z3="-1.073053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.095446"
                                 y3="-3.189512"
                                 z3="-1.036205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.759865"
                                 y3="-4.140549"
                                 z3="0.428588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-10.409643"
                                 y3="-1.123467"
                                 z3="-0.94979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a40" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                        </bondArray>
                        <formula concise="C19H18N6O4S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">440.3710999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H18N6O4S2/c1-12-5-3-4-6-16(12)21-18(27)17(13(2)26)23-22-14-7-9-15(10-8-14)31(28,29)25-19-24-20-11-30-19/h3-11,17,21,25H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,29,28,27,25,23,21,22,18,19,31,16,24,20,13,15,14,17,30,12,7,10,9,11,8,6,5,3,4,2,1/E:(7,8)(9,10)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.2,22.2,23.2,24.2,26.1,27.1,28.1,29.1/rA:49SSO1O1O1O1NNN2N2N2N2C3CC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;;s9;;s11;s1;s9;s7;s15;s5s7s14;s13;s13;s10;s18s20;s19s20;s15;s6s14;s16;s16;s23;s25s27;s24;s2s8s11;s2s12;s14;s18;s19;s7;s21;s22;s23;s25;s8;s26;s26;s26;s27;s28;s29;s29;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  <module cmlx:templateRef="l202.rotconst">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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               </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="-4.38588"
                                 y3="1.433821"
                                 z3="-0.651388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-7.542059"
                                 y3="-1.661491"
                                 z3="0.622852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.221609"
                                 y3="2.374541"
                                 z3="0.651744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.953172"
                                 y3="1.995798"
                                 z3="-2.055296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.537073"
                                 y3="-1.16022"
                                 z3="-1.567023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.557008"
                                 y3="-3.272166"
                                 z3="0.525864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.13268"
                                 y3="0.175923"
                                 z3="-0.208287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-5.307391"
                                 y3="-0.142597"
                                 z3="-0.183264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.938356"
                                 y3="-1.040161"
                                 z3="-0.986362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.968832"
                                 y3="-1.238165"
                                 z3="-1.822168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-7.37012"
                                 y3="0.997844"
                                 z3="0.214109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-8.695134"
                                 y3="0.757612"
                                 z3="0.600913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.728374"
                                 y3="0.575271"
                                 z3="-0.976883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.16979"
                                 y3="-1.771417"
                                 z3="-1.336661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.002884"
                                 y3="1.189156"
                                 z3="0.288846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.433532"
                                 y3="2.163651"
                                 z3="1.168478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.415181"
                                 y3="-0.872113"
                                 z3="-1.055041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.823345"
                                 y3="0.469771"
                                 z3="0.095868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.462906"
                                 y3="0.135221"
                                 z3="-2.284299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.267993"
                                 y3="-0.585898"
                                 z3="-1.469042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.572591"
                                 y3="-0.124471"
                                 z3="-0.157916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.210458"
                                 y3="-0.468899"
                                 z3="-2.52264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.376301"
                                 y3="1.242573"
                                 z3="-0.064616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.294326"
                                 y3="-3.079389"
                                 z3="-0.467257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.278553"
                                 y3="3.179149"
                                 z3="1.670573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.965241"
                                 y3="2.113869"
                                 z3="1.558646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.190471"
                                 y3="2.269606"
                                 z3="0.456079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.647672"
                                 y3="3.242152"
                                 z3="1.324396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.346966"
                                 y3="-4.052324"
                                 z3="-0.95273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.633566"
                                 y3="-0.11594"
                                 z3="0.169178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-8.962212"
                                 y3="-0.512145"
                                 z3="0.846063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.197149"
                                 y3="-2.070442"
                                 z3="-2.402773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.089651"
                                 y3="0.855739"
                                 z3="1.085403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.198994"
                                 y3="0.276393"
                                 z3="-3.082003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.137693"
                                 y3="0.219549"
                                 z3="0.058616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.165465"
                                 y3="-0.253971"
                                 z3="0.639206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.941061"
                                 y3="-0.846599"
                                 z3="-3.51346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.785898"
                                 y3="0.486462"
                                 z3="-0.737189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.853796"
                                 y3="3.931981"
                                 z3="2.344945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.750411"
                                 y3="-0.998938"
                                 z3="-0.205267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.717872"
                                 y3="2.942075"
                                 z3="2.242346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.706794"
                                 y3="1.170916"
                                 z3="2.080979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.294701"
                                 y3="2.207489"
                                 z3="0.680467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="8.24983"
                                 y3="2.306085"
                                 z3="0.180104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.279323"
                                 y3="4.039939"
                                 z3="1.729027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.972062"
                                 y3="-4.57348"
                                 z3="-1.855507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.266648"
                                 y3="-3.51697"
                                 z3="-1.249452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.558008"
                                 y3="-4.800244"
                                 z3="-0.173044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-9.936478"
                                 y3="-0.885144"
                                 z3="1.158069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a40" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                        </bondArray>
                        <formula concise="C19H18N6O4S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">440.3710999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H18N6O4S2/c1-12-5-3-4-6-16(12)21-18(27)17(13(2)26)23-22-14-7-9-15(10-8-14)31(28,29)25-19-24-20-11-30-19/h3-11,17,21,25H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,29,28,27,25,23,21,22,18,19,31,16,24,20,13,15,14,17,30,12,7,10,9,11,8,6,5,3,4,2,1/E:(7,8)(9,10)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.2,22.2,23.2,24.2,26.1,27.1,28.1,29.1/rA:49SSO1O1O1O1NNN2N2N2N2C3CC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;;s9;;s11;s1;s9;s7;s15;s5s7s14;s13;s13;s10;s18s20;s19s20;s15;s6s14;s16;s16;s23;s25s27;s24;s2s8s11;s2s12;s14;s18;s19;s7;s21;s22;s23;s25;s8;s26;s26;s26;s27;s28;s29;s29;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 4.600664 0.000000 1.615578 5.226450 0.000000 1.615115 5.220209 2.829611 0.000000 10.297205 13.270663 10.613639 10.965586 0.000000 8.469706 10.227161 8.823310 9.529775 4.209665 0.000000 8.622326 11.847633 8.681459 9.448602 2.367226 3.861481 0.000000 1.885051 2.819682 2.865684 2.864037 10.979651 8.493870 9.445476 0.000000 6.799173 9.636072 7.231096 7.606104 3.647238 2.766117 2.626655 7.345164 0.000000 6.097801 8.865246 6.790624 6.751518 4.576024 3.488942 3.822851 6.578544 1.295281 0.000000 3.137650 2.696052 3.464093 3.462333 13.207017 10.811015 11.539860 2.390265 9.604287 8.870416 0.000000 4.538192 2.679948 4.757044 4.752982 14.523558 11.952214 12.866467 3.591952 10.900575 10.161038 1.401068 0.000000 1.894830 5.543809 2.849483 2.851420 8.466274 6.707926 6.915510 2.792220 4.938429 4.203854 4.810700 6.174538 0.000000 8.235976 10.890155 8.704913 8.982808 2.455740 2.469159 2.447962 8.708959 1.474406 2.316094 11.007424 12.285218 6.358044 0.000000 9.438898 12.869085 9.307423 10.260055 3.041245 5.093317 1.425145 10.406643 3.998418 5.159636 12.374709 13.708367 7.858198 3.842851 0.000000 9.034744 12.583489 8.673117 9.926284 4.443972 5.786398 2.436608 10.101068 4.597135 5.702672 11.899418 13.215936 7.643195 4.832962 1.430928 0.000000 9.107082 12.100167 9.383391 9.848424 1.266401 3.422327 1.376655 9.788799 2.483469 3.549620 12.000034 13.314599 7.289129 1.561749 2.529873 3.763009 0.000000 2.838022 6.125657 3.112687 4.092930 7.719963 5.777065 5.971021 3.548448 4.195415 3.793700 5.573110 6.896333 1.407481 5.657425 6.866743 6.570254 6.484170 0.000000 2.837356 6.121886 4.089980 3.116987 8.135866 6.686317 6.914712 3.547199 4.736800 3.725129 5.573769 6.895831 1.404797 6.021674 7.966799 7.974777 7.059312 2.487199 0.000000 4.658843 7.644930 5.375222 5.381426 5.834230 4.379077 4.640668 5.219700 2.303760 1.442182 7.468697 8.781027 2.764780 3.638864 5.832935 6.051518 4.710142 2.445915 2.449959 0.000000 4.148850 7.179520 4.496214 5.223512 6.355026 4.491094 4.715119 4.734902 2.798155 2.527061 6.899593 8.205461 2.409926 4.255266 5.745532 5.661810 5.122663 1.407805 2.856963 1.422936 0.000000 4.147919 7.169767 5.218131 4.505667 6.849840 5.598704 5.858426 4.729060 3.549862 2.414899 6.898011 8.202517 2.404937 4.721194 7.018492 7.239427 5.827886 2.848388 1.410813 1.418449 2.473343 0.000000 10.779862 14.234709 10.682239 11.527667 2.955494 5.942940 2.488417 11.766113 5.075022 6.203529 13.751425 15.093915 9.174564 4.580824 1.419177 2.478560 3.049398 8.237547 9.180676 7.032948 7.082699 8.156588 0.000000 8.910025 10.982987 9.353438 9.813287 3.150017 1.251834 3.371492 9.093675 2.503313 3.260953 11.437592 12.633714 7.063227 1.575488 4.659543 5.609179 2.544382 6.253336 6.839670 4.462196 4.876504 5.597530 5.323537 0.000000 10.091528 13.744002 9.588456 10.953109 5.420238 7.094831 3.723239 11.248685 6.001566 7.091234 12.917752 14.222234 8.826102 6.164287 2.438285 1.413292 4.958538 7.762562 9.210684 7.402495 6.963703 8.543919 2.822456 6.904837 0.000000 7.706212 11.204125 7.248534 8.704929 5.206129 5.499333 2.870645 8.749990 4.180845 5.162527 10.482032 11.777990 6.419770 4.849751 2.572834 1.520062 4.224899 5.270041 6.938881 5.187431 4.524711 6.384673 3.876786 5.584130 2.549266 0.000000 11.659200 15.248894 11.414240 12.403630 4.311655 7.223925 3.764968 12.744569 6.373375 7.496910 14.618028 15.958056 10.164037 5.975756 2.445583 2.849465 4.456020 9.198807 10.259287 8.215150 8.147008 9.324580 1.410246 6.681635 2.440839 4.369494 0.000000 11.353988 15.029516 10.924581 12.147234 5.382807 7.733533 4.251596 12.516113 6.771666 7.888177 14.239668 15.559501 10.015906 6.656783 2.827098 2.467770 5.250991 8.997417 10.279997 8.383537 8.103308 9.503778 2.449758 7.376777 1.413611 3.858522 1.412251 0.000000 10.317519 12.228960 10.830486 11.148453 3.187158 2.449253 4.298626 10.444360 3.856898 4.481875 12.812331 13.987340 8.454328 2.595320 5.426311 6.568513 3.182588 7.721505 8.104504 5.794872 6.345220 6.796361 5.739589 1.513386 7.748792 6.799861 7.073688 7.980472 0.000000 2.850821 1.849299 3.500415 3.497349 12.338126 9.723972 10.776814 1.372468 8.698696 7.938596 1.336056 2.280252 4.128166 10.055543 11.710020 11.343536 11.142052 4.846304 4.845311 6.589776 6.069800 6.064698 13.082693 10.380276 12.450316 9.951873 14.031292 13.747821 11.718613 0.000000 5.193453 1.840558 5.553740 5.547978 14.712995 11.849585 13.155276 3.814944 11.066118 10.308841 2.283459 1.320496 6.585313 12.390945 14.079376 13.664179 13.516598 7.245024 7.242874 8.997477 8.458368 8.452202 15.465392 12.591198 14.734478 12.233882 16.395103 16.062130 13.888943 2.457182 0.000000 8.535194 11.164777 9.172019 9.114975 2.646171 3.229680 3.276757 8.998333 2.156910 2.448507 11.310598 12.587550 6.644154 1.107592 4.596789 5.675387 2.176230 6.156399 6.075790 3.883676 4.799701 4.691089 5.152674 2.184866 6.962944 5.766722 6.554057 7.349935 2.711560 10.347849 12.682007 0.000000 2.936544 6.023218 2.653312 4.400395 8.322642 6.240522 6.391650 3.600005 4.910345 4.710916 5.353756 6.623954 2.177075 6.358464 7.144910 6.653530 7.062565 1.095021 3.466029 3.452817 2.192743 3.942793 8.552458 6.847131 7.747973 5.230563 9.408281 9.060513 8.347042 4.736116 7.011453 6.977117 0.000000 2.942147 6.028562 4.403276 2.662258 8.982087 7.664237 7.875391 3.608819 5.702403 4.609973 5.364992 6.633475 2.177692 6.913838 8.914403 8.937774 7.962620 3.468237 1.094572 3.454845 3.950819 2.196047 10.085852 7.762821 10.143066 7.931567 11.154906 11.187892 8.956178 4.745565 7.018987 6.846871 4.351271 0.000000 7.653935 10.858811 7.691237 8.549022 3.209904 3.570376 1.031086 8.456305 2.029103 3.219664 10.537745 11.857462 5.967373 2.431414 2.114730 2.586605 2.015920 4.967484 6.071497 3.818532 3.732485 5.103260 3.398580 3.344259 3.992608 2.422453 4.559136 4.801904 4.553467 9.777642 12.147557 3.362444 5.365087 7.072505 0.000000 5.022850 7.835005 5.114260 6.206629 5.877321 3.852508 4.079442 5.535432 2.530555 2.769910 7.650673 8.918239 3.416679 3.902904 5.060237 4.933703 4.616564 2.185037 3.950531 2.177791 1.094030 3.454943 6.427246 4.358557 6.244493 3.780315 7.466772 7.396713 5.869131 6.816656 9.133670 4.663080 2.552665 5.044628 3.065199 0.000000 5.025788 7.832388 6.203762 5.128595 6.771499 5.868219 6.141056 5.536303 3.835979 2.580985 7.656993 8.923408 3.413272 4.742662 7.343862 7.737468 5.893539 3.941890 2.188794 2.168094 3.452089 1.094055 8.354816 5.674787 9.042369 7.053356 9.570256 9.884918 6.693074 6.819113 9.135434 4.456030 5.036542 2.558423 5.525634 4.338231 0.000000 11.212203 14.551762 11.254297 11.908873 2.227050 5.797077 2.723186 12.122301 5.088352 6.163585 14.197160 15.541120 9.517705 4.305070 2.173859 3.460947 2.750828 8.649470 9.383886 7.172374 7.406495 8.248774 1.091709 4.997923 3.914074 4.745180 2.183385 3.444281 5.157075 13.463522 15.858968 4.710737 9.068274 10.258673 3.743521 6.802414 8.318091 0.000000 10.029478 13.708018 9.362453 10.921884 6.457621 7.777147 4.598584 11.235824 6.657296 7.693386 12.750441 14.024685 8.932600 6.994201 3.431160 2.165106 5.901830 7.850443 9.454069 7.822432 7.222520 8.935116 3.918791 7.713607 1.096335 2.736866 3.433854 2.176091 8.653361 12.372515 14.590373 7.830350 7.698128 10.376055 4.685559 6.512464 9.525550 5.010406 0.000000 2.500045 2.986311 3.520577 3.525927 10.378474 7.687684 8.960447 1.021778 6.734346 5.948222 3.320525 4.392747 2.676222 8.037808 10.007931 9.809891 9.205775 3.288694 3.292624 4.675447 4.268620 4.264086 11.351118 8.313526 11.025212 8.504837 12.397800 12.257366 9.625183 2.113331 4.368241 8.315099 3.490745 3.508415 7.986021 5.043208 5.047623 11.643702 11.093166 0.000000 7.817405 11.361415 7.142024 8.843646 6.268015 6.448952 3.957131 8.933287 5.185596 6.087186 10.471932 11.735539 6.754760 5.935531 3.479968 2.168555 5.319930 5.598420 7.430304 5.927595 5.098246 7.054900 4.646988 6.628144 2.634429 1.102073 4.862830 4.046728 7.860286 10.054794 12.259918 6.850706 5.366898 8.394276 3.515264 4.393125 7.801997 5.608611 2.356398 8.791908 0.000000 7.605325 10.732551 7.175946 8.744385 5.172291 4.709755 2.874700 8.430852 3.858489 4.904971 10.249847 11.505015 6.264692 4.533426 2.912749 2.190846 4.114265 4.995441 6.845007 4.953625 4.176726 6.263159 4.251353 4.990370 3.288674 1.108507 4.893954 4.515856 6.259057 9.620463 11.854257 5.554357 4.908808 7.895245 2.276121 3.250748 6.976744 5.004962 3.507531 8.095992 1.778530 0.000000 6.855842 10.570439 6.518515 7.749895 5.187065 5.488107 2.880158 8.003795 3.667769 4.460230 9.751385 11.085349 5.535542 4.546018 2.919696 2.194237 4.122180 4.507741 5.976535 4.357844 3.789761 5.450605 4.259773 5.501600 3.290562 1.108867 4.901303 4.520345 6.787075 9.239789 11.581965 5.349904 4.605839 6.932965 2.247051 3.254863 6.114461 5.014233 3.506184 7.790976 1.777120 1.790458 0.000000 12.693045 16.288690 12.480542 13.394496 4.735691 7.977760 4.651813 13.781375 7.238280 8.341686 15.674676 17.020771 11.173866 6.688304 3.435405 3.944781 5.131379 10.239531 11.204849 9.145302 9.157345 10.222642 2.168192 7.347069 3.436892 5.464815 1.095323 2.180031 7.546193 15.079184 17.453948 7.166228 10.479882 12.076281 5.522891 8.492444 10.394917 2.509093 4.343169 13.419313 5.938004 5.968851 5.976925 0.000000 12.187502 15.918646 11.670713 12.966632 6.398518 8.787192 5.346510 13.400591 7.855360 8.960562 15.038468 16.347159 10.930685 7.749746 3.922150 3.454446 6.331082 9.913217 11.236755 9.412120 9.086002 10.511074 3.443525 8.449184 2.178867 4.727587 2.182286 1.095068 9.015280 14.603868 16.890487 8.430461 9.916202 12.128703 5.876968 8.380475 10.905808 4.353492 2.504834 13.185078 4.719708 5.409546 5.413299 2.519384 0.000000 10.363048 12.132474 11.031662 11.084003 3.766009 3.060511 5.029508 10.418126 4.168419 4.488298 12.805001 13.961103 8.495732 2.960472 6.234486 7.399079 3.812770 7.926474 7.985271 5.833373 6.582505 6.644635 6.543250 2.149156 8.616462 7.575669 7.907554 8.851823 1.107774 11.681111 13.823472 2.676787 8.652730 8.743547 5.228113 6.274706 6.385705 5.896721 9.527020 9.569858 8.651530 7.077776 7.431436 8.352929 9.898376 0.000000 10.864590 13.077128 11.329231 11.639790 2.393377 3.248665 4.000921 11.150490 4.157081 4.898181 13.498646 14.718262 8.985605 2.729721 4.958181 6.229761 2.785330 8.244513 8.611354 6.266710 6.840849 7.270808 5.028759 2.166416 7.305115 6.699868 6.332014 7.363264 1.104745 12.457713 14.692876 2.775863 8.870584 9.455948 4.495004 6.343205 7.126869 4.312540 8.281123 10.381343 7.772270 6.294513 6.732495 6.697087 8.368338 1.777489 0.000000 10.912631 12.525847 11.368356 11.840254 4.018896 2.612948 4.994435 10.909623 4.654277 5.318854 13.268307 14.392170 9.090307 3.529157 6.023635 7.093025 4.028466 8.280522 8.837956 6.536866 6.941624 7.586591 6.311385 2.155179 8.221242 7.303466 7.570234 8.443291 1.100833 12.137181 14.220504 3.778286 8.818458 9.716243 5.222000 6.373601 7.551785 5.764635 9.092827 10.054732 8.316473 6.645477 7.413458 8.015870 9.443107 1.795951 1.818685 0.000000 6.281789 2.573405 6.598609 6.592335 15.714088 12.735177 14.175118 4.876371 12.067903 11.310713 3.320075 2.133074 7.658172 13.370991 15.107707 14.689876 14.521300 8.293792 8.291279 10.023515 9.486454 9.479678 16.496330 13.509647 15.756849 13.251751 17.429217 17.090824 14.781856 3.532535 1.088885 13.659308 8.037950 8.044940 13.166742 10.134932 10.136182 16.885235 15.600178 5.363480 13.264834 12.842564 12.625143 18.490055 17.915531 14.701461 15.615943 15.072823 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2437041 0.0418914 0.0382906</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= 325 326 327 329 329 MxSgAt= 49 MxSgA2= 49.</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 26565 NPrTT= 135124 LenC2= 18319 LenP2D= 54052.</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= 362 RedAO= T EigKep= 6.71D-04 NBF= 362</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362</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= 327 327 327 327 327 MxSgAt= 49 MxSgA2= 49.</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">-2157.24121007323</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2156.21151622991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.029693843315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2157.44864565705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.237129427142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2156.15838135574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.290264301312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2157.92350195662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.765120600883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2157.83947453466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.084027421963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.07573609969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.236261565031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.10177269131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026036591620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.10835192555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006579234238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.10932663578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000974710229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.10940963700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083001220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.10943602764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026390642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.10975113800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000315110356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.10974189124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009246758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.10975892023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017028986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.10976282121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003900988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.10976379352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000972307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.10976382253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.10976382454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.10976382469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.10976382477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</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">-2158.10976382</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.152369421225e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.126041395678e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.853648905322e+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=      416124 IEndB=      416124 NGot=   939524096 MDV=   939256019</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939256019 LenY=   939124534</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">2.67126152e+00 -2.07896164e+00 -7.92660883e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">16 16 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026686200 -0.116161165 -0.053736923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011190286 -0.037732695 -0.017370548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030695869 0.012721554 0.199214811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031918614 0.159296137 -0.119589128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.049188914 -0.014161552 -0.048850787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041898599 -0.007902383 0.065830177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000346580 0.005148980 0.002616281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021972805 -0.035324476 -0.016141383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042858243 0.025219103 0.024711530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042464367 -0.022310506 -0.019266778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038363843 0.012707912 0.005735624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034307779 0.011853099 0.005537708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.054436869 -0.022393216 -0.010200020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008183540 0.003694484 -0.019243374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010707665 -0.009091291 0.001029086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000948119 0.000275687 0.000688352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042441855 0.012643819 0.043368720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008997221 -0.003729283 0.015221107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007943098 0.009815008 -0.013418458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014574421 -0.006295149 -0.002317545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005201425 -0.003294404 0.003598530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003172751 -0.000481096 -0.003084321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006007526 -0.008992230 -0.014270220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030081585 0.009132913 -0.053440472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001214407 0.003886804 0.002817720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007932152 0.000017611 0.007026648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006302953 0.000378852 -0.005072430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009041085 0.008849264 0.002036513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022163884 -0.011810478 -0.001416429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015917656 0.009252333 0.004320507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000876473 0.002036434 0.000923684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000150344 0.005169984 0.012276903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000094025 0.001484508 -0.001524638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000166592 -0.000274535 0.002261938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000725696 -0.003687449 -0.005825882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001026765 -0.001122954 0.000012445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001243853 -0.000439524 -0.002063058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001358087 0.002555384 0.004097116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001416256 0.002016321 0.003178289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004587884 0.006721249 0.003056663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001918770 0.001621265 -0.000038222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002391969 -0.005035626 0.002376516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006039660 -0.000628864 -0.001830070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002825526 -0.000154346 -0.002502251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003515516 0.003304271 0.000678303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004210363 -0.000763573 -0.002593448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003610994 0.001922437 -0.001355367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003052354 0.000260220 0.002615075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004833972 -0.000198839 -0.000078494</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.199214811</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.030587357</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">-2158.21279271444</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.21281116599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018451554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.21281113706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000028937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.21281123039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000093332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.21281135392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.21281137741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.21281137979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.21281138002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.21281138002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.21281138008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</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">-2158.21281138</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.149856045547e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.121607424995e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.833325023089e+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=      416124 IEndB=      416124 NGot=   939524096 MDV=   939256019</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939256019 LenY=   939124534</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="362">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362</array>
                     <array dataType="xsd:string" dictRef="x:label" size="362">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="362">-88.339911 -88.144882 -18.798273 -18.798226 -18.789637 -18.769496 -14.092856 -14.091427 -14.076163 -14.061711 -14.052786 -14.040626 -10.036250 -10.027971 -10.026719 -9.997319 -9.991616 -9.977751 -9.974792 -9.972034 -9.971805 -9.965731 -9.964982 -9.964685 -9.932544 -9.916663 -9.915478 -9.914890 -9.913732 -9.912925 -9.910774 -7.929610 -7.745793 -5.949159 -5.948625 -5.946608 -5.767365 -5.763842 -5.757074 -1.010995 -1.001034 -0.984217 -0.979675 -0.967972 -0.915498 -0.888618 -0.884966 -0.847607 -0.797452 -0.782260 -0.765633 -0.748914 -0.740593 -0.735838 -0.715968 -0.702623 -0.691324 -0.669551 -0.639609 -0.628056 -0.610944 -0.598094 -0.595628 -0.569127 -0.557669 -0.549346 -0.531587 -0.528793 -0.517483 -0.501169 -0.498577 -0.488866 -0.480065 -0.469621 -0.461150 -0.451384 -0.445440 -0.438074 -0.436463 -0.429702 -0.421419 -0.416572 -0.411799 -0.408749 -0.407060 -0.405428 -0.402984 -0.395813 -0.393730 -0.392325 -0.383474 -0.380094 -0.376878 -0.373229 -0.364806 -0.362417 -0.359509 -0.351028 -0.337655 -0.332446 -0.329090 -0.322661 -0.314144 -0.297971 -0.288967 -0.287642 -0.285547 -0.277691 -0.274176 -0.269540 -0.267777 -0.266287 -0.241435 -0.233360 -0.231774 -0.229849 -0.225918 -0.224500 -0.210572 -0.158280 -0.133926 -0.099718 -0.097031 -0.089709 -0.076867 -0.065531 -0.056832 -0.050100 -0.044981 -0.028779 -0.026866 -0.015965 0.014601 0.030276 0.039923 0.044146 0.050684 0.061542 0.073787 0.086757 0.087463 0.093303 0.101118 0.105307 0.108080 0.112540 0.114724 0.115208 0.124543 0.127168 0.130743 0.133843 0.137371 0.143612 0.147385 0.153300 0.163269 0.166616 0.169143 0.171612 0.175115 0.177532 0.184563 0.187855 0.193995 0.204754 0.208601 0.222498 0.227582 0.228875 0.235920 0.244093 0.246697 0.257438 0.258742 0.263364 0.266202 0.268921 0.272774 0.274695 0.275305 0.279555 0.283731 0.289992 0.291115 0.293551 0.297284 0.305384 0.308430 0.309686 0.316121 0.319274 0.323688 0.328915 0.331764 0.335548 0.341923 0.344793 0.353854 0.357218 0.360598 0.364130 0.368567 0.369885 0.374432 0.378094 0.379436 0.381544 0.388462 0.390476 0.395179 0.400608 0.405761 0.406879 0.410362 0.420996 0.427270 0.432546 0.441348 0.450832 0.459450 0.468485 0.472505 0.478346 0.484464 0.490173 0.494381 0.496228 0.498606 0.503376 0.517042 0.519058 0.531057 0.533795 0.536805 0.544422 0.547645 0.552555 0.563983 0.566358 0.577497 0.585343 0.586130 0.592479 0.597544 0.599838 0.603795 0.609494 0.613360 0.619187 0.624259 0.635303 0.658693 0.661981 0.672666 0.685152 0.687496 0.694371 0.702289 0.708244 0.730192 0.733246 0.746877 0.751702 0.775209 0.778040 0.787838 0.794013 0.797836 0.806976 0.815265 0.830479 0.835493 0.847736 0.860905 0.874847 0.877147 0.886139 0.901224 0.915858 0.921865 0.927985 0.939653 0.954177 0.964776 0.969275 0.986941 0.999081 1.006679 1.010547 1.017708 1.033049 1.046034 1.048111 1.061928 1.068148 1.076627 1.096895 1.098821 1.110327 1.135276 1.158161 1.158791 1.177956 1.193041 1.224437 1.236564 1.239368 1.266555 1.305744 1.318731 1.348756 1.368506 1.388041 1.406707 1.412709 1.434681 1.443655 1.467972 1.484106 1.559036 1.628572 1.699525 5.028106 5.052663 5.074793 5.076749 5.126645 5.159114 7.302720 7.381354 22.231381 22.294189 22.352700 22.354419 22.424429 22.480548 22.496037 22.517698 22.539571 22.571430 22.575963 22.583337 22.613495 22.624354 22.648603 22.655615 22.685048 22.724204 22.772488 31.380302 31.393664 31.444408 31.489852 31.494961 31.531380 41.397375 41.421513 41.495188 41.536197 191.538443 191.630083</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="362">121.098543 121.096072 29.118046 29.118073 29.116883 29.117082 22.045528 22.046072 22.046111 22.043718 22.047940 22.047070 15.956839 15.957079 15.956625 15.953162 15.954752 15.953700 15.954498 15.954387 15.954760 15.954414 15.956012 15.954411 15.955366 15.954291 15.954969 15.955725 15.955595 15.956006 15.954236 18.409255 18.392807 17.471459 17.477129 17.478726 17.455852 17.459838 17.471366 2.575771 2.189046 2.563829 2.486828 1.952832 2.867701 2.099141 2.064109 1.572884 1.684612 1.666769 2.120823 2.125131 1.669758 1.937008 1.507469 1.680384 1.850144 2.082941 1.585070 1.924828 1.550979 1.779208 1.633086 1.622013 1.400661 1.809913 1.580426 1.619659 1.678563 1.539656 1.487064 1.639233 1.731669 1.875240 1.397616 1.408907 1.464576 1.352884 1.225266 2.309769 1.459517 1.478461 1.543350 1.403361 1.484149 1.635460 1.117653 2.009619 1.850263 1.498661 1.332986 1.521832 1.354035 1.660757 1.465512 1.284560 1.387491 1.674973 1.744788 1.523296 1.284167 1.439394 1.426141 2.020840 1.420458 1.420712 1.650765 1.969320 1.941703 2.225621 2.276020 2.006550 2.278567 2.202168 1.185727 2.251419 2.140600 1.822855 1.516411 1.934128 3.337825 2.011018 1.563476 2.226602 1.930850 1.918924 2.187340 2.546796 1.407560 2.690694 2.237746 1.892988 2.866272 2.615241 1.397413 1.593599 1.877872 1.476608 1.462160 1.288072 1.562271 1.736563 1.598670 2.054945 1.313243 1.215471 1.504029 1.483850 1.357478 1.606279 1.198605 1.272496 1.227158 1.350299 1.355016 1.228863 1.610060 1.419239 1.450620 0.997831 1.603503 1.750912 1.507804 1.840393 1.757453 1.527840 1.509323 1.880831 1.243689 1.348799 1.382060 1.664230 1.540889 1.621948 1.521776 1.394794 1.340937 1.431626 1.489173 1.536096 1.887474 1.901041 1.685544 1.586408 1.667060 1.843297 1.478457 1.658073 1.574366 1.804583 1.647046 1.917847 1.906498 1.826049 1.721581 1.653493 2.366087 2.301860 1.811582 1.534284 1.831027 1.711872 2.227965 2.055588 2.041056 1.887435 2.108881 2.069465 2.039986 1.893639 2.039983 1.847778 1.851672 2.570177 2.195681 1.993792 1.993361 2.407060 2.224488 2.472400 1.934157 1.988465 2.740544 2.436620 2.476186 2.544130 2.247944 3.420970 2.155595 1.990381 2.106947 1.738469 2.254971 2.411590 2.519859 2.359475 2.446797 2.092437 2.764850 2.981210 2.302687 2.546776 2.230664 2.138167 2.145231 2.200198 2.098645 2.355934 2.889713 2.379110 2.452633 2.012192 2.353294 2.304456 2.441243 2.535716 2.465206 2.725060 2.418087 2.534321 2.401241 2.385575 2.680281 2.503632 2.529113 2.641241 2.381168 2.639688 2.640106 2.491355 2.597795 2.729580 2.476920 2.770219 2.844222 3.003713 2.815633 2.622616 2.823220 2.969767 2.875620 2.940664 2.806659 2.937909 2.915149 3.030075 2.945719 3.045293 3.009347 2.958093 2.857537 2.802765 2.830770 2.806848 2.729413 2.646100 2.738393 2.881577 2.894114 2.711582 2.637433 2.600218 2.672041 2.776205 2.737053 2.995626 3.765642 2.675205 3.073924 3.977812 2.888523 2.937273 4.819796 3.083049 3.465621 3.070527 3.879682 3.559217 3.317613 4.017898 4.714464 5.108543 5.084857 13.855330 13.851060 13.891658 13.866941 13.846986 13.835829 29.712300 29.768602 57.408910 57.410895 57.401501 57.409970 57.403482 57.409955 57.405580 57.406915 57.410792 57.405244 57.394334 57.382783 57.396196 57.396966 57.395908 57.397361 57.394476 57.384040 57.382504 80.093427 80.090449 80.070636 80.049264 80.070887 80.044916 105.855749 105.852235 105.845393 105.844119 495.219438 495.357501</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.149856045547D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT17374.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-23T17:37:08.000+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="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">S S O O O O N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">1.189260 0.257200 -0.494532 -0.495587 -0.212949 -0.143535 -0.459072 -0.665500 -0.039461 -0.105785 -0.040318 -0.004405 -0.230913 -0.393735 0.329318 0.283608 0.166734 -0.189518 -0.192211 0.356074 -0.369134 -0.374837 -0.339939 0.204528 -0.398725 -0.854153 -0.252101 -0.242442 -0.791337 -0.031494 -0.435881 0.284931 0.287585 0.287550 0.369388 0.277460 0.263724 0.305161 0.237886 0.373696 0.249036 0.238363 0.235833 0.234321 0.233338 0.258784 0.286722 0.258560 0.288504</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="114">-18.76950 -14.09286 -14.09143 -14.07616 -14.06171 -14.05279 -14.04063 -10.03625 -10.02797 -10.02672 -9.99732 -9.99162 -9.97775 -9.97479 -9.97203 -9.97181 -9.96573 -9.96498 -9.96469 -9.93254 -9.91666 -9.91548 -9.91489 -9.91373 -9.91293 -9.91077 -7.92961 -7.74579 -5.94916 -5.94862 -5.94661 -5.76737 -5.76384 -5.75707 -1.01099 -1.00103 -0.98422 -0.97968 -0.96797 -0.91550 -0.88862 -0.88497 -0.84761 -0.79745 -0.78226 -0.76563 -0.74891 -0.74059 -0.73584 -0.71597 -0.70262 -0.69132 -0.66955 -0.63961 -0.62806 -0.61094 -0.59809 -0.59563 -0.56913 -0.55767 -0.54935 -0.53159 -0.52879 -0.51748 -0.50117 -0.49858 -0.48887 -0.48007 -0.46962 -0.46115 -0.45138 -0.44544 -0.43807 -0.43646 -0.42970 -0.42142 -0.41657 -0.41180 -0.40875 -0.40706 -0.40543 -0.40298 -0.39581 -0.39373 -0.39233 -0.38347 -0.38009 -0.37688 -0.37323 -0.36481 -0.36242 -0.35951 -0.35103 -0.33766 -0.33245 -0.32909 -0.32266 -0.31414 -0.29797 -0.28897 -0.28764 -0.28555 -0.27769 -0.27418 -0.26954 -0.26778 -0.26629 -0.24143 -0.23336 -0.23177 -0.22985 -0.22592 -0.22450 -0.21057</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="243">-0.15828 -0.13393 -0.09972 -0.09703 -0.08971 -0.07687 -0.06553 -0.05683 -0.05010 -0.04498 -0.02878 -0.02687 -0.01596 0.01460 0.03028 0.03992 0.04415 0.05068 0.06154 0.07379 0.08676 0.08746 0.09330 0.10112 0.10531 0.10808 0.11254 0.11472 0.11521 0.12454 0.12717 0.13074 0.13384 0.13737 0.14361 0.14739 0.15330 0.16327 0.16662 0.16914 0.17161 0.17511 0.17753 0.18456 0.18786 0.19400 0.20475 0.20860 0.22250 0.22758 0.22888 0.23592 0.24409 0.24670 0.25744 0.25874 0.26336 0.26620 0.26892 0.27277 0.27469 0.27531 0.27955 0.28373 0.28999 0.29112 0.29355 0.29728 0.30538 0.30843 0.30969 0.31612 0.31927 0.32369 0.32892 0.33176 0.33555 0.34192 0.34479 0.35385 0.35722 0.36060 0.36413 0.36857 0.36988 0.37443 0.37809 0.37944 0.38154 0.38846 0.39048 0.39518 0.40061 0.40576 0.40688 0.41036 0.42100 0.42727 0.43255 0.44135 0.45083 0.45945 0.46848 0.47250 0.47835 0.48446 0.49017 0.49438 0.49623 0.49861 0.50338 0.51704 0.51906 0.53106 0.53380 0.53681 0.54442 0.54765 0.55255 0.56398 0.56636 0.57750 0.58534 0.58613 0.59248 0.59754 0.59984 0.60380 0.60949 0.61336 0.61919 0.62426 0.63530 0.65869 0.66198 0.67267 0.68515 0.68750 0.69437 0.70229 0.70824 0.73019 0.73325 0.74688 0.75170 0.77521 0.77804 0.78784 0.79401 0.79784 0.80698 0.81526 0.83048 0.83549 0.84774 0.86091 0.87485 0.87715 0.88614 0.90122 0.91586 0.92187 0.92798 0.93965 0.95418 0.96478 0.96928 0.98694 0.99908 1.00668 1.01055 1.01771 1.03305 1.04603 1.04811 1.06193 1.06815 1.07663 1.09689 1.09882 1.11033 1.13528 1.15816 1.15879 1.17796 1.19304 1.22444 1.23656 1.23937 1.26655 1.30574 1.31873 1.34876 1.36851 1.38804 1.40671 1.41271 1.43468 1.44365 1.46797 1.48411 1.55904 1.62857 1.69952 5.02811 5.05266 5.07479 5.07675 5.12664 5.15911 7.30272 7.38135 22.23138 22.29419 22.35270 22.35442 22.42443 22.48055 22.49604 22.51770 22.53957 22.57143 22.57596 22.58334 22.61350 22.62435 22.64860 22.65561 22.68505 22.72420 22.77249 31.38030 31.39366 31.44441 31.48985 31.49496 31.53138 41.39738 41.42151 41.49519 41.53620 191.53844 191.63008</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="362">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        z3="0.60091292"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.72837376"
                        y3="0.57527124"
                        z3="-0.97688319"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.16978968"
                        y3="-1.77141721"
                        z3="-1.33666055"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.00288449"
                        y3="1.18915609"
                        z3="0.28884556"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.43353243"
                        y3="2.16365076"
                        z3="1.16847813"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.41518137"
                        y3="-0.8721127"
                        z3="-1.0550412"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.82334496"
                        y3="0.46977121"
                        z3="0.09586754"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.46290649"
                        y3="0.13522124"
                        z3="-2.28429924"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.26799322"
                        y3="-0.58589757"
                        z3="-1.46904212"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.57259139"
                        y3="-0.12447066"
                        z3="-0.15791571"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.21045835"
                        y3="-0.46889852"
                        z3="-2.52264006"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.37630117"
                        y3="1.2425728"
                        z3="-0.06461643"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.29432611"
                        y3="-3.07938935"
                        z3="-0.46725677"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.27855281"
                        y3="3.17914896"
                        z3="1.6705727"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.96524134"
                        y3="2.1138688"
                        z3="1.5586462"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.19047147"
                        y3="2.26960583"
                        z3="0.45607907"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.64767186"
                        y3="3.24215246"
                        z3="1.32439553"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.34696626"
                        y3="-4.05232424"
                        z3="-0.95273027"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-6.63356607"
                        y3="-0.11594042"
                        z3="0.16917821"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-8.96221171"
                        y3="-0.51214452"
                        z3="0.84606314"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.19714947"
                        y3="-2.07044194"
                        z3="-2.40277281"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.08965109"
                        y3="0.85573886"
                        z3="1.0854031"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.19899431"
                        y3="0.27639295"
                        z3="-3.08200348"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.13769331"
                        y3="0.21954893"
                        z3="0.05861579"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.16546519"
                        y3="-0.25397105"
                        z3="0.63920639"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.94106112"
                        y3="-0.84659923"
                        z3="-3.51345993"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.78589841"
                        y3="0.48646175"
                        z3="-0.73718909"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.85379628"
                        y3="3.93198069"
                        z3="2.34494474"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.75041119"
                        y3="-0.99893804"
                        z3="-0.20526675"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.71787153"
                        y3="2.94207537"
                        z3="2.24234645"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.70679395"
                        y3="1.17091568"
                        z3="2.08097911"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.2947015"
                        y3="2.20748904"
                        z3="0.68046709"/>
                  <atom elementType="H"
                        id="a44"
                        x3="8.24982974"
                        y3="2.30608478"
                        z3="0.18010416"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.2793235"
                        y3="4.03993912"
                        z3="1.72902677"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.97206214"
                        y3="-4.57347966"
                        z3="-1.85550743"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.26664759"
                        y3="-3.51697046"
                        z3="-1.24945159"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.5580083"
                        y3="-4.80024429"
                        z3="-0.17304392"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-9.93647762"
                        y3="-0.88514394"
                        z3="1.15806893"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a40" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">440.3710999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H18N6O4S2/c1-12-5-3-4-6-16(12)21-18(27)17(13(2)26)23-22-14-7-9-15(10-8-14)31(28,29)25-19-24-20-11-30-19/h3-11,17,21,25H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,29,28,27,25,23,21,22,18,19,31,16,24,20,13,15,14,17,30,12,7,10,9,11,8,6,5,3,4,2,1/E:(7,8)(9,10)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.2,22.2,23.2,24.2,26.1,27.1,28.1,29.1/rA:49SSO1O1O1O1NNN2N2N2N2C3CC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;;s9;;s11;s1;s9;s7;s15;s5s7s14;s13;s13;s10;s18s20;s19s20;s15;s6s14;s16;s16;s23;s25s27;s24;s2s8s11;s2s12;s14;s18;s19;s7;s21;s22;s23;s25;s8;s26;s26;s26;s27;s28;s29;s29;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000281369</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H18N6O4S2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-4.38588"
                        y3="1.43382"
                        z3="-0.65139"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-7.54206"
                        y3="-1.66149"
                        z3="0.62285"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.22161"
                        y3="2.37454"
                        z3="0.65174"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.95317"
                        y3="1.9958"
                        z3="-2.0553"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.53707"
                        y3="-1.16022"
                        z3="-1.56702"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.55701"
                        y3="-3.27217"
                        z3="0.52586"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.13268"
                        y3="0.17592"
                        z3="-0.20829"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-5.30739"
                        y3="-0.1426"
                        z3="-0.18326"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.93836"
                        y3="-1.04016"
                        z3="-0.98636"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.96883"
                        y3="-1.23817"
                        z3="-1.82217"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-7.37012"
                        y3="0.99784"
                        z3="0.21411"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-8.69513"
                        y3="0.75761"
                        z3="0.60091"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.72837"
                        y3="0.57527"
                        z3="-0.97688"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.16979"
                        y3="-1.77142"
                        z3="-1.33666"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.00288"
                        y3="1.18916"
                        z3="0.28885"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.43353"
                        y3="2.16365"
                        z3="1.16848"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.41518"
                        y3="-0.87211"
                        z3="-1.05504"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.82335"
                        y3="0.46977"
                        z3="0.09587"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.46291"
                        y3="0.13522"
                        z3="-2.2843"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.26799"
                        y3="-0.5859"
                        z3="-1.46904"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.57259"
                        y3="-0.12447"
                        z3="-0.15792"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.21046"
                        y3="-0.4689"
                        z3="-2.52264"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.3763"
                        y3="1.24257"
                        z3="-0.06462"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.29433"
                        y3="-3.07939"
                        z3="-0.46726"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.27855"
                        y3="3.17915"
                        z3="1.67057"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.96524"
                        y3="2.11387"
                        z3="1.55865"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.19047"
                        y3="2.26961"
                        z3="0.45608"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.64767"
                        y3="3.24215"
                        z3="1.3244"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.34697"
                        y3="-4.05232"
                        z3="-0.95273"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-6.63357"
                        y3="-0.11594"
                        z3="0.16918"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-8.96221"
                        y3="-0.51215"
                        z3="0.84606"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.19715"
                        y3="-2.07044"
                        z3="-2.40277"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.08965"
                        y3="0.85574"
                        z3="1.0854"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.19899"
                        y3="0.27639"
                        z3="-3.0820"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.13769"
                        y3="0.21955"
                        z3="0.05862"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.16547"
                        y3="-0.25397"
                        z3="0.63921"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.94106"
                        y3="-0.8466"
                        z3="-3.51346"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.7859"
                        y3="0.48646"
                        z3="-0.73719"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.8538"
                        y3="3.93198"
                        z3="2.34495"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.75041"
                        y3="-0.99894"
                        z3="-0.20527"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.71787"
                        y3="2.94208"
                        z3="2.24235"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.70679"
                        y3="1.17092"
                        z3="2.08098"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.2947"
                        y3="2.20749"
                        z3="0.68047"/>
                  <atom elementType="H"
                        id="a44"
                        x3="8.24983"
                        y3="2.30608"
                        z3="0.1801"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.27932"
                        y3="4.03994"
                        z3="1.72903"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.97206"
                        y3="-4.57348"
                        z3="-1.85551"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.26665"
                        y3="-3.51697"
                        z3="-1.24945"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.55801"
                        y3="-4.80024"
                        z3="-0.17304"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-9.93648"
                        y3="-0.88514"
                        z3="1.15807"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a40" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
               </bondArray>
               <formula concise="C19H18N6O4S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">440.3710999999997</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/C19H18N6O4S2/c1-12-5-3-4-6-16(12)21-18(27)17(13(2)26)23-22-14-7-9-15(10-8-14)31(28,29)25-19-24-20-11-30-19/h3-11,17,21,25H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,29,28,27,25,23,21,22,18,19,31,16,24,20,13,15,14,17,30,12,7,10,9,11,8,6,5,3,4,2,1/E:(7,8)(9,10)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.2,22.2,23.2,24.2,26.1,27.1,28.1,29.1/rA:49SSO1O1O1O1NNN2N2N2N2C3CC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;;s9;;s11;s1;s9;s7;s15;s5s7s14;s13;s13;s10;s18s20;s19s20;s15;s6s14;s16;s16;s23;s25s27;s24;s2s8s11;s2s12;s14;s18;s19;s7;s21;s22;s23;s25;s8;s26;s26;s26;s27;s28;s29;s29;s29;s31;/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-31989.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=000281369-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">000281369</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">32 32 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="49">0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000173 0.000043 0.110429 0.024686</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">-6.765878e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3074.6803899051</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">362</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">840</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">362</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">119</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">119</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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="-4.38588"
                                 y3="1.433821"
                                 z3="-0.651388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-7.542059"
                                 y3="-1.661491"
                                 z3="0.622852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.221609"
                                 y3="2.374541"
                                 z3="0.651744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.953172"
                                 y3="1.995798"
                                 z3="-2.055296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.537073"
                                 y3="-1.16022"
                                 z3="-1.567023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.557008"
                                 y3="-3.272166"
                                 z3="0.525864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.13268"
                                 y3="0.175923"
                                 z3="-0.208287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-5.307391"
                                 y3="-0.142597"
                                 z3="-0.183264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.938356"
                                 y3="-1.040161"
                                 z3="-0.986362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.968832"
                                 y3="-1.238165"
                                 z3="-1.822168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-7.37012"
                                 y3="0.997844"
                                 z3="0.214109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-8.695134"
                                 y3="0.757612"
                                 z3="0.600913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.728374"
                                 y3="0.575271"
                                 z3="-0.976883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.16979"
                                 y3="-1.771417"
                                 z3="-1.336661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.002884"
                                 y3="1.189156"
                                 z3="0.288846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.433532"
                                 y3="2.163651"
                                 z3="1.168478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.415181"
                                 y3="-0.872113"
                                 z3="-1.055041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.823345"
                                 y3="0.469771"
                                 z3="0.095868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.462906"
                                 y3="0.135221"
                                 z3="-2.284299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.267993"
                                 y3="-0.585898"
                                 z3="-1.469042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.572591"
                                 y3="-0.124471"
                                 z3="-0.157916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.210458"
                                 y3="-0.468899"
                                 z3="-2.52264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.376301"
                                 y3="1.242573"
                                 z3="-0.064616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.294326"
                                 y3="-3.079389"
                                 z3="-0.467257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.278553"
                                 y3="3.179149"
                                 z3="1.670573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.965241"
                                 y3="2.113869"
                                 z3="1.558646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.190471"
                                 y3="2.269606"
                                 z3="0.456079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.647672"
                                 y3="3.242152"
                                 z3="1.324396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.346966"
                                 y3="-4.052324"
                                 z3="-0.95273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.633566"
                                 y3="-0.11594"
                                 z3="0.169178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-8.962212"
                                 y3="-0.512145"
                                 z3="0.846063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.197149"
                                 y3="-2.070442"
                                 z3="-2.402773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.089651"
                                 y3="0.855739"
                                 z3="1.085403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.198994"
                                 y3="0.276393"
                                 z3="-3.082003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.137693"
                                 y3="0.219549"
                                 z3="0.058616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.165465"
                                 y3="-0.253971"
                                 z3="0.639206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.941061"
                                 y3="-0.846599"
                                 z3="-3.51346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.785898"
                                 y3="0.486462"
                                 z3="-0.737189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.853796"
                                 y3="3.931981"
                                 z3="2.344945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.750411"
                                 y3="-0.998938"
                                 z3="-0.205267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.717872"
                                 y3="2.942075"
                                 z3="2.242346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.706794"
                                 y3="1.170916"
                                 z3="2.080979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.294701"
                                 y3="2.207489"
                                 z3="0.680467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="8.24983"
                                 y3="2.306085"
                                 z3="0.180104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.279323"
                                 y3="4.039939"
                                 z3="1.729027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.972062"
                                 y3="-4.57348"
                                 z3="-1.855507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.266648"
                                 y3="-3.51697"
                                 z3="-1.249452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.558008"
                                 y3="-4.800244"
                                 z3="-0.173044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-9.936478"
                                 y3="-0.885144"
                                 z3="1.158069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a40" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                        </bondArray>
                        <formula concise="C19H18N6O4S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">440.3710999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H18N6O4S2/c1-12-5-3-4-6-16(12)21-18(27)17(13(2)26)23-22-14-7-9-15(10-8-14)31(28,29)25-19-24-20-11-30-19/h3-11,17,21,25H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,29,28,27,25,23,21,22,18,19,31,16,24,20,13,15,14,17,30,12,7,10,9,11,8,6,5,3,4,2,1/E:(7,8)(9,10)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.2,22.2,23.2,24.2,26.1,27.1,28.1,29.1/rA:49SSO1O1O1O1NNN2N2N2N2C3CC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;;s9;;s11;s1;s9;s7;s15;s5s7s14;s13;s13;s10;s18s20;s19s20;s15;s6s14;s16;s16;s23;s25s27;s24;s2s8s11;s2s12;s14;s18;s19;s7;s21;s22;s23;s25;s8;s26;s26;s26;s27;s28;s29;s29;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.316094 11.007425 12.285219 6.358044 0.000000 9.438898 12.869085 9.307422 10.260055 3.041246 5.093317 1.425145 10.406643 3.998417 5.159636 12.374709 13.708367 7.858198 3.842850 0.000000 9.034744 12.583489 8.673117 9.926284 4.443972 5.786398 2.436608 10.101068 4.597135 5.702671 11.899417 13.215935 7.643195 4.832962 1.430928 0.000000 9.107082 12.100167 9.383391 9.848424 1.266402 3.422327 1.376655 9.788799 2.483469 3.549620 12.000033 13.314599 7.289129 1.561748 2.529873 3.763009 0.000000 2.838022 6.125657 3.112686 4.092931 7.719963 5.777065 5.971021 3.548448 4.195415 3.793700 5.573110 6.896333 1.407481 5.657425 6.866743 6.570254 6.484169 0.000000 2.837356 6.121887 4.089980 3.116988 8.135866 6.686317 6.914712 3.547200 4.736800 3.725128 5.573770 6.895831 1.404797 6.021673 7.966798 7.974776 7.059311 2.487199 0.000000 4.658843 7.644930 5.375222 5.381426 5.834230 4.379077 4.640668 5.219700 2.303760 1.442181 7.468698 8.781027 2.764780 3.638864 5.832935 6.051518 4.710142 2.445915 2.449959 0.000000 4.148851 7.179520 4.496214 5.223512 6.355026 4.491094 4.715119 4.734903 2.798154 2.527060 6.899594 8.205461 2.409927 4.255266 5.745532 5.661810 5.122663 1.407805 2.856963 1.422936 0.000000 4.147919 7.169768 5.218131 4.505669 6.849840 5.598704 5.858425 4.729060 3.549862 2.414899 6.898012 8.202517 2.404938 4.721194 7.018491 7.239426 5.827885 2.848388 1.410813 1.418449 2.473343 0.000000 10.779862 14.234709 10.682239 11.527667 2.955494 5.942940 2.488417 11.766114 5.075022 6.203529 13.751424 15.093915 9.174564 4.580824 1.419177 2.478559 3.049398 8.237547 9.180675 7.032948 7.082698 8.156588 0.000000 8.910024 10.982987 9.353438 9.813288 3.150017 1.251835 3.371492 9.093676 2.503313 3.260953 11.437591 12.633713 7.063227 1.575488 4.659543 5.609179 2.544381 6.253335 6.839670 4.462195 4.876503 5.597529 5.323537 0.000000 10.091528 13.744003 9.588456 10.953110 5.420238 7.094831 3.723239 11.248685 6.001566 7.091234 12.917752 14.222234 8.826102 6.164288 2.438285 1.413293 4.958539 7.762563 9.210684 7.402495 6.963703 8.543919 2.822456 6.904837 0.000000 7.706211 11.204125 7.248533 8.704929 5.206130 5.499333 2.870645 8.749990 4.180845 5.162527 10.482031 11.777989 6.419770 4.849752 2.572834 1.520062 4.224899 5.270041 6.938880 5.187431 4.524711 6.384673 3.876786 5.584130 2.549267 0.000000 11.659199 15.248894 11.414240 12.403630 4.311655 7.223925 3.764967 12.744569 6.373375 7.496910 14.618028 15.958056 10.164036 5.975756 2.445583 2.849465 4.456020 9.198806 10.259286 8.215149 8.147007 9.324580 1.410246 6.681635 2.440839 4.369494 0.000000 11.353988 15.029516 10.924581 12.147234 5.382807 7.733532 4.251595 12.516113 6.771666 7.888177 14.239668 15.559501 10.015906 6.656783 2.827098 2.467770 5.250992 8.997417 10.279997 8.383537 8.103308 9.503778 2.449758 7.376776 1.413611 3.858522 1.412250 0.000000 10.317519 12.228960 10.830485 11.148453 3.187158 2.449252 4.298626 10.444360 3.856898 4.481875 12.812331 13.987339 8.454328 2.595319 5.426311 6.568513 3.182587 7.721505 8.104503 5.794871 6.345219 6.796360 5.739589 1.513386 7.748792 6.799861 7.073688 7.980472 0.000000 2.850821 1.849299 3.500415 3.497348 12.338127 9.723972 10.776814 1.372467 8.698696 7.938596 1.336056 2.280252 4.128166 10.055543 11.710020 11.343535 11.142052 4.846304 4.845311 6.589776 6.069801 6.064698 13.082693 10.380275 12.450316 9.951872 14.031291 13.747821 11.718613 0.000000 5.193453 1.840558 5.553740 5.547978 14.712996 11.849585 13.155276 3.814944 11.066118 10.308841 2.283460 1.320497 6.585313 12.390945 14.079376 13.664179 13.516598 7.245024 7.242874 8.997477 8.458369 8.452202 15.465392 12.591198 14.734478 12.233882 16.395103 16.062130 13.888943 2.457182 0.000000 8.535194 11.164777 9.172018 9.114976 2.646172 3.229680 3.276758 8.998334 2.156910 2.448506 11.310598 12.587550 6.644154 1.107592 4.596789 5.675387 2.176230 6.156399 6.075789 3.883675 4.799701 4.691088 5.152674 2.184866 6.962944 5.766722 6.554058 7.349936 2.711560 10.347848 12.682006 0.000000 2.936544 6.023218 2.653312 4.400395 8.322642 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3.436892 5.464815 1.095324 2.180031 7.546193 15.079184 17.453948 7.166228 10.479882 12.076281 5.522892 8.492445 10.394917 2.509094 4.343169 13.419313 5.938003 5.968851 5.976926 0.000000 12.187501 15.918646 11.670712 12.966632 6.398518 8.787192 5.346510 13.400591 7.855360 8.960562 15.038467 16.347158 10.930685 7.749746 3.922150 3.454446 6.331082 9.913217 11.236754 9.412119 9.086001 10.511074 3.443524 8.449183 2.178866 4.727587 2.182286 1.095068 9.015279 14.603867 16.890487 8.430461 9.916202 12.128702 5.876968 8.380474 10.905807 4.353492 2.504834 13.185078 4.719707 5.409546 5.413299 2.519384 0.000000 10.363048 12.132474 11.031661 11.084003 3.766009 3.060510 5.029509 10.418127 4.168419 4.488299 12.805001 13.961103 8.495732 2.960473 6.234486 7.399079 3.812770 7.926474 7.985270 5.833372 6.582505 6.644634 6.543251 2.149156 8.616462 7.575669 7.907554 8.851823 1.107774 11.681111 13.823472 2.676787 8.652730 8.743546 5.228113 6.274706 6.385705 5.896721 9.527020 9.569858 8.651529 7.077776 7.431436 8.352929 9.898376 0.000000 10.864590 13.077129 11.329231 11.639790 2.393377 3.248665 4.000921 11.150491 4.157082 4.898181 13.498647 14.718263 8.985606 2.729721 4.958181 6.229761 2.785329 8.244513 8.611354 6.266710 6.840849 7.270808 5.028759 2.166416 7.305114 6.699868 6.332013 7.363264 1.104746 12.457713 14.692876 2.775864 8.870584 9.455947 4.495005 6.343206 7.126869 4.312540 8.281124 10.381343 7.772270 6.294513 6.732495 6.697087 8.368337 1.777490 0.000000 10.912631 12.525847 11.368355 11.840254 4.018895 2.612948 4.994435 10.909623 4.654276 5.318853 13.268306 14.392170 9.090307 3.529157 6.023634 7.093025 4.028465 8.280522 8.837955 6.536865 6.941623 7.586590 6.311385 2.155179 8.221242 7.303466 7.570234 8.443291 1.100833 12.137180 14.220504 3.778286 8.818458 9.716242 5.222000 6.373600 7.551784 5.764635 9.092828 10.054732 8.316472 6.645477 7.413458 8.015870 9.443107 1.795950 1.818686 0.000000 6.281789 2.573405 6.598609 6.592335 15.714088 12.735178 14.175119 4.876371 12.067904 11.310713 3.320075 2.133074 7.658172 13.370992 15.107707 14.689876 14.521300 8.293792 8.291280 10.023515 9.486455 9.479678 16.496330 13.509647 15.756850 13.251751 17.429217 17.090824 14.781856 3.532536 1.088885 13.659308 8.037950 8.044941 13.166742 10.134932 10.136183 16.885235 15.600179 5.363481 13.264835 12.842565 12.625142 18.490056 17.915531 14.701461 15.615944 15.072823 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H18N6O4S2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-3.972736"
                                 y3="-1.186904"
                                 z3="0.811121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-7.161844"
                                 y3="1.308252"
                                 z3="-1.372888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.795561"
                                 y3="-2.490517"
                                 z3="-0.126585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.535946"
                                 y3="-1.28086"
                                 z3="2.321937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.91845"
                                 y3="1.676001"
                                 z3="0.83645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.91803"
                                 y3="2.980939"
                                 z3="-1.812304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.531666"
                                 y3="-0.038016"
                                 z3="-0.025371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.911367"
                                 y3="0.14901"
                                 z3="-0.131069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.322317"
                                 y3="1.337118"
                                 z3="0.331147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.349195"
                                 y3="1.77904"
                                 z3="1.06292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-6.960292"
                                 y3="-1.081906"
                                 z3="-0.141945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-8.287305"
                                 y3="-0.991842"
                                 z3="-0.582301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.325674"
                                 y3="-0.250698"
                                 z3="0.84408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.544745"
                                 y3="2.15565"
                                 z3="0.428873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.414197"
                                 y3="-1.146683"
                                 z3="-0.177137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.85747"
                                 y3="-2.356291"
                                 z3="-0.701023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.800778"
                                 y3="1.227646"
                                 z3="0.444585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.420103"
                                 y3="-0.480717"
                                 z3="-0.208553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.067438"
                                 y3="0.584376"
                                 z3="1.943816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.120481"
                                 y3="1.034454"
                                 z3="0.937465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.176632"
                                 y3="0.177487"
                                 z3="-0.158928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.82236"
                                 y3="1.247068"
                                 z3="1.975658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.787538"
                                 y3="-1.069622"
                                 z3="0.172235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.655826"
                                 y3="3.121563"
                                 z3="-0.810819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.714855"
                                 y3="-3.468966"
                                 z3="-0.856726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.389366"
                                 y3="-2.449519"
                                 z3="-1.083861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.614236"
                                 y3="-2.199486"
                                 z3="0.002615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.084019"
                                 y3="-3.403356"
                                 z3="-0.511212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.69649"
                                 y3="4.210128"
                                 z3="-0.661212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.236558"
                                 y3="-0.003123"
                                 z3="-0.454167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-8.568427"
                                 y3="0.131433"
                                 z3="-1.217073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.566901"
                                 y3="2.77774"
                                 z3="1.344991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.680328"
                                 y3="-1.16367"
                                 z3="-1.023984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.80321"
                                 y3="0.695227"
                                 z3="2.746585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.537691"
                                 y3="-0.175346"
                                 z3="-0.262635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.561239"
                                 y3="0.055776"
                                 z3="-0.957447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.558952"
                                 y3="1.922623"
                                 z3="2.794925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.187358"
                                 y3="-0.134603"
                                 z3="0.569363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.299841"
                                 y3="-4.401619"
                                 z3="-1.256569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.364222"
                                 y3="0.974355"
                                 z3="-0.382999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.152603"
                                 y3="-3.454595"
                                 z3="-1.468997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.121066"
                                 y3="-1.723981"
                                 z3="-1.877836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.71846"
                                 y3="-2.267302"
                                 z3="-0.219992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="8.673476"
                                 y3="-2.134509"
                                 z3="0.273765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.725402"
                                 y3="-4.28108"
                                 z3="-0.643123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.314152"
                                 y3="4.986479"
                                 z3="0.030352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.621714"
                                 y3="3.807032"
                                 z3="-0.211838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.900304"
                                 y3="4.674402"
                                 z3="-1.638321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-9.546355"
                                 y3="0.375104"
                                 z3="-1.629324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a40" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                        </bondArray>
                        <formula concise="C19H18N6O4S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">440.3710999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H18N6O4S2/c1-12-5-3-4-6-16(12)21-18(27)17(13(2)26)23-22-14-7-9-15(10-8-14)31(28,29)25-19-24-20-11-30-19/h3-11,17,21,25H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,29,28,27,25,23,21,22,18,19,31,16,24,20,13,15,14,17,30,12,7,10,9,11,8,6,5,3,4,2,1/E:(7,8)(9,10)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.2,22.2,23.2,24.2,26.1,27.1,28.1,29.1/rA:49SSO1O1O1O1NNN2N2N2N2C3CC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;;s9;;s11;s1;s9;s7;s15;s5s7s14;s13;s13;s10;s18s20;s19s20;s15;s6s14;s16;s16;s23;s25s27;s24;s2s8s11;s2s12;s14;s18;s19;s7;s21;s22;s23;s25;s8;s26;s26;s26;s27;s28;s29;s29;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2437041 0.0418914 0.0382906</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= 26565 NPrTT= 135124 LenC2= 18319 LenP2D= 54052.</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= 362 RedAO= T EigKep= 6.71D-04 NBF= 362</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362</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= 327 327 327 327 327 MxSgAt= 49 MxSgA2= 49.</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">-2157.29535058732</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2157.33145403773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036103450409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2155.44135251017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.890101527562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2155.15352338229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.287829127876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2155.15369851298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000175130688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2152.80777492413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.345923588849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2141.78782978060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">11.019945143529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2134.04394744888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">7.743882331722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2154.95588759850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-20.911940149625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2157.61615140989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.660263811390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2157.98376394625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.367612536357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.16557202066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.181808074410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.20071276127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035140740607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.20971980302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009007041755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.21141326925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001693466229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.21214356431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000730295056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.21243620691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000292642599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.21260820265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000171995741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.21275758262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149379975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.21280669049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049107869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.21282032974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013639250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.21282369092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003361176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.21282504529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001354367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.21282541568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000370392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.21282549092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.21282549569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.21282549652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.21282549659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.21282549662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</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">-2158.21282550</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">29</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.149855998837e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.121607411199e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.833324897754e+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=      416716 IEndB=      416716 NGot=   939524096 MDV=   939255427</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939255427 LenY=   939123942</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=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 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=1111111111111111111111111111111111111111111111111</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= 939523240 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= 560000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 2.89D-14 1.00D-09 XBig12= 1.41D+03 1.91D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 2.89D-14 1.00D-09 XBig12= 5.98D+02 5.94D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 2.89D-14 1.00D-09 XBig12= 4.53D+00 2.45D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 2.89D-14 1.00D-09 XBig12= 7.35D-03 9.06D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 4 Test12= 2.89D-14 1.00D-09 XBig12= 3.62D-06 1.59D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">32 vectors produced by pass 5 Test12= 2.89D-14 1.00D-09 XBig12= 6.40D-10 2.71D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.89D-14 1.00D-09 XBig12= 1.65D-13 5.70D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 2.89D-14 1.00D-09 XBig12= 3.29D-16 1.19D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 750 with 150 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 361.47 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">553.997 1.555 318.625 13.222 11.515 211.801</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">892.008 38.935 686.116 15.708 43.737 492.867</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">PT9364.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-23T18:16:25.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="119">-88.33992 -88.14487 -18.79829 -18.79824 -18.78964 -18.76950 -14.09286 -14.09143 -14.07617 -14.06171 -14.05278 -14.04061 -10.03625 -10.02797 -10.02671 -9.99733 -9.99163 -9.97775 -9.97479 -9.97204 -9.97182 -9.96574 -9.96497 -9.96469 -9.93254 -9.91667 -9.91547 -9.91489 -9.91373 -9.91292 -9.91077 -7.92962 -7.74578 -5.94917 -5.94863 -5.94662 -5.76736 -5.76383 -5.75706 -1.01100 -1.00103 -0.98422 -0.97968 -0.96797 -0.91551 -0.88862 -0.88497 -0.84762 -0.79745 -0.78225 -0.76563 -0.74891 -0.74059 -0.73584 -0.71597 -0.70263 -0.69132 -0.66955 -0.63961 -0.62806 -0.61095 -0.59809 -0.59563 -0.56913 -0.55767 -0.54935 -0.53159 -0.52880 -0.51748 -0.50117 -0.49858 -0.48886 -0.48007 -0.46962 -0.46115 -0.45139 -0.44544 -0.43807 -0.43646 -0.42971 -0.42142 -0.41657 -0.41180 -0.40875 -0.40706 -0.40543 -0.40298 -0.39581 -0.39373 -0.39233 -0.38347 -0.38010 -0.37688 -0.37323 -0.36481 -0.36242 -0.35951 -0.35103 -0.33766 -0.33245 -0.32909 -0.32266 -0.31414 -0.29798 -0.28897 -0.28764 -0.28555 -0.27770 -0.27417 -0.26955 -0.26778 -0.26629 -0.24144 -0.23336 -0.23177 -0.22984 -0.22592 -0.22450 -0.21057</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="243">-0.15828 -0.13393 -0.09972 -0.09703 -0.08971 -0.07686 -0.06554 -0.05683 -0.05011 -0.04497 -0.02878 -0.02686 -0.01597 0.01459 0.03028 0.03992 0.04414 0.05068 0.06153 0.07378 0.08676 0.08746 0.09331 0.10112 0.10531 0.10808 0.11254 0.11472 0.11521 0.12453 0.12717 0.13075 0.13384 0.13738 0.14361 0.14738 0.15330 0.16327 0.16661 0.16915 0.17160 0.17511 0.17753 0.18456 0.18785 0.19400 0.20476 0.20860 0.22251 0.22758 0.22888 0.23581 0.24409 0.24670 0.25745 0.25875 0.26338 0.26620 0.26893 0.27279 0.27470 0.27530 0.27954 0.28373 0.28998 0.29111 0.29354 0.29728 0.30537 0.30842 0.30969 0.31612 0.31924 0.32365 0.32890 0.33175 0.33558 0.34191 0.34478 0.35384 0.35723 0.36058 0.36413 0.36852 0.36989 0.37441 0.37811 0.37943 0.38154 0.38848 0.39046 0.39517 0.40066 0.40574 0.40687 0.41038 0.42098 0.42729 0.43254 0.44134 0.45082 0.45946 0.46849 0.47250 0.47835 0.48447 0.49018 0.49438 0.49623 0.49860 0.50338 0.51705 0.51903 0.53106 0.53378 0.53682 0.54442 0.54765 0.55255 0.56398 0.56637 0.57750 0.58535 0.58613 0.59248 0.59754 0.59984 0.60380 0.60949 0.61336 0.61920 0.62426 0.63532 0.65868 0.66199 0.67265 0.68514 0.68750 0.69437 0.70228 0.70824 0.73018 0.73322 0.74690 0.75170 0.77521 0.77803 0.78784 0.79401 0.79784 0.80697 0.81526 0.83048 0.83548 0.84775 0.86090 0.87485 0.87713 0.88615 0.90123 0.91587 0.92187 0.92799 0.93964 0.95417 0.96476 0.96926 0.98692 0.99905 1.00670 1.01056 1.01774 1.03305 1.04603 1.04812 1.06192 1.06816 1.07662 1.09688 1.09882 1.11031 1.13528 1.15816 1.15878 1.17794 1.19301 1.22440 1.23655 1.23938 1.26655 1.30576 1.31873 1.34875 1.36851 1.38804 1.40672 1.41271 1.43469 1.44367 1.46796 1.48410 1.55904 1.62857 1.69951 5.02811 5.05265 5.07478 5.07675 5.12662 5.15910 7.30272 7.38135 22.23137 22.29420 22.35271 22.35442 22.42444 22.48054 22.49604 22.51769 22.53958 22.57144 22.57595 22.58333 22.61349 22.62436 22.64860 22.65561 22.68505 22.72419 22.77249 31.38030 31.39367 31.44441 31.48986 31.49496 31.53138 41.39736 41.42150 41.49519 41.53620 191.53844 191.63008</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="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">S S O O O O N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="49">1.036975 0.234547 -0.466591 -0.466111 -0.241745 -0.179728 -0.457978 -0.618675 -0.106086 -0.088392 -0.056480 -0.001949 -0.154201 -0.351399 0.327151 0.272574 0.153776 -0.214430 -0.209498 0.177097 -0.249105 -0.321029 -0.345464 0.216842 -0.379982 -0.843646 -0.233199 -0.243271 -0.762780 -0.004182 -0.399436 0.287242 0.295090 0.297816 0.397120 0.278747 0.274064 0.300470 0.232779 0.365017 0.246722 0.233360 0.231792 0.231161 0.230849 0.243658 0.294850 0.255270 0.280387</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">S S O O O O N N N N N N C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">1.036975 0.234547 -0.466591 -0.466111 -0.241745 -0.179728 -0.060858 -0.253658 -0.106086 -0.088392 -0.056480 -0.001949 -0.154201 -0.064157 0.327151 0.272574 0.153776 0.080660 0.088319 0.177097 0.029643 -0.046966 -0.044994 0.216842 -0.147203 -0.131771 -0.002038 -0.012422 0.030997 -0.004182 -0.119049</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">1.62051745e+00 1.99049734e+00 -4.98239833e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.53997363e+02 1.55512364e+00 3.18625179e+02 1.32219886e+01 1.15149317e+01 2.11801255e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-14.0298 -0.0011 0.0005 0.0013 1.3843 3.2427 4.2998 9.5513 14.6564</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="141">-13.9110 9.3758 14.6498 17.5443 23.5578 30.2015 34.5946 41.9253 46.6360 56.2890 73.5070 90.0939 97.2930 102.5387 123.8457 138.3465 147.0422 150.9873 181.7924 186.3262 188.2340 195.3029 204.8078 210.0758 222.2499 262.0682 281.1325 285.8924 301.6961 303.5543 339.7677 343.9965 375.5187 394.2080 398.9324 413.3388 419.9471 440.3028 447.0053 486.9754 498.7775 518.0009 523.7062 538.0560 539.7556 548.7626 562.6860 573.0210 578.6791 601.0335 614.4745 627.0576 638.9841 681.0425 705.2053 727.3707 728.9823 736.1383 738.3615 769.6581 783.1761 800.5020 812.1284 818.6661 827.5849 841.0280 847.5651 851.0522 871.8237 882.7078 933.2531 950.4651 957.8729 967.1308 972.3416 980.6693 983.5651 988.6494 994.0260 996.6818 1025.2735 1038.8122 1044.7244 1046.1976 1049.1807 1107.4699 1111.9808 1112.5290 1140.1631 1151.7824 1162.8983 1176.3985 1178.6077 1189.0853 1199.0203 1214.3698 1266.0505 1278.0307 1286.4110 1293.9100 1301.3504 1375.9658 1377.8175 1391.4518 1392.6011 1394.0808 1399.1575 1427.8163 1440.2262 1441.6809 1453.4003 1455.3495 1461.5923 1480.7094 1487.4991 1495.0178 1524.4317 1576.1213 1591.9902 1594.7502 1617.0850 1627.8750 1641.6355 2956.5667 2981.8351 3008.8116 3026.7888 3066.6725 3090.6410 3125.7566 3126.6849 3141.2066 3152.9144 3157.5507 3162.9234 3173.6157 3176.8898 3190.3846 3239.3746 3389.4803 3571.0559</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="141">7.1564 9.7803 6.6688 5.4578 6.9297 6.3491 6.1290 5.4110 5.6510 5.6545 6.7888 5.3407 6.2649 7.0352 1.9336 6.2515 4.6290 1.0473 6.4328 1.1459 4.1532 4.5111 10.6238 8.3970 6.5265 5.3868 3.2512 5.0920 5.5254 5.9349 9.0669 8.4450 5.2639 5.6199 7.3528 3.1958 4.3145 8.8586 2.9746 4.3489 4.6089 5.0068 6.3493 6.8810 4.5928 4.8514 5.3981 4.7385 10.8389 6.2230 6.8997 6.5951 6.6615 5.9460 5.1062 2.8443 4.2754 1.2210 6.7664 1.3058 4.7018 3.0704 1.4424 7.2102 10.5152 4.0061 3.2618 1.2988 1.8567 1.3036 4.1638 2.5428 1.3729 5.1565 14.7051 1.3968 1.6042 2.0399 2.2178 1.3139 1.8701 4.5817 1.5334 2.5138 2.1833 1.3058 3.2996 2.0524 2.0934 2.0737 1.7147 1.0969 1.2308 1.9650 2.0037 1.8775 1.7753 1.6316 1.2893 1.6419 1.5829 1.4189 3.7513 8.8726 3.4629 9.8503 1.2788 8.6874 1.8170 1.1681 1.1350 2.0708 1.7405 1.0476 1.5281 9.5356 1.8731 6.5610 7.3717 5.7595 5.2891 7.5785 8.3522 1.0400 1.0377 1.0828 1.0978 1.0949 1.0951 1.1013 1.0871 1.0905 1.0895 1.0893 1.0982 1.0958 1.0975 1.0955 1.0967 1.0763 1.0800</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="141">0.0008 0.0005 0.0008 0.0010 0.0023 0.0034 0.0043 0.0056 0.0072 0.0106 0.0216 0.0255 0.0349 0.0436 0.0175 0.0705 0.0590 0.0141 0.1253 0.0234 0.0867 0.1014 0.2626 0.2183 0.1899 0.2180 0.1514 0.2452 0.2963 0.3222 0.6167 0.5888 0.4373 0.5145 0.6894 0.3217 0.4483 1.0119 0.3502 0.6076 0.6756 0.7915 1.0260 1.1737 0.7883 0.8608 1.0070 0.9167 2.1385 1.3245 1.5349 1.5279 1.6025 1.6249 1.4962 0.8866 1.3386 0.3898 2.1734 0.4557 1.6991 1.1592 0.5605 2.8472 4.2432 1.6695 1.3806 0.5543 0.8315 0.5985 2.1367 1.3534 0.7422 2.8417 8.1914 0.7915 0.9143 1.1747 1.2911 0.7690 1.1582 2.9131 0.9861 1.6211 1.4160 0.9436 2.4038 1.4967 1.6034 1.6209 1.3663 0.8944 1.0074 1.6369 1.6972 1.6313 1.6765 1.5702 1.2571 1.6196 1.5794 1.5827 4.1958 10.1213 3.9568 11.2792 1.4750 10.4348 2.2205 1.4305 1.4126 2.5841 2.1906 1.3532 1.9921 12.5572 2.5647 9.6028 11.0078 8.6302 8.1488 11.8324 13.2619 5.3562 5.4359 5.7756 5.9259 6.0668 6.1633 6.3394 6.2615 6.3398 6.3809 6.3990 6.4728 6.5026 6.5263 6.5695 6.7805 7.2856 8.1145</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="141">12.6716 3.9034 2.0444 0.7414 0.5942 0.9113 0.9545 0.7282 1.7828 2.7245 2.7603 2.0517 1.8078 2.9245 57.2522 1.1912 22.2840 0.2523 11.8904 1.5769 2.0272 7.6985 4.3502 3.3019 6.9671 5.5055 8.6204 3.8937 14.4494 17.4621 8.0870 11.2330 17.1855 34.6784 22.4597 0.9157 13.6684 154.9024 7.8292 31.7095 34.2396 10.1350 5.3207 0.0444 7.6425 8.6620 120.2935 6.2122 2.5255 35.3585 6.2884 53.7288 3.8486 9.8388 2.0181 10.9743 35.1395 37.5090 30.1443 59.7093 2.7657 8.3698 62.6064 2.4096 137.2285 6.7250 18.0998 3.4047 43.8471 2.8637 34.5342 2.9748 3.4995 61.6877 79.1801 5.6677 3.0596 3.7294 0.7612 1.4876 25.9309 46.1373 9.1736 33.8410 14.0650 3.9540 15.6093 13.9236 164.9179 141.8491 28.6723 0.9073 0.3894 16.6954 4.2958 34.4701 11.3205 9.2043 4.8347 148.8089 7.6551 110.0610 23.3179 3.6925 28.3998 18.0101 7.2665 10.1623 16.0902 22.4528 25.4074 22.4828 119.4087 14.3462 63.1032 629.3920 342.4703 0.2601 2.3768 41.7403 10.4705 224.5386 104.3421 29.5968 5.7068 10.1794 18.5446 5.1454 17.2650 5.4673 4.6248 17.2799 3.0740 2.9130 34.2237 0.0202 1.4886 5.5987 4.6787 126.3640 66.7763</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="49">16 16 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H18N6O4S2/c1-12-5-3-4-6-16(12)21-18(27)17(13(2)26)23-22-14-7-9-15(10-8-14)31(28,29)25-19-24-20-11-30-19/h3-11,17,21,25H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,29,28,27,25,23,21,22,18,19,31,16,24,20,13,15,14,17,30,12,7,10,9,11,8,6,5,3,4,2,1/E:(7,8)(9,10)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.2,22.2,23.2,24.2,26.1,27.1,28.1,29.1/rA:49SSO1O1O1O1NNN2N2N2N2C3CC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;;s9;;s11;s1;s9;s7;s15;s5s7s14;s13;s13;s10;s18s20;s19s20;s15;s6s14;s16;s16;s23;s25s27;s24;s2s8s11;s2s12;s14;s18;s19;s7;s21;s22;s23;s25;s8;s26;s26;s26;s27;s28;s29;s29;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
