<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278587</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-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="O"
                        id="a1"
                        x3="5.1413"
                        y3="2.78635"
                        z3="-2.50307"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.32768"
                        y3="0.77769"
                        z3="-3.07852"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.55797"
                        y3="2.36803"
                        z3="1.41746"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.89272"
                        y3="-3.21552"
                        z3="-1.3886"/>
                  <atom elementType="O"
                        id="a5"
                        x3="8.29483"
                        y3="-1.47212"
                        z3="-1.33584"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-6.65875"
                        y3="1.0862"
                        z3="1.94605"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.66268"
                        y3="0.74593"
                        z3="-0.18009"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.72782"
                        y3="-0.92095"
                        z3="2.91032"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.36929"
                        y3="-0.42469"
                        z3="0.9180"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-4.36669"
                        y3="-0.56116"
                        z3="1.3900"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-5.56287"
                        y3="0.43202"
                        z3="-1.96074"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-3.68728"
                        y3="-0.89442"
                        z3="-1.34314"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-7.03525"
                        y3="1.39475"
                        z3="-0.28981"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-7.3507"
                        y3="1.90706"
                        z3="-2.57895"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.93866"
                        y3="1.24553"
                        z3="-0.71522"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.10323"
                        y3="0.26007"
                        z3="-0.51438"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.86643"
                        y3="-1.11617"
                        z3="-1.13811"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.74124"
                        y3="1.51133"
                        z3="-2.21253"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.05965"
                        y3="1.37214"
                        z3="0.91444"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.77661"
                        y3="0.77471"
                        z3="1.41465"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.47682"
                        y3="-1.9244"
                        z3="2.11943"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.58878"
                        y3="-0.30728"
                        z3="2.35775"/>
                  <atom elementType="C"
                        id="a23"
                        x3="7.15431"
                        y3="-1.86603"
                        z3="-1.28689"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.29709"
                        y3="-1.29649"
                        z3="1.01244"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.04477"
                        y3="1.47838"
                        z3="2.39321"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.14746"
                        y3="0.93805"
                        z3="2.86199"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.22113"
                        y3="-0.95279"
                        z3="1.37401"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.11307"
                        y3="0.02125"
                        z3="0.42545"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.77761"
                        y3="-0.15019"
                        z3="-0.95263"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-2.95515"
                        y3="-1.45697"
                        z3="-0.36283"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-6.30936"
                        y3="0.86539"
                        z3="0.82023"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-6.67798"
                        y3="1.23254"
                        z3="-1.54878"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.19536"
                        y3="2.22635"
                        z3="-0.19737"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.29131"
                        y3="0.15146"
                        z3="0.57647"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.03725"
                        y3="0.7094"
                        z3="-0.92538"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.14368"
                        y3="-1.71265"
                        z3="-0.53673"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.38644"
                        y3="-1.02891"
                        z3="-2.14716"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.27864"
                        y3="-0.10902"
                        z3="-0.58766"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.15771"
                        y3="-2.4629"
                        z3="2.83032"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.78176"
                        y3="-2.69549"
                        z3="1.71532"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.35198"
                        y3="-0.29635"
                        z3="3.43662"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.42254"
                        y3="2.43634"
                        z3="2.76649"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.7283"
                        y3="1.46907"
                        z3="3.6159"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.0600"
                        y3="-1.92661"
                        z3="0.96171"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.08017"
                        y3="-2.04258"
                        z3="-0.67875"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.25198"
                        y3="0.36404"
                        z3="-2.93287"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.0433"
                        y3="3.01867"
                        z3="-3.46764"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.71655"
                        y3="-3.75886"
                        z3="-1.51114"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.45518"
                        y3="1.44755"
                        z3="-3.4733"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-8.18261"
                        y3="2.42386"
                        z3="-2.28762"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a48" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a41" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a46" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a50" order="S"/>
                  <bond atomRefs2="a14 a49" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
               </bondArray>
               <formula concise="C18H18N8O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">424.2425999999997</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/C18H18N8O6/c19-18-25-14-13(16(30)26-18)23-9(7-22-14)6-20-8-1-2-10(21-5-8)15(29)24-11(17(31)32)3-4-12(27)28/h1-2,5,7,11,20,24-25,27,31H,3-4,6,19H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,16,17,27,21,30,22,24,20,15,23,28,29,19,31,18,32,14,8,9,12,10,7,11,13,4,5,3,6,1,2/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2,26.2,28.1,29.1,30.1,32.1/rA:50OO1O1OO1O1NNN2N2NN2N2NCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s7;s15;s16;s1s2s15;s3s7;s9s19;s8;s8;s4s5s17;s10s21;s20;s22s25;s9s22;s10;s11s12s28;s12s24;s6s13s28;s11s13s14;s15;s16;s16;s17;s17;s7;s21;s21;s8;s25;s26;s27;s30;s11;s1;s4;s14;s14;/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-15719.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=000278587.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">000278587</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">16 16 16 16 16 16 14 14 14 14 14 14 14 14 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="50">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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="50">0 0 0 0 0 0 2 2 2 2 2 2 2 2 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="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="52">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 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 20 21 21 21 22 22 24 25 25 26 27 28 28 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">18 47 18 19 23 48 23 31 15 19 38 21 22 41 20 27 24 28 29 32 46 29 30 31 32 32 49 50 16 18 33 17 34 35 23 36 37 20 25 24 39 40 26 27 30 26 42 43 44 29 31 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.3675 0.997 1.208 1.2219 1.3784 0.9944 1.2076 1.1993 1.4711 1.3978 1.022 1.481 1.4069 1.028 1.3606 1.3436 1.3518 1.3515 1.4042 1.4332 1.0229 1.3767 1.3467 1.428 1.3187 1.4031 1.0109 1.0218 1.5387 1.5335 1.1385 1.5294 1.1123 1.115 1.4977 1.1135 1.1208 1.5011 1.4101 1.5141 1.122 1.114 1.4142 1.4284 1.4262 1.3904 1.0953 1.0898 1.0942 1.4286 1.5164 1.0992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">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 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">18 23 15 15 19 21 21 22 20 24 29 29 32 29 31 32 32 49 7 7 7 16 16 18 15 15 15 17 17 34 16 16 16 23 23 36 1 1 2 3 3 7 9 9 19 8 8 8 24 24 39 8 8 26 4 4 5 10 10 21 20 20 26 22 22 25 9 9 22 10 10 29 11 11 12 12 12 24 6 6 13 11 11 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 4 7 7 7 8 8 8 9 10 11 11 11 12 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">47 48 19 38 38 22 41 41 27 28 32 46 46 30 32 49 50 50 16 18 33 18 33 33 17 34 35 34 35 35 23 36 37 36 37 37 2 15 15 7 20 20 19 25 25 24 39 40 39 40 40 26 27 27 5 17 17 21 30 30 26 42 42 25 43 43 22 44 44 29 31 31 12 28 28 24 45 45 13 28 28 13 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">113.207 112.7552 120.4579 117.7072 121.6631 119.6856 112.2115 115.3171 118.5839 118.1674 117.4079 118.9969 123.1466 116.7388 123.9724 118.7238 115.0975 113.4532 113.0469 107.601 108.8265 109.6262 108.7679 108.8951 113.9465 108.5734 109.1351 109.7722 109.9989 105.0234 110.9718 111.2401 111.3094 110.0971 108.5303 104.4757 120.9366 109.3532 129.7019 120.7663 122.3951 116.8322 119.0186 122.5386 118.4407 112.5465 107.0812 110.3134 109.4809 111.0911 106.0368 119.7837 122.1691 117.8122 119.7092 109.5315 130.7564 116.7467 121.349 121.9009 119.0186 119.6009 121.3804 119.3144 120.6249 120.0591 122.7286 116.1983 121.0643 120.4659 119.324 120.2095 117.6062 120.7594 121.6326 121.6419 116.4923 121.8656 120.888 125.219 113.8902 123.6374 115.4996 120.7914</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="120">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">47 47 48 48 19 19 19 38 38 38 15 15 38 38 22 22 22 41 41 41 21 21 41 41 27 27 20 20 28 28 24 24 32 32 46 46 29 29 46 46 30 30 29 29 32 32 31 31 49 49 50 50 7 7 7 18 18 18 33 33 33 7 7 16 16 33 33 15 15 15 34 34 34 35 35 35 16 16 36 36 37 37 3 3 7 7 9 9 19 19 8 8 39 39 40 40 8 8 27 27 8 8 26 26 10 10 21 21 20 20 42 42 10 10 31 31 10 10 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">18 18 23 23 15 15 15 15 15 15 19 19 19 19 21 21 21 21 21 21 22 22 22 22 20 20 27 27 24 24 28 28 29 29 29 29 32 32 32 32 29 29 30 30 31 31 32 32 32 32 32 32 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 20 20 20 20 25 25 25 25 24 24 24 24 24 24 26 26 26 26 27 27 27 27 30 30 30 30 26 26 26 26 29 29 29 29 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">2 15 5 17 16 18 33 16 18 33 3 20 3 20 24 39 40 24 39 40 26 27 26 27 19 25 22 44 21 30 29 31 12 28 12 28 13 14 13 14 11 28 24 45 6 28 11 14 11 13 11 13 17 34 35 17 34 35 17 34 35 1 2 1 2 1 2 23 36 37 23 36 37 23 36 37 4 5 4 5 4 5 9 25 9 25 26 42 26 42 10 30 10 30 10 30 25 43 25 43 9 44 9 44 12 45 12 45 22 43 22 43 11 12 11 12 6 13 6 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">0.5288 179.5779 -0.8024 178.6478 113.2243 -125.5836 -7.7369 -62.0911 59.1011 176.9477 2.3573 -178.542 177.4841 -3.4152 -74.1358 165.5112 50.5556 65.7226 -54.6304 -169.586 157.9574 -27.7366 19.2766 -166.4173 179.8538 0.3873 0.0086 -178.9235 179.4883 0.1461 0.4512 -179.2874 -178.5282 1.9488 -5.9687 174.5084 -3.3092 173.6313 -175.5347 1.4058 -179.2851 0.2334 0.37 -179.4516 177.363 -3.2222 4.1387 -172.6465 36.6936 -146.2715 175.9685 -6.9966 57.6148 -65.0491 -179.0052 -62.4247 174.9115 60.9553 178.6093 55.9454 -58.0108 127.4988 -53.5612 -109.191 69.749 9.6966 -171.3634 162.3551 -74.7029 41.368 -75.6395 47.3025 163.3734 39.4453 162.3873 -81.5418 158.8607 -21.7697 35.2615 -145.3689 -78.5277 100.8419 -171.8581 7.6305 9.0571 -171.4544 -0.729 179.4056 179.8016 -0.0638 -69.405 109.9334 49.5556 -131.106 166.3317 -14.33 174.2637 -5.2695 -0.2878 -179.821 -174.4679 4.4135 -0.0548 178.8267 -0.5877 179.2243 -179.8958 -0.0838 0.6579 -179.8062 -179.4792 0.0567 178.8347 -0.6688 -1.4291 179.0674 0.9853 -178.3999 -178.7539 1.8609</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">266</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</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">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 26106 NPrTT= 136186 LenC2= 17989 LenP2D= 53854.</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= 356 RedAO= T EigKep= 9.94D-04 NBF= 356</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356</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 28 out of a maximum of 266</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="144">0.00036 0.00071 0.00208 0.00288 0.00318 0.00376 0.00459 0.00617 0.00783 0.01003 0.01084 0.01234 0.01302 0.01391 0.01443 0.01567 0.01582 0.01622 0.01671 0.01765 0.01823 0.01863 0.01972 0.01988 0.02016 0.02019 0.02034 0.02101 0.02141 0.02189 0.02234 0.02437 0.02504 0.02861 0.02976 0.03534 0.03618 0.04025 0.04411 0.04486 0.04832 0.04865 0.05066 0.05232 0.05549 0.05642 0.06419 0.06675 0.08513 0.09617 0.09970 0.12174 0.13113 0.13234 0.14381 0.15240 0.15793 0.15990 0.15999 0.16001 0.16006 0.16012 0.16015 0.16045 0.16101 0.17440 0.18168 0.20746 0.21925 0.22103 0.22348 0.22599 0.22914 0.23126 0.23377 0.23507 0.23792 0.24650 0.24758 0.24894 0.24976 0.24998 0.25003 0.25010 0.25025 0.25055 0.25062 0.25138 0.25317 0.25473 0.25883 0.26830 0.28893 0.29755 0.29980 0.30300 0.30345 0.30999 0.31377 0.31547 0.32085 0.32186 0.32313 0.32385 0.32525 0.32665 0.33771 0.34195 0.34217 0.34393 0.34842 0.36713 0.38426 0.39313 0.39454 0.39846 0.40976 0.42109 0.43038 0.43209 0.43672 0.43901 0.44048 0.44114 0.44261 0.45537 0.45861 0.46030 0.47202 0.47731 0.48188 0.48621 0.49557 0.49977 0.51694 0.52107 0.53672 0.55109 0.55381 0.59288 0.86165 0.97306 1.00758 1.03042</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.13760928D-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">0.00161166 0.00000075</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000040 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="256">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 R52 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 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
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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">0.000040 0.000005 0.006059 0.001612</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">-3.285068e-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="52">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 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 20 21 21 21 22 22 24 25 25 26 27 28 28 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">18 47 18 19 23 48 23 31 15 19 38 21 22 41 20 27 24 28 29 32 46 29 30 31 32 32 49 50 16 18 33 17 34 35 23 36 37 20 25 24 39 40 26 27 30 26 42 43 44 29 31 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.3955 0.9955 1.2514 1.2757 1.4061 0.9959 1.2498 1.2581 1.4604 1.3796 1.0287 1.4674 1.3918 1.0225 1.368 1.3538 1.3665 1.3594 1.394 1.403 1.0242 1.3617 1.3625 1.4168 1.3286 1.3756 1.0167 1.0181 1.5624 1.5236 1.108 1.5381 1.1031 1.1037 1.5149 1.1076 1.1075 1.5005 1.4168 1.5267 1.1053 1.1029 1.4302 1.4329 1.4205 1.4016 1.0936 1.0964 1.095 1.4325 1.5153 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="84">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 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">18 23 15 15 19 21 21 22 20 24 29 29 32 29 31 32 32 49 7 7 7 16 16 18 15 15 15 17 17 34 16 16 16 23 23 36 1 1 2 3 3 7 9 9 19 8 8 8 24 24 39 8 8 26 4 4 5 10 10 21 20 20 26 22 22 25 9 9 22 10 10 29 11 11 12 12 12 24 6 6 13 11 11 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 4 7 7 7 8 8 8 9 10 11 11 11 12 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">47 48 19 38 38 22 41 41 27 28 32 46 46 30 32 49 50 50 16 18 33 18 33 33 17 34 35 34 35 35 23 36 37 36 37 37 2 15 15 7 20 20 19 25 25 24 39 40 39 40 40 26 27 27 5 17 17 21 30 30 26 42 42 25 43 43 22 44 44 29 31 31 12 28 28 24 45 45 13 28 28 13 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">109.5203 108.9565 121.1552 120.8071 117.7679 124.6932 114.6676 116.8441 119.0471 118.22 119.4466 117.0042 123.5484 115.7925 121.7072 123.8903 116.1852 119.9176 113.1386 108.4001 108.9417 111.3512 106.3207 108.5673 112.6591 107.0048 108.7057 110.2416 110.64 107.3859 112.3693 110.5922 112.2152 107.9081 107.6793 105.7569 122.5406 111.1812 126.2682 123.2222 122.6876 114.0902 117.5744 121.9067 120.5176 112.4679 107.6054 110.3013 108.3162 110.9318 106.9883 119.9962 123.1359 116.8495 121.7528 110.8342 127.413 115.3326 120.9908 123.6752 119.1899 118.6155 122.1945 119.7824 119.7392 120.4784 123.2164 115.6368 121.1467 119.5241 120.7712 119.7047 117.5598 119.157 123.2832 122.1875 116.3548 121.4569 122.0979 122.2208 115.6813 124.2999 116.611 119.0891</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="119">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="119">47 47 48 48 19 19 19 38 38 38 15 15 38 38 22 22 22 41 41 41 21 21 41 41 27 27 20 20 28 28 24 24 32 32 46 46 29 29 46 46 30 30 29 29 32 32 31 31 49 49 50 50 7 7 7 18 18 18 33 33 33 7 7 16 16 33 33 15 15 15 34 34 34 35 35 35 16 16 36 36 37 37 3 3 7 7 9 9 19 19 8 8 39 39 40 40 8 8 27 27 8 8 26 26 10 10 21 21 20 20 42 42 10 10 31 31 10 10 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="119">1 1 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="119">18 18 23 23 15 15 15 15 15 15 19 19 19 19 21 21 21 21 21 21 22 22 22 22 20 20 27 27 24 24 28 28 29 29 29 29 32 32 32 32 29 29 30 30 31 31 32 32 32 32 32 32 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 20 20 20 20 25 25 25 25 24 24 24 24 24 24 26 26 26 26 27 27 27 27 30 30 30 30 26 26 26 26 29 29 29 29 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="119">2 15 5 17 16 18 33 16 18 33 3 20 3 20 24 39 40 24 39 40 26 27 26 27 19 25 22 44 21 30 29 31 12 28 12 28 13 14 13 14 11 28 24 45 6 28 11 14 11 13 11 13 17 34 35 17 34 35 17 34 35 1 2 1 2 1 2 23 36 37 23 36 37 23 36 37 4 5 4 5 4 5 9 25 9 25 26 42 26 42 10 30 10 30 10 30 25 43 25 43 9 44 9 44 12 45 12 45 22 43 22 43 11 12 11 12 6 13 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="119">0.3634 179.2768 0.5586 -179.3767 78.0775 -157.9067 -39.9405 -108.0218 15.9939 133.9602 -1.8728 178.0585 -175.9529 3.9784 -83.3673 157.4225 41.0487 73.8956 -45.3147 -161.6884 170.2994 -11.3103 13.4815 -168.1283 -179.8797 -0.2848 -0.5303 179.4718 179.2552 -0.3312 -0.0347 179.9417 -179.8673 0.049 -0.1862 179.7301 -0.4135 179.6548 179.9275 -0.0042 179.6632 -0.2494 -0.1298 -179.8161 -179.7729 0.295 0.2189 -179.851 -0.8146 179.25 -179.8519 0.2127 60.0435 -61.2708 -176.9569 -62.3418 176.344 60.6579 179.5783 58.2641 -57.422 171.8519 -9.2843 -63.0704 115.7934 53.6475 -127.4887 -175.5895 -54.9368 62.8898 -56.1359 64.5168 -177.6567 62.4984 -176.8489 -59.0224 -176.8402 3.229 60.9724 -118.9583 -52.764 127.3052 179.2853 -0.3155 -0.6465 179.7527 0.552 -179.3613 -179.8648 0.2219 -55.0438 124.5302 63.7508 -116.6752 -179.1113 0.4627 177.7679 -2.1982 -0.7213 179.3127 -177.4111 2.5867 1.0263 -178.9759 0.4335 -179.896 -179.1173 0.5532 -0.0144 179.9514 179.8956 -0.1386 -179.5673 0.3439 0.456 -179.6327 -0.5322 179.3999 179.4442</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="119">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.141302"
                                 y3="2.78635"
                                 z3="-2.503074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.327676"
                                 y3="0.777689"
                                 z3="-3.078522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.557967"
                                 y3="2.368035"
                                 z3="1.417463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.892718"
                                 y3="-3.215524"
                                 z3="-1.388601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="8.294828"
                                 y3="-1.472123"
                                 z3="-1.335841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.658748"
                                 y3="1.086197"
                                 z3="1.946052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.662681"
                                 y3="0.745932"
                                 z3="-0.180087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.727824"
                                 y3="-0.920954"
                                 z3="2.910324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.369294"
                                 y3="-0.42469"
                                 z3="0.917995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-4.366687"
                                 y3="-0.56116"
                                 z3="1.389995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-5.562869"
                                 y3="0.432023"
                                 z3="-1.960741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-3.687275"
                                 y3="-0.894422"
                                 z3="-1.343136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-7.035249"
                                 y3="1.394754"
                                 z3="-0.289812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-7.350696"
                                 y3="1.907056"
                                 z3="-2.578948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.938656"
                                 y3="1.245526"
                                 z3="-0.715216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.103229"
                                 y3="0.260065"
                                 z3="-0.514383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.866432"
                                 y3="-1.11617"
                                 z3="-1.138109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.741237"
                                 y3="1.511326"
                                 z3="-2.21253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.059653"
                                 y3="1.372136"
                                 z3="0.914442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.776611"
                                 y3="0.774705"
                                 z3="1.414649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.476821"
                                 y3="-1.924397"
                                 z3="2.119429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.588784"
                                 y3="-0.307275"
                                 z3="2.357747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.154308"
                                 y3="-1.866031"
                                 z3="-1.286894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.29709"
                                 y3="-1.296487"
                                 z3="1.01244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.044771"
                                 y3="1.478379"
                                 z3="2.393206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.14746"
                                 y3="0.938048"
                                 z3="2.861994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.221126"
                                 y3="-0.952791"
                                 z3="1.374008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.113067"
                                 y3="0.02125"
                                 z3="0.425445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.777607"
                                 y3="-0.150188"
                                 z3="-0.952625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-2.955147"
                                 y3="-1.456971"
                                 z3="-0.362828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.309361"
                                 y3="0.865393"
                                 z3="0.820228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.67798"
                                 y3="1.23254"
                                 z3="-1.548777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.195364"
                                 y3="2.226354"
                                 z3="-0.197367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.291305"
                                 y3="0.151456"
                                 z3="0.576465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.037249"
                                 y3="0.709398"
                                 z3="-0.925377">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.143678"
                                 y3="-1.712649"
                                 z3="-0.536731">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.386442"
                                 y3="-1.028908"
                                 z3="-2.14716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.278639"
                                 y3="-0.109021"
                                 z3="-0.587661">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.157712"
                                 y3="-2.462899"
                                 z3="2.83032">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.78176"
                                 y3="-2.695488"
                                 z3="1.715321">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.351978"
                                 y3="-0.296345"
                                 z3="3.436622">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.422535"
                                 y3="2.436343"
                                 z3="2.766492">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.728302"
                                 y3="1.469074"
                                 z3="3.615895">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.060001"
                                 y3="-1.92661"
                                 z3="0.961712">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.080166"
                                 y3="-2.042576"
                                 z3="-0.678751">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.251984"
                                 y3="0.364035"
                                 z3="-2.932868">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.043304"
                                 y3="3.018668"
                                 z3="-3.467644">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.716548"
                                 y3="-3.758861"
                                 z3="-1.511138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.45518"
                                 y3="1.447549"
                                 z3="-3.473304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-8.182606"
                                 y3="2.423859"
                                 z3="-2.28762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a48" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a41" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a46" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a50" order="S"/>
                           <bond atomRefs2="a14 a49" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                        </bondArray>
                        <formula concise="C18H18N8O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">424.2425999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H18N8O6/c19-18-25-14-13(16(30)26-18)23-9(7-22-14)6-20-8-1-2-10(21-5-8)15(29)24-11(17(31)32)3-4-12(27)28/h1-2,5,7,11,20,24-25,27,31H,3-4,6,19H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,16,17,27,21,30,22,24,20,15,23,28,29,19,31,18,32,14,8,9,12,10,7,11,13,4,5,3,6,1,2/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2,26.2,28.1,29.1,30.1,32.1/rA:50OO1O1OO1O1NNN2N2NN2N2NCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s7;s15;s16;s1s2s15;s3s7;s9s19;s8;s8;s4s5s17;s10s21;s20;s22s25;s9s22;s10;s11s12s28;s12s24;s6s13s28;s11s13s14;s15;s16;s16;s17;s17;s7;s21;s21;s8;s25;s26;s27;s30;s11;s1;s4;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2336147 0.0435890 0.0419168</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.770043"
                                 y3="1.382386"
                                 z3="-4.338606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.42466"
                                 y3="-2.993024"
                                 z3="0.437306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.909793"
                                 y3="2.203709"
                                 z3="-2.817968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-8.503318"
                                 y3="2.933449"
                                 z3="-1.32866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a48" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a41" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a46" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a50" order="S"/>
                           <bond atomRefs2="a14 a49" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                        </bondArray>
                        <formula concise="C18H18N8O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">424.2425999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H18N8O6/c19-18-25-14-13(16(30)26-18)23-9(7-22-14)6-20-8-1-2-10(21-5-8)15(29)24-11(17(31)32)3-4-12(27)28/h1-2,5,7,11,20,24-25,27,31H,3-4,6,19H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,16,17,27,21,30,22,24,20,15,23,28,29,19,31,18,32,14,8,9,12,10,7,11,13,4,5,3,6,1,2/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2,26.2,28.1,29.1,30.1,32.1/rA:50OO1O1OO1O1NNN2N2NN2N2NCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s7;s15;s16;s1s2s15;s3s7;s9s19;s8;s8;s4s5s17;s10s21;s20;s22s25;s9s22;s10;s11s12s28;s12s24;s6s13s28;s11s13s14;s15;s16;s16;s17;s17;s7;s21;s21;s8;s25;s26;s27;s30;s11;s1;s4;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 2.322154 0.000000 5.118531 4.943381 0.000000 5.716932 5.664928 6.343028 0.000000 5.331133 5.995647 5.374975 2.321362 0.000000 13.330834 11.680658 10.030974 14.572639 14.712974 0.000000 3.657516 2.757441 2.336467 5.297388 5.077029 10.263764 0.000000 9.841748 8.078239 6.490569 9.692231 10.120009 5.186830 6.361566 0.000000 6.128947 4.471325 3.632460 6.728025 7.018396 7.966065 2.697357 3.727493 0.000000 11.341513 9.456387 8.495507 12.178641 12.623653 2.883499 8.235965 2.930105 5.704589 0.000000 12.106554 10.234400 10.404491 14.253638 14.708492 4.122322 9.808354 6.306996 7.771974 3.673933 0.000000 10.664649 8.597510 9.140947 12.241173 12.922479 4.882001 8.233523 4.778125 6.027736 2.849997 2.356612 0.000000 13.365479 11.665879 10.825073 15.323852 15.540807 2.341877 10.735845 6.502966 8.619903 3.735857 2.415492 4.198546 0.000000 13.795810 12.104419 12.020250 16.367717 16.649180 4.673120 11.658428 8.272441 9.792927 5.515871 2.364266 4.720404 2.331249 0.000000 2.409421 2.478570 2.840177 4.985912 4.440347 11.589154 1.460372 7.819657 4.151841 9.633235 10.982282 9.476836 11.962220 12.752482 0.000000 2.972942 3.526744 3.319508 3.774230 2.892489 12.685373 2.523314 8.561598 5.020326 10.678655 12.322683 10.708825 13.238975 14.153773 1.562429 0.000000 3.664141 3.642075 4.314925 2.405656 2.481455 12.985491 3.059593 8.485829 5.056573 10.741674 12.533151 10.705662 13.579507 14.521193 2.580444 1.538128 0.000000 1.395527 1.251443 4.269734 5.321057 5.196060 12.104442 2.420470 8.476421 4.761906 10.026379 10.968038 9.428566 12.216249 12.756034 1.523592 2.548710 3.082352 0.000000 4.814583 4.098147 1.275674 5.986793 5.493751 9.504613 1.379592 5.694305 2.454306 7.694478 9.571198 8.135286 10.200038 11.335344 2.473988 3.245093 3.919966 3.700822 0.000000 6.037558 4.843912 2.438545 6.719752 6.564703 8.193077 2.417607 4.194227 1.368040 6.287630 8.462660 6.966561 9.016702 10.306563 3.795999 4.570247 4.918685 4.782564 1.500536 0.000000 10.336561 8.360999 7.579596 10.224059 10.918619 5.152486 7.068052 1.467393 4.372600 2.446090 5.631101 3.851062 6.163284 7.758405 8.516512 9.323667 9.106906 8.951496 6.636303 5.174503 0.000000 8.537504 6.889574 5.120774 8.612316 8.893989 6.006694 5.009183 1.391793 2.451771 3.847575 6.789181 5.219589 7.138277 8.751380 6.461471 7.218577 7.239771 7.189145 4.303204 2.802969 2.532828 0.000000 4.827578 5.107207 5.227700 1.406078 1.249818 14.106842 4.432063 9.426169 6.249472 11.872614 13.882287 12.009663 14.848973 15.894210 3.930527 2.536601 1.514905 4.499606 5.054278 6.012608 10.100626 8.229314 0.000000 10.541551 8.532490 8.070800 11.167729 11.797406 4.246980 7.495545 2.489242 4.901385 1.366493 4.105512 2.436461 4.820692 6.264931 8.900951 9.908923 9.827755 9.195192 7.123973 5.723396 1.526692 3.318094 10.961818 0.000000 7.297091 6.237093 2.912643 7.711855 7.386928 7.462460 3.727721 3.718575 2.434692 5.888293 8.405797 7.121714 8.579582 10.113332 4.998476 5.644227 6.062976 6.106312 2.533392 1.416802 4.979374 2.449733 6.986412 5.583619 0.000000 8.453073 7.133975 4.311693 8.600373 8.517527 6.334907 4.847566 2.443908 2.824148 4.720298 7.607779 6.329323 7.642578 9.350927 6.215789 6.888192 7.131148 7.188856 3.811140 2.430809 3.819841 1.430155 8.035960 4.503544 1.401615 0.000000 7.414995 5.603945 4.777733 7.691627 8.156394 6.946983 4.050300 2.484054 1.353783 4.517545 6.917147 5.083524 7.708426 9.018693 5.502289 6.334849 6.249478 6.034383 3.703541 2.345780 3.019595 1.432889 7.360432 3.651749 2.774245 2.439180 0.000000 11.771340 9.908545 9.194110 13.132864 13.530193 2.431473 8.899715 4.209140 6.532321 1.359379 2.437406 2.459074 2.482818 4.156677 10.229776 11.399749 11.557565 10.513812 8.415743 7.104305 3.705830 4.944846 12.773010 2.339223 6.766246 5.722580 5.468063 0.000000 11.430029 9.486245 9.481808 13.138740 13.649659 3.703558 8.877465 4.964505 6.652795 2.412307 1.393960 1.361654 2.839405 3.645019 10.136046 11.393322 11.518485 10.211967 8.601424 7.394482 4.237827 5.517862 12.814868 2.711794 7.318628 6.436459 5.687018 1.432506 0.000000 10.190818 8.074612 8.421426 11.211217 11.966510 5.068849 7.501854 3.649643 5.097993 2.425724 3.580686 1.362518 4.997069 5.922296 8.824529 9.933376 9.817065 8.882052 7.370998 6.109333 2.598781 4.153624 11.045109 1.420515 6.264379 5.402903 4.012605 2.740793 2.307611 0.000000 12.821702 11.089666 9.958638 14.341884 14.579505 1.258097 9.938666 5.209299 7.667014 2.500391 2.864274 3.822736 1.416792 3.648912 11.239728 12.422863 12.699126 11.606881 9.325064 8.046600 4.943530 5.951732 13.900634 3.743438 7.517917 6.467434 6.664006 1.515347 2.549449 4.254825 0.000000 13.035502 11.279118 11.000779 15.265040 15.577734 3.545611 10.661350 6.918836 8.642998 4.141120 1.403005 3.641936 1.328634 1.375617 11.832809 13.176997 13.488134 11.921453 10.286961 9.172581 6.409732 7.456583 14.821149 4.933579 8.935456 8.096466 7.790029 2.781771 2.415465 4.723064 2.398178 0.000000 2.616030 3.202890 2.600649 5.871504 4.958317 11.612193 2.100218 8.199129 4.665973 9.882581 11.110614 9.802277 11.960558 12.728990 1.108026 2.154506 3.499579 2.150384 2.648575 4.075310 8.990523 6.818724 4.686557 9.280384 5.099070 6.397019 6.002722 10.400075 10.343455 9.244812 11.294820 11.863481 0.000000 3.931577 4.436571 2.724996 4.086355 2.785938 12.457754 2.756875 8.339132 5.024576 10.583578 12.454199 10.900834 13.178251 14.242022 2.160081 1.103051 2.180954 3.473633 2.983359 4.317952 9.245482 6.990291 2.765745 9.905066 5.173584 6.469196 6.300409 11.358484 11.488120 10.083106 12.302290 13.226025 2.426425 0.000000 2.650928 3.910815 4.092187 4.094738 2.911753 13.627865 3.449862 9.630236 6.052534 11.674225 13.159519 11.604071 14.105753 14.930961 2.183006 1.103728 2.186526 2.785511 4.188924 5.583929 10.384976 8.276909 2.821643 10.917829 6.630789 7.912728 7.382908 12.342160 12.288927 10.888644 13.343694 14.007345 2.447345 1.778344 0.000000 4.311302 3.695429 4.070380 2.653737 3.153810 12.124860 2.704500 7.484620 4.191938 9.814186 11.770803 9.876440 12.791956 13.818050 2.799133 2.188816 1.107575 3.404621 3.453372 4.176663 8.083329 6.284451 2.133898 8.874033 5.317538 6.267664 5.299064 10.689531 10.695297 8.917393 11.857954 12.734385 3.796565 2.560399 3.106068 0.000000 3.266495 3.154950 5.121123 2.586688 3.191164 13.385724 3.476606 8.945507 5.440969 11.043552 12.596579 10.726072 13.819679 14.610919 2.886180 2.209163 1.107467 2.798680 4.583888 5.524160 9.416202 7.736731 2.130827 10.054460 6.781845 7.787921 6.605061 11.798791 11.628191 9.890680 13.003307 13.624109 3.869004 3.116262 2.555614 1.766180 0.000000 3.930484 2.386552 3.232258 5.432316 5.629670 9.937019 1.028695 5.955863 2.234254 7.726445 9.211816 7.505967 10.310459 11.163270 2.174783 3.224361 3.366417 2.550810 2.069747 2.514902 6.477487 4.680926 4.799089 6.870452 3.929112 4.818076 3.514303 8.384146 8.260518 6.755490 9.525535 10.157893 2.944901 3.619043 4.139560 2.828083 3.550164 0.000000 11.366669 9.389646 8.473225 10.901317 11.656368 5.172395 8.052769 2.087127 5.359958 2.743265 6.065271 4.440741 6.385635 8.096756 9.505666 10.231487 9.947825 9.976323 7.576331 6.099129 1.105316 3.372566 10.852724 2.147819 5.778473 4.522616 4.011700 4.022953 4.700745 3.270618 5.112511 6.741108 9.996535 10.109384 11.309023 8.893870 10.281887 7.479561 0.000000 9.815556 7.754577 7.479208 9.486780 10.366514 6.184974 6.673777 2.119575 4.038323 3.377537 6.141368 4.071988 6.995794 8.389550 8.092985 8.846796 8.484627 8.423373 6.427923 5.044871 1.102884 2.752360 9.469589 2.179498 5.122338 4.157120 2.740406 4.513094 4.765225 2.712637 5.864379 7.083274 8.682063 8.860971 9.905633 7.445509 8.713272 5.983338 1.774942 0.000000 10.579136 8.914407 6.882168 10.453534 10.742726 4.592785 7.048606 1.022511 4.512627 2.839266 6.394622 5.187248 6.205320 8.165892 8.490500 9.218892 9.233763 9.238414 6.234618 4.749612 2.109783 2.065885 10.130666 2.874887 3.992911 2.601157 3.371517 4.105272 5.111122 4.203522 4.842538 6.807276 8.777439 8.904508 10.277910 8.252961 9.760887 6.742389 2.358506 2.990330 0.000000 7.467694 6.729080 2.586704 7.941483 7.300209 7.972669 4.077364 4.627541 3.405153 6.707310 9.175460 8.058896 9.165268 10.732520 5.140621 5.663663 6.273025 6.404494 2.722944 2.165063 5.962859 3.457733 7.082473 6.540401 1.093624 2.189502 3.866222 7.531842 8.153195 7.266134 8.131108 9.594882 5.055515 5.025082 6.568877 5.656076 7.093578 4.516074 6.703079 6.172142 4.736325 0.000000 9.429072 8.196596 4.998703 9.457422 9.269398 5.944834 5.839291 2.682138 3.920500 4.751384 7.819961 6.765778 7.516059 9.401793 7.158508 7.771356 8.061478 8.199772 4.703784 3.431548 4.138476 2.191558 8.877658 4.807531 2.173789 1.096356 3.441646 5.758807 6.677759 5.891746 6.285513 8.139388 7.256254 7.253300 8.775407 7.213212 8.776175 5.881064 4.640917 4.685825 2.404658 2.540454 0.000000 7.684688 5.659111 5.692662 7.918492 8.652449 7.079728 4.605558 2.769867 2.077121 4.403372 6.580897 4.518115 7.647402 8.809326 6.001575 6.857377 6.604621 6.293838 4.531400 3.312842 2.733902 2.207984 7.741952 3.288291 3.868093 3.448827 1.094976 5.312747 5.333727 3.372979 6.657463 7.594728 6.604806 6.964617 7.885056 5.637451 6.802212 3.869346 3.732502 2.140570 3.765031 4.958994 4.374150 0.000000 9.704033 7.497395 8.347106 10.545106 11.465748 6.147944 7.163066 3.970787 4.849905 3.420325 4.445799 2.092808 6.056466 6.809955 8.447685 9.506012 9.257694 8.392434 7.206604 6.022219 2.858330 4.310177 10.476025 2.200011 6.389609 5.654247 3.845445 3.835711 3.290913 1.094919 5.349582 5.685301 8.976964 9.743465 10.452754 8.356659 9.245715 6.322820 3.565455 2.523023 4.711732 7.444614 6.287513 2.974174 0.000000 12.004853 10.106891 10.743953 14.358285 14.885890 5.146485 9.960592 6.946080 8.057349 4.478324 1.024163 2.506369 3.345584 2.612430 11.067532 12.445010 12.629047 10.911756 9.859214 8.832347 6.185508 7.338532 14.015611 4.672374 8.924932 8.219680 7.281351 3.349397 2.070867 3.859119 3.888433 2.146047 11.220470 12.663671 13.241641 11.904989 12.603976 9.310555 6.674387 6.546106 7.147091 9.725896 8.534621 6.847451 4.533679 0.000000 0.995469 2.404145 6.021052 6.184291 6.049975 13.737523 4.378531 10.339235 6.658367 11.691511 12.223755 10.778098 13.627427 13.909256 3.279716 3.863790 4.318613 1.966427 5.611098 6.727277 10.714184 9.083077 5.459938 10.844642 8.034032 9.119286 7.882694 12.059970 11.605706 10.369653 13.149739 13.204753 3.543002 4.871990 3.533285 4.934486 3.702619 4.463300 11.752266 10.143478 11.118641 8.283053 10.125624 8.031373 9.826747 12.039156 0.000000 6.522869 6.630825 7.009501 0.995894 2.390395 15.346989 6.176078 10.409294 7.582259 12.979822 15.164822 13.144687 16.179922 17.281451 5.826640 4.498467 3.271751 6.225887 6.766428 7.502586 10.977430 9.356956 1.969426 11.984683 8.402412 9.285286 8.513562 13.972947 14.026969 12.083411 15.164161 16.159608 6.641199 4.675460 4.707698 3.556952 3.512333 6.370375 11.603941 10.252229 11.134772 8.562277 10.085120 8.768013 11.425303 15.292804 7.000038 0.000000 13.747098 12.042822 12.349650 16.512420 16.853169 5.602534 11.829413 8.812659 10.067038 6.117798 2.603595 4.846782 3.274204 1.016748 12.866987 14.303521 14.652643 12.750527 11.618518 10.652745 8.218241 9.226987 16.060358 6.696828 10.584642 9.891740 9.348741 4.779118 3.992137 6.146869 4.507129 2.117992 12.861044 14.466740 15.045084 13.982621 14.667550 11.290893 8.610192 8.743676 8.805372 11.238320 10.036114 9.062489 6.924235 2.436485 13.788576 17.447555 0.000000 14.521883 12.901715 12.542755 17.120694 17.315717 4.719966 12.336369 8.826811 10.482510 6.059704 3.273977 5.617823 2.483174 1.018085 13.427611 14.822630 15.246953 13.496875 11.932733 10.904197 8.403634 9.332108 16.605193 6.951746 10.607825 9.828310 9.708975 4.716570 4.448849 6.754381 3.898639 2.040790 13.348067 14.858590 15.595472 14.548118 15.382288 11.896406 8.686728 9.113169 8.616093 11.156590 9.781222 9.573763 7.691077 3.622057 14.669506 18.022157 1.761485 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2647249 0.0417077 0.0396817</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= 319 320 320 320 320 MxSgAt= 50 MxSgA2= 50.</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 26106 NPrTT= 136186 LenC2= 17761 LenP2D= 53341.</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= 356 RedAO= T EigKep= 1.07D-03 NBF= 356</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356</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= 323 323 324 324 324 MxSgAt= 50 MxSgA2= 50.</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">-1583.52903688592</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1583.44067494865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.088361937269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.47800357202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.962671376627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1583.68747460633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.209471034312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.06317070795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.375696101619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.10922498942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046054281472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.14822349936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038998509933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.15136730968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003143810327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.15187333309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000506023405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.15198813311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000114800019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.15205208732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063954216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.15208506595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032978630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.15213911697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054051015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.15215345935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014342384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.15215763403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004174673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.15216235799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004723965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.15215820709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004150899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.15216387049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005663397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.15216402840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000157911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.15216403151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.15216403157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.15216403172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000152</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">-1584.15216403</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.578041745290e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.560853621500e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.469803764127e+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=      403130 IEndB=      403130 NGot=   939524096 MDV=   939264699</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939264699 LenY=   939137522</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.84022557e+00 -1.23843588e+00 -2.33026198e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">8 8 8 8 8 8 7 7 7 7 7 7 7 7 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">0.010332485 0.029622112 -0.001309820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026911724 -0.050722652 -0.042667710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024312971 0.058962750 0.033475512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014342829 -0.027911178 -0.001402254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.060760145 0.035384851 -0.001370106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019552934 0.012005613 0.080701561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002377907 -0.002263871 0.003302397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001624518 0.003185107 -0.011845991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006715378 0.000125713 -0.007595776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000479052 0.000583242 0.005504489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008699879 0.007924820 0.015986259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011774834 0.008992955 -0.009715366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003865258 0.006077889 -0.006927001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001799466 -0.010056544 0.013370310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002373281 0.012347632 0.006032526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011360995 0.005710471 0.006099007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013545670 0.002513532 -0.002501391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020247740 0.036518584 0.040814253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017910710 -0.051085119 -0.033318672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008287158 0.001960059 -0.004057952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002221371 -0.015029977 0.012666625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007280606 -0.011291101 0.008194998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044057348 -0.026421547 0.001362530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009083101 -0.009236617 -0.002470216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004184524 0.007618985 0.001638429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001611872 0.002859173 0.002653781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005770167 -0.002563769 0.001895056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008561564 0.007099126 -0.002044865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005155498 -0.006603416 -0.010212957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002704665 -0.002053443 0.004770620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019210872 -0.012846786 -0.080336511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008547869 -0.001920127 -0.008342896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009106943 -0.018596767 -0.009506810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002460464 0.000910146 -0.003259148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004600340 -0.002172298 -0.000324627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006464969 0.000524621 -0.002328323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006034228 -0.000461998 0.005162850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006921553 -0.000042020 0.003649190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004877150 0.005938464 -0.007336444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004180044 0.005916929 0.002935062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002079782 -0.001456779 0.001624552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001073747 -0.001368138 -0.001802027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003188015 0.000863034 0.003047088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000676273 0.000069968 -0.000347896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002364223 0.001256668 0.001648904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001841092 -0.000527687 0.000056842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000778641 -0.004103590 0.001004664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001582041 0.004331792 -0.000157386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004261539 -0.002841193 -0.011538304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002853072 0.002272382 0.005122948</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.080701561</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017521944</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">-1584.18452418370</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.18455529041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031106712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.18455473172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000558692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.18455558766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000855942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.18455567986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.18455570360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.18455570540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.18455570550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.18455570550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1584.18455571</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.577203557238e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.524867058821e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.452534064095e+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=      403130 IEndB=      403130 NGot=   939524096 MDV=   939264699</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939264699 LenY=   939137522</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="356">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="356">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="356">-18.825374 -18.808329 -18.782659 -18.766512 -18.741726 -18.725113 -14.090929 -14.060024 -14.052573 -14.044684 -14.038157 -14.016550 -14.011419 -14.004955 -10.059519 -10.051252 -10.037693 -10.027913 -10.010757 -9.993204 -9.983493 -9.982092 -9.980641 -9.971712 -9.968088 -9.963486 -9.942792 -9.940403 -9.925239 -9.919573 -9.918096 -9.906103 -1.032863 -1.014655 -0.980813 -0.953116 -0.945293 -0.937955 -0.937406 -0.934854 -0.892701 -0.882004 -0.866009 -0.859265 -0.843025 -0.834049 -0.757913 -0.739251 -0.732089 -0.708487 -0.688751 -0.672836 -0.657269 -0.631155 -0.615304 -0.608979 -0.601719 -0.580298 -0.571825 -0.561635 -0.548920 -0.542070 -0.521281 -0.509309 -0.504773 -0.501386 -0.495502 -0.488749 -0.476214 -0.469998 -0.458885 -0.452941 -0.444613 -0.442766 -0.437793 -0.428821 -0.424367 -0.419421 -0.409998 -0.406748 -0.405041 -0.399010 -0.395856 -0.384823 -0.374999 -0.371544 -0.366259 -0.365311 -0.358810 -0.357928 -0.355230 -0.350212 -0.338705 -0.333381 -0.323650 -0.322283 -0.318946 -0.311084 -0.309043 -0.292198 -0.290040 -0.282857 -0.274822 -0.258081 -0.249585 -0.248751 -0.243700 -0.233195 -0.232644 -0.231211 -0.225085 -0.213029 -0.204353 -0.195986 -0.193852 -0.126708 -0.090092 -0.075070 -0.066148 -0.058491 -0.056448 -0.048679 0.000200 0.007141 0.016686 0.024805 0.040011 0.046539 0.053331 0.060700 0.073590 0.082305 0.082950 0.088668 0.094706 0.100725 0.101183 0.107317 0.110742 0.116898 0.130442 0.132547 0.133497 0.141088 0.145227 0.149373 0.152689 0.154966 0.156950 0.160741 0.171319 0.172799 0.179070 0.181521 0.184276 0.185299 0.194078 0.195190 0.202198 0.208437 0.215637 0.218148 0.226531 0.232005 0.235406 0.239200 0.241443 0.242490 0.253650 0.260063 0.263142 0.264285 0.267968 0.275971 0.276756 0.281745 0.291588 0.295685 0.302260 0.305722 0.305837 0.309156 0.313294 0.318751 0.319988 0.325684 0.328461 0.333055 0.340052 0.344901 0.347163 0.352327 0.353070 0.360865 0.364978 0.369505 0.375482 0.380924 0.384200 0.386403 0.396091 0.396579 0.398186 0.405935 0.409754 0.414494 0.415226 0.422495 0.427632 0.432264 0.437847 0.442543 0.454695 0.462120 0.464924 0.473260 0.473935 0.478260 0.479135 0.488471 0.496796 0.498331 0.505804 0.509417 0.517269 0.525750 0.527482 0.537544 0.546950 0.553888 0.570178 0.575858 0.584130 0.591671 0.595333 0.608894 0.612133 0.616424 0.618260 0.629776 0.637655 0.641144 0.650445 0.660124 0.666551 0.670260 0.672266 0.681947 0.694057 0.708801 0.710406 0.717799 0.721395 0.727212 0.729008 0.751544 0.763104 0.770714 0.781002 0.782966 0.790918 0.800231 0.803822 0.814880 0.816920 0.823433 0.828550 0.835915 0.841407 0.854004 0.859952 0.873251 0.875194 0.881779 0.887103 0.903283 0.907768 0.908659 0.913986 0.925182 0.940999 0.949341 0.956414 0.961168 0.968368 0.994566 1.002044 1.011490 1.040304 1.043824 1.058212 1.063517 1.076178 1.087912 1.092467 1.100085 1.103859 1.113658 1.119235 1.132469 1.189638 1.196218 1.208602 1.225741 1.231133 1.263483 1.287052 1.310031 1.340754 1.381027 1.395836 1.402728 1.413255 1.429167 1.481339 1.505285 1.515784 1.549345 1.567693 1.618127 1.684027 1.705583 1.716730 1.726155 22.287331 22.308383 22.359968 22.386721 22.398203 22.425936 22.471534 22.527952 22.552253 22.572899 22.574303 22.612224 22.618506 22.623512 22.627622 22.651391 22.663635 22.745562 31.400670 31.440158 31.490091 31.513694 31.515448 31.522069 31.533957 31.549104 41.450266 41.456721 41.516151 41.530145 41.563465 41.577756</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="356">29.115927 29.116146 29.117015 29.117178 29.117027 29.117810 22.043817 22.045983 22.045809 22.045061 22.046120 22.044428 22.045762 22.045062 15.959481 15.956585 15.957993 15.954479 15.956510 15.956567 15.953339 15.954588 15.954662 15.956564 15.957023 15.957744 15.954436 15.953168 15.954577 15.954152 15.955578 15.957068 2.507975 2.510433 1.875120 2.826406 2.516697 2.404100 1.850298 2.857387 1.884604 1.980323 1.965312 2.090730 2.075796 2.101520 1.735716 1.562554 1.758201 1.701901 1.661409 1.754672 1.718711 1.791633 1.784261 1.713874 1.655101 1.645973 1.543603 1.788286 1.665318 1.685190 1.635595 1.614270 1.472437 1.567922 1.421885 1.654118 1.693271 1.494429 1.354676 1.187407 1.400617 1.371924 2.050354 1.577529 1.410274 2.045290 1.442746 1.575050 1.896701 1.717884 1.324702 1.309967 1.326011 1.510202 1.609543 1.482475 2.302029 1.889934 1.541576 1.782805 1.993942 2.086605 1.791739 1.528520 1.549982 1.291549 1.571151 1.666657 2.312188 1.899442 2.407237 1.279740 1.653608 2.368804 1.903452 2.059673 2.430724 1.988356 1.910497 2.019067 2.350851 2.340494 1.653122 1.891787 1.739845 1.837313 2.306981 1.601801 2.096893 2.273910 2.104205 1.317130 1.955246 1.589205 1.566220 1.478352 1.416384 1.407209 1.478140 1.611824 2.243160 1.469305 1.607523 1.486113 1.300201 1.557465 1.827394 1.553188 2.424965 1.633961 1.782852 1.605654 1.692767 1.633419 1.883940 1.912856 2.200960 1.482918 1.401369 2.545900 1.567802 1.650268 1.638965 1.671029 1.750817 1.602613 1.479224 1.581438 1.454750 1.368380 1.493035 1.650548 1.566328 1.468189 1.809087 1.555135 1.858485 1.608969 1.819649 1.791003 1.553105 1.994306 1.805631 1.477093 1.559498 1.670187 1.593953 1.619164 1.602759 1.815860 1.718486 1.540016 1.752532 1.705528 1.841714 2.099115 1.638715 1.951791 2.331830 2.102326 2.150579 1.771922 2.022551 2.044023 1.955653 2.041140 2.286078 2.093494 2.253511 2.242999 2.368066 1.647818 2.464196 2.264752 1.973558 2.155663 1.928073 1.653512 2.216370 2.174094 2.662651 2.139660 2.377651 3.022896 2.950964 2.096770 2.216682 2.461502 2.918191 2.592514 1.925939 2.491246 2.568055 2.188238 2.757002 2.158719 2.340484 3.463915 2.668845 2.680218 2.132756 2.464680 2.760269 2.499905 2.503791 2.156155 2.448644 2.317382 2.135894 2.640931 2.148559 2.207505 2.188198 2.203405 2.585575 2.334687 2.409766 2.348049 2.334009 2.441617 2.565467 2.491141 2.298797 2.699514 2.530210 2.675510 2.447858 2.554196 2.673894 2.647065 2.706300 2.684567 2.707476 2.563895 2.643739 2.778956 2.583055 2.721735 2.555750 2.713931 2.618491 2.818060 2.823591 2.845109 2.871710 2.811277 2.683924 2.703394 2.905810 2.727138 2.772882 2.740714 2.884372 2.775276 2.768714 2.759875 2.872998 2.871956 2.841985 2.966003 2.843684 2.814573 2.764607 2.688064 2.610738 2.750548 2.774934 2.809107 2.768080 2.661599 2.883071 2.986122 2.795531 2.982791 3.324328 2.935651 2.968416 3.521120 3.841468 3.195499 3.063947 4.091293 3.679855 3.878741 4.112761 3.888975 4.798018 4.894393 5.142419 5.178249 5.177136 5.143477 57.410402 57.411342 57.406897 57.412181 57.402306 57.402123 57.414575 57.399317 57.404600 57.403426 57.406432 57.387555 57.394805 57.393149 57.386786 57.390726 57.377621 57.386859 80.071958 80.073502 80.070673 80.072720 80.072281 80.071253 80.067026 80.069235 105.853486 105.854248 105.842654 105.841844 105.843017 105.843941</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.577203557238D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT21724.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T10:26:56.000+02:00</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="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O O O O O N N N N N N N N 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="50">-0.398762 -0.212220 -0.240772 -0.420011 -0.206268 -0.136403 -0.429331 -0.370587 -0.017203 0.077964 -0.420582 -0.009713 -0.034179 -0.583882 -0.169531 -0.400794 -0.526145 0.154528 0.185952 -0.054704 -0.577170 0.479329 0.172685 0.238658 -0.229441 -0.357316 -0.494119 -0.179952 0.167824 -0.398507 0.005995 0.133067 0.308049 0.247816 0.247334 0.260581 0.294195 0.349444 0.263501 0.224480 0.304411 0.281184 0.245633 0.231291 0.257054 0.332701 0.376309 0.375395 0.304391 0.347818</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="110">-18.72511 -14.09093 -14.06002 -14.05257 -14.04468 -14.03816 -14.01655 -14.01142 -14.00495 -10.05952 -10.05125 -10.03769 -10.02791 -10.01076 -9.99320 -9.98349 -9.98209 -9.98064 -9.97171 -9.96809 -9.96349 -9.94279 -9.94040 -9.92524 -9.91957 -9.91810 -9.90610 -1.03286 -1.01465 -0.98081 -0.95312 -0.94529 -0.93795 -0.93741 -0.93485 -0.89270 -0.88200 -0.86601 -0.85926 -0.84303 -0.83405 -0.75791 -0.73925 -0.73209 -0.70849 -0.68875 -0.67284 -0.65727 -0.63116 -0.61530 -0.60898 -0.60172 -0.58030 -0.57183 -0.56163 -0.54892 -0.54207 -0.52128 -0.50931 -0.50477 -0.50139 -0.49550 -0.48875 -0.47621 -0.47000 -0.45888 -0.45294 -0.44461 -0.44277 -0.43779 -0.42882 -0.42437 -0.41942 -0.41000 -0.40675 -0.40504 -0.39901 -0.39586 -0.38482 -0.37500 -0.37154 -0.36626 -0.36531 -0.35881 -0.35793 -0.35523 -0.35021 -0.33870 -0.33338 -0.32365 -0.32228 -0.31895 -0.31108 -0.30904 -0.29220 -0.29004 -0.28286 -0.27482 -0.25808 -0.24959 -0.24875 -0.24370 -0.23320 -0.23264 -0.23121 -0.22508 -0.21303 -0.20435 -0.19599 -0.19385</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="241">-0.12671 -0.09009 -0.07507 -0.06615 -0.05849 -0.05645 -0.04868 0.00020 0.00714 0.01669 0.02480 0.04001 0.04654 0.05333 0.06070 0.07359 0.08231 0.08295 0.08867 0.09471 0.10073 0.10118 0.10732 0.11074 0.11690 0.13044 0.13255 0.13350 0.14109 0.14523 0.14937 0.15269 0.15497 0.15695 0.16074 0.17132 0.17280 0.17907 0.18152 0.18428 0.18530 0.19408 0.19519 0.20220 0.20844 0.21564 0.21815 0.22653 0.23201 0.23541 0.23920 0.24144 0.24249 0.25365 0.26006 0.26314 0.26429 0.26797 0.27597 0.27676 0.28174 0.29159 0.29569 0.30226 0.30572 0.30584 0.30916 0.31329 0.31875 0.31999 0.32568 0.32846 0.33306 0.34005 0.34490 0.34716 0.35233 0.35307 0.36087 0.36498 0.36951 0.37548 0.38092 0.38420 0.38640 0.39609 0.39658 0.39819 0.40593 0.40975 0.41449 0.41523 0.42250 0.42763 0.43226 0.43785 0.44254 0.45469 0.46212 0.46492 0.47326 0.47394 0.47826 0.47913 0.48847 0.49680 0.49833 0.50580 0.50942 0.51727 0.52575 0.52748 0.53754 0.54695 0.55389 0.57018 0.57586 0.58413 0.59167 0.59533 0.60889 0.61213 0.61642 0.61826 0.62978 0.63766 0.64114 0.65044 0.66012 0.66655 0.67026 0.67227 0.68195 0.69406 0.70880 0.71041 0.71780 0.72139 0.72721 0.72901 0.75154 0.76310 0.77071 0.78100 0.78297 0.79092 0.80023 0.80382 0.81488 0.81692 0.82343 0.82855 0.83592 0.84141 0.85400 0.85995 0.87325 0.87519 0.88178 0.88710 0.90328 0.90777 0.90866 0.91399 0.92518 0.94100 0.94934 0.95641 0.96117 0.96837 0.99457 1.00204 1.01149 1.04030 1.04382 1.05821 1.06352 1.07618 1.08791 1.09247 1.10009 1.10386 1.11366 1.11923 1.13247 1.18964 1.19622 1.20860 1.22574 1.23113 1.26348 1.28705 1.31003 1.34075 1.38103 1.39584 1.40273 1.41326 1.42917 1.48134 1.50529 1.51578 1.54934 1.56769 1.61813 1.68403 1.70558 1.71673 1.72615 22.28733 22.30838 22.35997 22.38672 22.39820 22.42594 22.47153 22.52795 22.55225 22.57290 22.57430 22.61222 22.61851 22.62351 22.62762 22.65139 22.66363 22.74556 31.40067 31.44016 31.49009 31.51369 31.51545 31.52207 31.53396 31.54910 41.45027 41.45672 41.51615 41.53014 41.56347 41.57776</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="356">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="356">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="356">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="356">1.13236 0.85936 0.95482 0.88806 1.17619 1.23119 1.03879 0.41102 0.46765 0.24497 1.13255 0.85914 0.97747 0.85359 1.09048 1.03545 1.24772 0.32358 0.32141 0.39035 1.13251 0.85921 0.97090 0.86105 1.18044 1.03046 1.16693 0.38653 0.30584 0.38639 1.13238 0.85936 0.95494 0.89129 1.15670 1.05396 1.23063 0.38052 0.28724 0.47185 1.13255 0.85915 0.97867 0.85217 1.10876 1.22796 1.03650 0.31062 0.39724 0.32341 1.13256 0.85911 0.98008 0.85958 1.17595 1.13818 1.04799 0.39989 0.38755 0.21107 1.15912 0.83113 0.82033 0.72987 1.01597 1.08937 1.01794 0.23297 0.32721 0.19946 1.15908 0.83120 0.81421 0.74886 1.00125 1.08404 1.03395 0.19002 0.27661 0.24923 1.15971 0.83036 0.88119 0.75506 0.95048 0.89982 1.08554 0.08289 0.10947 0.29160 1.15979 0.83021 0.89279 0.76942 0.87171 0.86314 1.17700 0.02631 0.06027 0.29134 1.15908 0.83117 0.82560 0.72498 1.06575 1.08269 0.99377 0.25124 0.27693 0.19879 1.15975 0.83031 0.88711 0.75971 0.88748 0.88091 1.15606 0.07077 0.10610 0.28165 1.15966 0.83044 0.87948 0.71232 1.02190 1.02138 0.91921 0.28208 0.30882 -0.10165 1.15905 0.83138 0.82051 0.72988 1.07684 1.09962 0.98266 0.35748 0.38691 0.16626 1.17430 0.81409 0.73031 0.61395 0.83020 0.95130 0.83544 0.00894 0.15195 0.02345 1.17428 0.81421 0.72465 0.64004 0.86709 0.85537 0.94231 0.09800 0.05582 0.22194 1.17421 0.81420 0.72518 0.64417 0.88685 0.89422 0.91787 0.14832 0.09164 0.18849 1.17468 0.81386 0.80766 0.26967 0.76056 0.75143 0.90962 0.11731 0.14702 0.13398 1.17451 0.81401 0.79049 0.22470 0.86563 0.80645 0.82671 0.11440 0.11417 0.10557 1.17432 0.81393 0.75879 0.43939 0.87846 0.83604 0.88033 0.04865 0.08932 0.10001 1.17425 0.81417 0.72640 0.72135 0.88998 0.87368 0.89895 0.13395 0.12542 0.20481 1.17440 0.81412 0.76976 0.28573 0.82857 0.84202 0.90096 0.00124 -0.02372 -0.08631 1.17472 0.81395 0.81200 0.23854 0.85793 0.78351 0.76890 0.14394 0.06237 0.16434 1.17441 0.81407 0.77087 0.35415 0.83686 0.82039 0.90517 0.01364 0.04375 -0.00237 1.17439 0.81404 0.75821 0.52582 0.87351 0.85329 0.88561 0.05625 0.19240 0.09530 1.17434 0.81412 0.74807 0.55532 0.88811 0.84436 0.89525 0.11764 0.13594 0.18636 1.17430 0.81415 0.75618 0.49590 0.85276 0.87093 0.89397 0.21375 0.23324 0.19897 1.17434 0.81402 0.76541 0.42407 0.85640 0.84983 0.88415 0.12532 0.13137 0.13353 1.17434 0.81408 0.77411 0.25107 0.82865 0.83072 0.91446 0.01562 0.04980 0.16969 1.17442 0.81409 0.76905 0.51456 0.83870 0.83281 0.91387 0.18983 0.19757 0.17846 1.17450 0.81401 0.78902 0.28168 0.81910 0.81003 0.87110 0.19866 0.20140 0.03770 1.17443 0.81443 0.78443 0.16795 0.81604 0.81100 0.90453 0.13278 0.15785 0.07651 0.50405 0.19212 0.50765 0.21047 0.51023 0.24173 0.50307 0.22412 0.50677 0.23605 0.47176 0.15702 0.50970 0.22689 0.51365 0.25612 0.49308 0.18700 0.50776 0.21207 0.51325 0.24783 0.51906 0.24776 0.51410 0.22717 0.48410 0.18581 0.47179 0.14236 0.47337 0.14992 0.49130 0.18728 0.48114 0.15493</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O O O O O N N N N N N N N 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="50">-0.404405 -0.231746 -0.280252 -0.418877 -0.227030 -0.191942 -0.423375 -0.388453 -0.046129 0.058033 -0.410003 -0.019843 -0.033629 -0.610584 -0.133920 -0.393724 -0.485147 0.114219 0.163370 -0.019250 -0.562958 0.493218 0.179781 0.269082 -0.228811 -0.359510 -0.504132 -0.158448 0.177457 -0.423359 0.002804 0.160041 0.303831 0.281881 0.248045 0.272805 0.257177 0.371214 0.263416 0.230224 0.319917 0.280168 0.238920 0.233181 0.258736 0.330083 0.385852 0.376711 0.321427 0.363934</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.31173580e+00 -1.37471292e+00 -3.15118000e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.8758 -3.4942 -8.0095</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.5303</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-174.7746 -179.1269 -172.6834</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-15.0309 32.7727 -24.3373</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.7537 -3.5986 2.8449 -15.0309 32.7727 -24.3373</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-320.1484 -102.8389 -97.4343 -37.6356 -75.8963 -546.1346 10.8738 6.3919 -32.7779 64.4303</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-26475.2520 -2036.4798 -2619.0974 -1394.2222 2737.5204 383.0295 118.2150 674.7400 37.6002 -4409.9925 -4612.7069 -827.0103 -1066.4954 430.8623 206.4151</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1584.1845557</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.246E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.074E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.5603669,-2.6754698,2.1151028,-11.1751314,24.3656946,-18.0941562</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H18N8O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.3117358 -1.3747129 -3.15118</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="5.81348997"
                        y3="1.61386081"
                        z3="-3.37139805">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000031599 0.000028916 -0.000013406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000010714 0.000014274 -0.000001090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000003975 0.000005976 0.000013504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000031 -0.000007464 -0.000008032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000000932 -0.000003339 -0.000004461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000003553 -0.000002194 -0.000001992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000002273 0.000006540 0.000020307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000005873 0.000024263 -0.000011598</array>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">424.2425999999997</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H18N8O6/c19-18-25-14-13(16(30)26-18)23-9(7-22-14)6-20-8-1-2-10(21-5-8)15(29)24-11(17(31)32)3-4-12(27)28/h1-2,5,7,11,20,24-25,27,31H,3-4,6,19H2">
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
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               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278587</scalar>
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                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
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               <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>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
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            </parameterList>
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               <parameter dictRef="cc:frameworkgroup">
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               <parameter dictRef="cc:method">
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               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
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               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
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                        y3="-0.58118"
                        z3="1.26346"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-6.13531"
                        y3="0.6960"
                        z3="-1.65317"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-4.39488"
                        y3="-0.8906"
                        z3="-1.56818"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-7.03429"
                        y3="1.78129"
                        z3="0.30861"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-7.87654"
                        y3="2.28809"
                        z3="-1.80527"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.8219"
                        y3="1.28337"
                        z3="-1.20049"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.13721"
                        y3="0.75409"
                        z3="-0.54396"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.2691"
                        y3="-0.77587"
                        z3="-0.63141"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.78014"
                        y3="0.96868"
                        z3="-2.69065"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.14647"
                        y3="1.23689"
                        z3="0.61923"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.87077"
                        y3="0.60041"
                        z3="1.0873"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.47055"
                        y3="-2.18392"
                        z3="1.50671"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.50937"
                        y3="-0.63202"
                        z3="1.90746"/>
                  <atom elementType="C"
                        id="a23"
                        x3="7.49168"
                        y3="-1.29186"
                        z3="0.09933"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.45712"
                        y3="-1.43585"
                        z3="0.61348"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.27256"
                        y3="1.0007"
                        z3="2.30764"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.08244"
                        y3="0.38556"
                        z3="2.71964"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.1622"
                        y3="-0.95542"
                        z3="0.68371"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.19522"
                        y3="0.12707"
                        z3="0.52248"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.22277"
                        y3="-0.04085"
                        z3="-0.89988"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.51297"
                        y3="-1.5872"
                        z3="-0.79784"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-6.16034"
                        y3="1.09017"
                        z3="1.18374"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-7.00543"
                        y3="1.58565"
                        z3="-1.00523"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.83097"
                        y3="2.38393"
                        z3="-1.07243"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.12353"
                        y3="1.07629"
                        z3="0.51089"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.9978"
                        y3="1.2471"
                        z3="-1.02826"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.37838"
                        y3="-1.2692"
                        z3="-0.19556"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.32791"
                        y3="-1.13191"
                        z3="-1.67844"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.03544"
                        y3="0.04972"
                        z3="-1.07257"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.04541"
                        y3="-2.83749"
                        z3="2.18798"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.81559"
                        y3="-2.83898"
                        z3="0.90814"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.16917"
                        y3="-0.85472"
                        z3="3.11716"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.75795"
                        y3="1.78385"
                        z3="2.89679"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.3981"
                        y3="0.67839"
                        z3="3.66056"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.23824"
                        y3="-1.7118"
                        z3="0.00069"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.84061"
                        y3="-2.2710"
                        z3="-1.32622"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.12368"
                        y3="0.55339"
                        z3="-2.66729"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.77004"
                        y3="1.38239"
                        z3="-4.33861"/>
                  <atom elementType="H"
                        id="a48"
                        x3="8.42466"
                        y3="-2.99302"
                        z3="0.43731"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.90979"
                        y3="2.20371"
                        z3="-2.81797"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-8.50332"
                        y3="2.93345"
                        z3="-1.32866"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a48" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a41" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a46" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a50" order="S"/>
                  <bond atomRefs2="a14 a49" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
               </bondArray>
               <formula concise="C18H18N8O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">424.2425999999997</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/C18H18N8O6/c19-18-25-14-13(16(30)26-18)23-9(7-22-14)6-20-8-1-2-10(21-5-8)15(29)24-11(17(31)32)3-4-12(27)28/h1-2,5,7,11,20,24-25,27,31H,3-4,6,19H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,16,17,27,21,30,22,24,20,15,23,28,29,19,31,18,32,14,8,9,12,10,7,11,13,4,5,3,6,1,2/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2,26.2,28.1,29.1,30.1,32.1/rA:50OO1O1OO1O1NNN2N2NN2N2NCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s7;s15;s16;s1s2s15;s3s7;s9s19;s8;s8;s4s5s17;s10s21;s20;s22s25;s9s22;s10;s11s12s28;s12s24;s6s13s28;s11s13s14;s15;s16;s16;s17;s17;s7;s21;s21;s8;s25;s26;s27;s30;s11;s1;s4;s14;s14;/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-17186.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=000278587-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">000278587</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">16 16 16 16 16 16 14 14 14 14 14 14 14 14 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="50">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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="50">0 0 0 0 0 0 2 2 2 2 2 2 2 2 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="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000231 0.000069 0.072170 0.024456</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">-9.859529e-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">2910.9449789057</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">356</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">840</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">356</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">115</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">115</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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="O"
                                 id="a1"
                                 x3="5.81349"
                                 y3="1.613861"
                                 z3="-3.371398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.959901"
                                 y3="0.21903"
                                 z3="-3.266271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.740896"
                                 y3="2.153775"
                                 z3="1.277495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.620244"
                                 y3="-2.682815"
                                 z3="-0.061182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="8.311589"
                                 y3="-0.628607"
                                 z3="0.770077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.184174"
                                 y3="1.266614"
                                 z3="2.429172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.614193"
                                 y3="0.744022"
                                 z3="-0.581435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.665626"
                                 y3="-1.278375"
                                 z3="2.334547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.314578"
                                 y3="-0.363185"
                                 z3="0.291261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-4.302329"
                                 y3="-0.581179"
                                 z3="1.26346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-6.135313"
                                 y3="0.696002"
                                 z3="-1.653174">
                              <property dictRef="g:atomicType">
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                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a48" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
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                           <bond atomRefs2="a10 a28" order="S"/>
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                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                        </bondArray>
                        <formula concise="C18H18N8O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">424.2425999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H18N8O6/c19-18-25-14-13(16(30)26-18)23-9(7-22-14)6-20-8-1-2-10(21-5-8)15(29)24-11(17(31)32)3-4-12(27)28/h1-2,5,7,11,20,24-25,27,31H,3-4,6,19H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,16,17,27,21,30,22,24,20,15,23,28,29,19,31,18,32,14,8,9,12,10,7,11,13,4,5,3,6,1,2/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2,26.2,28.1,29.1,30.1,32.1/rA:50OO1O1OO1O1NNN2N2NN2N2NCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s7;s15;s16;s1s2s15;s3s7;s9s19;s8;s8;s4s5s17;s10s21;s20;s22s25;s9s22;s10;s11s12s28;s12s24;s6s13s28;s11s13s14;s15;s16;s16;s17;s17;s7;s21;s21;s8;s25;s26;s27;s30;s11;s1;s4;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.918684 4.782564 1.500535 0.000000 10.336561 8.360998 7.579596 10.224059 10.918619 5.152486 7.068052 1.467392 4.372600 2.446091 5.631101 3.851062 6.163284 7.758404 8.516511 9.323667 9.106906 8.951495 6.636302 5.174503 0.000000 8.537504 6.889574 5.120774 8.612316 8.893989 6.006693 5.009183 1.391794 2.451771 3.847575 6.789180 5.219588 7.138277 8.751380 6.461471 7.218577 7.239771 7.189145 4.303203 2.802969 2.532828 0.000000 4.827579 5.107207 5.227701 1.406078 1.249818 14.106842 4.432063 9.426169 6.249472 11.872614 13.882287 12.009663 14.848974 15.894211 3.930528 2.536602 1.514906 4.499607 5.054279 6.012608 10.100627 8.229315 0.000000 10.541551 8.532490 8.070800 11.167729 11.797405 4.246980 7.495545 2.489242 4.901385 1.366493 4.105511 2.436461 4.820692 6.264931 8.900951 9.908922 9.827755 9.195192 7.123973 5.723397 1.526692 3.318094 10.961818 0.000000 7.297091 6.237092 2.912644 7.711856 7.386929 7.462460 3.727721 3.718575 2.434692 5.888292 8.405797 7.121714 8.579581 10.113331 4.998475 5.644227 6.062976 6.106312 2.533391 1.416802 4.979373 2.449733 6.986413 5.583619 0.000000 8.453073 7.133974 4.311693 8.600373 8.517527 6.334907 4.847566 2.443909 2.824148 4.720298 7.607778 6.329323 7.642578 9.350927 6.215788 6.888191 7.131148 7.188856 3.811139 2.430809 3.819841 1.430155 8.035960 4.503544 1.401614 0.000000 7.414996 5.603945 4.777733 7.691628 8.156395 6.946983 4.050301 2.484053 1.353783 4.517544 6.917146 5.083523 7.708426 9.018692 5.502290 6.334849 6.249479 6.034384 3.703542 2.345780 3.019595 1.432889 7.360433 3.651748 2.774245 2.439180 0.000000 11.771340 9.908545 9.194110 13.132864 13.530192 2.431473 8.899715 4.209139 6.532321 1.359379 2.437406 2.459074 2.482819 4.156677 10.229776 11.399749 11.557565 10.513811 8.415743 7.104305 3.705830 4.944846 12.773010 2.339223 6.766245 5.722580 5.468062 0.000000 11.430028 9.486245 9.481808 13.138741 13.649659 3.703557 8.877465 4.964504 6.652795 2.412306 1.393960 1.361654 2.839405 3.645018 10.136045 11.393321 11.518485 10.211967 8.601424 7.394483 4.237827 5.517862 12.814869 2.711794 7.318627 6.436459 5.687017 1.432506 0.000000 10.190818 8.074612 8.421427 11.211218 11.966510 5.068848 7.501855 3.649643 5.097993 2.425723 3.580686 1.362517 4.997068 5.922295 8.824529 9.933376 9.817065 8.882052 7.370998 6.109333 2.598781 4.153624 11.045110 1.420514 6.264379 5.402903 4.012605 2.740792 2.307610 0.000000 12.821702 11.089665 9.958638 14.341884 14.579504 1.258097 9.938666 5.209298 7.667014 2.500391 2.864274 3.822736 1.416792 3.648912 11.239727 12.422862 12.699125 11.606880 9.325064 8.046600 4.943530 5.951732 13.900634 3.743437 7.517916 6.467434 6.664005 1.515347 2.549448 4.254825 0.000000 13.035502 11.279118 11.000780 15.265040 15.577734 3.545611 10.661350 6.918836 8.642999 4.141120 1.403005 3.641936 1.328634 1.375616 11.832809 13.176997 13.488133 11.921452 10.286961 9.172581 6.409732 7.456583 14.821150 4.933579 8.935455 8.096466 7.790029 2.781771 2.415465 4.723064 2.398179 0.000000 2.616030 3.202889 2.600648 5.871504 4.958316 11.612193 2.100219 8.199129 4.665973 9.882581 11.110614 9.802276 11.960558 12.728990 1.108026 2.154506 3.499579 2.150384 2.648576 4.075310 8.990523 6.818724 4.686558 9.280384 5.099070 6.397018 6.002723 10.400075 10.343455 9.244812 11.294820 11.863482 0.000000 3.931576 4.436571 2.724995 4.086355 2.785938 12.457753 2.756875 8.339133 5.024575 10.583578 12.454199 10.900834 13.178251 14.242021 2.160081 1.103050 2.180954 3.473633 2.983359 4.317952 9.245482 6.990291 2.765746 9.905066 5.173584 6.469196 6.300410 11.358484 11.488120 10.083107 12.302289 13.226025 2.426424 0.000000 2.650928 3.910815 4.092187 4.094738 2.911753 13.627864 3.449861 9.630236 6.052534 11.674225 13.159519 11.604071 14.105754 14.930961 2.183006 1.103728 2.186526 2.785512 4.188924 5.583929 10.384976 8.276910 2.821644 10.917829 6.630790 7.912727 7.382909 12.342160 12.288927 10.888644 13.343694 14.007345 2.447344 1.778344 0.000000 4.311302 3.695429 4.070379 2.653737 3.153811 12.124859 2.704499 7.484620 4.191937 9.814185 11.770802 9.876440 12.791956 13.818049 2.799133 2.188816 1.107575 3.404622 3.453372 4.176662 8.083329 6.284451 2.133899 8.874032 5.317538 6.267663 5.299064 10.689531 10.695297 8.917393 11.857954 12.734385 3.796565 2.560399 3.106069 0.000000 3.266496 3.154950 5.121122 2.586688 3.191164 13.385723 3.476606 8.945507 5.440969 11.043551 12.596579 10.726072 13.819679 14.610919 2.886181 2.209164 1.107468 2.798680 4.583889 5.524159 9.416202 7.736731 2.130828 10.054459 6.781845 7.787921 6.605061 11.798791 11.628191 9.890681 13.003306 13.624109 3.869004 3.116262 2.555614 1.766179 0.000000 3.930484 2.386552 3.232258 5.432316 5.629670 9.937018 1.028695 5.955864 2.234254 7.726445 9.211816 7.505967 10.310459 11.163270 2.174783 3.224361 3.366416 2.550810 2.069748 2.514902 6.477487 4.680926 4.799090 6.870452 3.929112 4.818076 3.514303 8.384145 8.260518 6.755490 9.525534 10.157893 2.944901 3.619043 4.139560 2.828083 3.550164 0.000000 11.366669 9.389645 8.473225 10.901317 11.656367 5.172395 8.052769 2.087126 5.359958 2.743266 6.065271 4.440742 6.385635 8.096756 9.505666 10.231487 9.947825 9.976323 7.576331 6.099129 1.105316 3.372566 10.852724 2.147820 5.778472 4.522616 4.011700 4.022953 4.700745 3.270619 5.112511 6.741108 9.996535 10.109384 11.309023 8.893870 10.281886 7.479561 0.000000 9.815556 7.754578 7.479208 9.486780 10.366514 6.184973 6.673777 2.119573 4.038323 3.377536 6.141368 4.071989 6.995793 8.389549 8.092985 8.846796 8.484627 8.423373 6.427923 5.044871 1.102883 2.752359 9.469590 2.179498 5.122337 4.157120 2.740406 4.513094 4.765225 2.712638 5.864378 7.083274 8.682063 8.860971 9.905633 7.445509 8.713272 5.983338 1.774942 0.000000 10.579136 8.914407 6.882168 10.453534 10.742727 4.592784 7.048606 1.022511 4.512628 2.839266 6.394622 5.187248 6.205320 8.165891 8.490500 9.218892 9.233763 9.238414 6.234618 4.749613 2.109783 2.065886 10.130666 2.874887 3.992911 2.601158 3.371517 4.105272 5.111121 4.203523 4.842537 6.807276 8.777439 8.904508 10.277911 8.252961 9.760888 6.742389 2.358506 2.990330 0.000000 7.467694 6.729080 2.586705 7.941484 7.300210 7.972669 4.077365 4.627542 3.405153 6.707310 9.175459 8.058896 9.165268 10.732520 5.140621 5.663663 6.273025 6.404495 2.722944 2.165063 5.962859 3.457733 7.082474 6.540401 1.093625 2.189501 3.866223 7.531842 8.153195 7.266134 8.131107 9.594882 5.055516 5.025083 6.568878 5.656077 7.093579 4.516075 6.703079 6.172142 4.736325 0.000000 9.429072 8.196596 4.998704 9.457422 9.269398 5.944834 5.839291 2.682139 3.920500 4.751385 7.819961 6.765778 7.516059 9.401793 7.158508 7.771355 8.061477 8.199772 4.703783 3.431548 4.138476 2.191557 8.877658 4.807531 2.173789 1.096357 3.441645 5.758807 6.677759 5.891746 6.285512 8.139389 7.256254 7.253300 8.775407 7.213211 8.776175 5.881065 4.640916 4.685825 2.404658 2.540454 0.000000 7.684689 5.659111 5.692663 7.918493 8.652449 7.079727 4.605559 2.769866 2.077121 4.403371 6.580896 4.518115 7.647402 8.809325 6.001575 6.857378 6.604621 6.293838 4.531400 3.312842 2.733901 2.207984 7.741953 3.288291 3.868092 3.448827 1.094976 5.312746 5.333727 3.372979 6.657462 7.594728 6.604807 6.964618 7.885057 5.637451 6.802212 3.869347 3.732501 2.140570 3.765031 4.958994 4.374150 0.000000 9.704034 7.497395 8.347106 10.545107 11.465748 6.147943 7.163066 3.970786 4.849905 3.420324 4.445798 2.092808 6.056465 6.809954 8.447685 9.506012 9.257695 8.392434 7.206604 6.022219 2.858329 4.310177 10.476026 2.200010 6.389608 5.654247 3.845444 3.835710 3.290912 1.094919 5.349581 5.685300 8.976965 9.743466 10.452754 8.356658 9.245715 6.322820 3.565456 2.523023 4.711732 7.444614 6.287513 2.974174 0.000000 12.004853 10.106891 10.743953 14.358285 14.885890 5.146484 9.960592 6.946079 8.057349 4.478323 1.024163 2.506369 3.345584 2.612429 11.067531 12.445010 12.629047 10.911756 9.859214 8.832348 6.185508 7.338532 14.015611 4.672374 8.924932 8.219680 7.281351 3.349397 2.070867 3.859119 3.888433 2.146046 11.220470 12.663671 13.241641 11.904989 12.603976 9.310555 6.674388 6.546106 7.147091 9.725896 8.534621 6.847451 4.533679 0.000000 0.995470 2.404145 6.021052 6.184291 6.049974 13.737523 4.378531 10.339236 6.658367 11.691510 12.223754 10.778098 13.627427 13.909256 3.279716 3.863791 4.318614 1.966427 5.611099 6.727276 10.714184 9.083077 5.459939 10.844642 8.034032 9.119285 7.882694 12.059970 11.605706 10.369654 13.149739 13.204752 3.543002 4.871990 3.533285 4.934487 3.702619 4.463300 11.752266 10.143479 11.118642 8.283054 10.125624 8.031373 9.826747 12.039156 0.000000 6.522869 6.630825 7.009501 0.995894 2.390395 15.346989 6.176078 10.409295 7.582259 12.979822 15.164822 13.144687 16.179922 17.281451 5.826641 4.498468 3.271752 6.225888 6.766429 7.502585 10.977430 9.356957 1.969426 11.984683 8.402413 9.285286 8.513563 13.972947 14.026969 12.083412 15.164160 16.159608 6.641199 4.675461 4.707698 3.556952 3.512333 6.370375 11.603941 10.252229 11.134772 8.562278 10.085120 8.768014 11.425303 15.292804 7.000039 0.000000 13.747098 12.042822 12.349650 16.512421 16.853169 5.602534 11.829413 8.812658 10.067039 6.117798 2.603595 4.846782 3.274204 1.016748 12.866987 14.303521 14.652643 12.750527 11.618518 10.652745 8.218241 9.226986 16.060358 6.696828 10.584642 9.891740 9.348740 4.779118 3.992137 6.146868 4.507130 2.117991 12.861044 14.466740 15.045084 13.982620 14.667550 11.290894 8.610192 8.743675 8.805372 11.238320 10.036114 9.062488 6.924234 2.436485 13.788576 17.447556 0.000000 14.521883 12.901714 12.542755 17.120694 17.315716 4.719965 12.336369 8.826810 10.482510 6.059703 3.273977 5.617823 2.483173 1.018085 13.427610 14.822629 15.246952 13.496874 11.932732 10.904198 8.403634 9.332107 16.605193 6.951746 10.607824 9.828310 9.708974 4.716570 4.448848 6.754380 3.898639 2.040790 13.348067 14.858590 15.595472 14.548117 15.382288 11.896406 8.686728 9.113169 8.616092 11.156590 9.781222 9.573763 7.691076 3.622057 14.669506 18.022157 1.761485 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H18N8O6</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="O"
                                 id="a1"
                                 x3="-5.768485"
                                 y3="3.519781"
                                 z3="-0.395747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.985043"
                                 y3="2.919666"
                                 z3="0.964985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.424105"
                                 y3="-0.463001"
                                 z3="-2.595903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-7.610107"
                                 y3="-1.283336"
                                 z3="2.098609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-8.150678"
                                 y3="-1.243609"
                                 z3="-0.158585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.490773"
                                 y3="-1.584133"
                                 z3="-1.566978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.469233"
                                 y3="0.680003"
                                 z3="-0.558605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.850446"
                                 y3="-2.646472"
                                 z3="0.492633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.185111"
                                 y3="-0.49532"
                                 z3="0.264276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="4.457671"
                                 y3="-1.309767"
                                 z3="0.459295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="6.193508"
                                 y3="1.92621"
                                 z3="0.573737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="4.381956"
                                 y3="1.163328"
                                 z3="1.873702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="7.250593"
                                 y3="0.589077"
                                 z3="-1.137766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="8.002525"
                                 y3="2.752784"
                                 z3="-0.704538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.679591"
                                 y3="1.427662"
                                 z3="-0.888345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.982818"
                                 y3="0.576319"
                                 z3="-0.754183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.196636"
                                 y3="0.040846"
                                 z3="0.671785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.73406"
                                 y3="2.668211"
                                 z3="-0.005505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.913208"
                                 y3="-0.209274"
                                 z3="-1.454873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.648093"
                                 y3="-0.855469"
                                 z3="-0.971634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.56272"
                                 y3="-2.226743"
                                 z3="1.704958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.707159"
                                 y3="-2.030399"
                                 z3="-0.007806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-7.402729"
                                 y3="-0.870479"
                                 z3="0.770603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.536475"
                                 y3="-1.08063"
                                 z3="1.442249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.965576"
                                 y3="-1.796002"
                                 z3="-1.782125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.212257"
                                 y3="-2.384789"
                                 z3="-1.301956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.044808"
                                 y3="-1.058136"
                                 z3="0.728687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.344168"
                                 y3="-0.321782"
                                 z3="0.166178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.286622"
                                 y3="0.914936"
                                 z3="0.886797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.50857"
                                 y3="0.15342"
                                 z3="2.145244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.391058"
                                 y3="-0.51441"
                                 z3="-0.912337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="7.141214"
                                 y3="1.713645"
                                 z3="-0.438731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.625937"
                                 y3="1.750133"
                                 z3="-1.947049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.896096"
                                 y3="-0.260828"
                                 z3="-1.467193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.84211"
                                 y3="1.192087"
                                 z3="-1.07146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.309923"
                                 y3="-0.529798"
                                 z3="1.010649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.329661"
                                 y3="0.855978"
                                 z3="1.409585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.953694"
                                 y3="0.869158"
                                 z3="0.311253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.139505"
                                 y3="-3.095472"
                                 z3="2.071501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.844136"
                                 y3="-1.959354"
                                 z3="2.497732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.416191"
                                 y3="-3.179401"
                                 z3="-0.171783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.378232"
                                 y3="-2.036707"
                                 z3="-2.765889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.756938"
                                 y3="-3.115726"
                                 z3="-1.911095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.279445"
                                 y3="-0.723196"
                                 z3="1.719468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.77495"
                                 y3="0.344511"
                                 z3="2.935265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.120126"
                                 y3="2.797901"
                                 z3="1.106353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.788924"
                                 y3="4.31457"
                                 z3="0.203297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-8.401237"
                                 y3="-1.887443"
                                 z3="2.129796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.976928"
                                 y3="3.647764"
                                 z3="-0.222736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="8.685948"
                                 y3="2.592425"
                                 z3="-1.441909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a48" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a41" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a46" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a50" order="S"/>
                           <bond atomRefs2="a14 a49" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                        </bondArray>
                        <formula concise="C18H18N8O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">424.2425999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H18N8O6/c19-18-25-14-13(16(30)26-18)23-9(7-22-14)6-20-8-1-2-10(21-5-8)15(29)24-11(17(31)32)3-4-12(27)28/h1-2,5,7,11,20,24-25,27,31H,3-4,6,19H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,16,17,27,21,30,22,24,20,15,23,28,29,19,31,18,32,14,8,9,12,10,7,11,13,4,5,3,6,1,2/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2,26.2,28.1,29.1,30.1,32.1/rA:50OO1O1OO1O1NNN2N2NN2N2NCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s7;s15;s16;s1s2s15;s3s7;s9s19;s8;s8;s4s5s17;s10s21;s20;s22s25;s9s22;s10;s11s12s28;s12s24;s6s13s28;s11s13s14;s15;s16;s16;s17;s17;s7;s21;s21;s8;s25;s26;s27;s30;s11;s1;s4;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2647249 0.0417077 0.0396817</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= 26106 NPrTT= 136186 LenC2= 17761 LenP2D= 53341.</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= 356 RedAO= T EigKep= 1.07D-03 NBF= 356</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356</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= 324 324 325 325 325 MxSgAt= 50 MxSgA2= 50.</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">-1583.54592153422</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1583.44605361876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.099867915455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1582.22278375079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.223269867974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1583.73846216057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.515678409783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.03245435296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.293992192384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.12364146932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091187116366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.17835694262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054715473296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.18322729978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004870357157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.18412799708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000900697306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.18434522490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000217227817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.18438214320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036918298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.18440427923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022136033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.18443035317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026073936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.18459286703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000162513858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.18458208646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010780568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.18459874375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016657290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.18460053855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001794800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.18460110075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000562203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.18460113140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.18460113307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.18460113362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.18460113359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.18460113363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</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">-1584.18460113</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.577203323173e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.524867024794e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.452534121582e+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=      403714 IEndB=      403714 NGot=   939524096 MDV=   939264115</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939264115 LenY=   939136938</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=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 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=11111111111111111111111111111111111111111111111111</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= 939523236 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= 540000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 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 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 2.77D-14 1.00D-09 XBig12= 6.92D+02 1.24D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 2.77D-14 1.00D-09 XBig12= 3.35D+02 3.42D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 2.77D-14 1.00D-09 XBig12= 1.63D+00 9.98D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 2.77D-14 1.00D-09 XBig12= 1.24D-03 2.16D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 4 Test12= 2.77D-14 1.00D-09 XBig12= 2.29D-07 2.29D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 5 Test12= 2.77D-14 1.00D-09 XBig12= 2.22D-11 3.10D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.77D-14 1.00D-09 XBig12= 3.45D-15 5.77D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 756 with 153 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 290.07 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">377.155 6.408 259.679 -4.788 19.093 233.390</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">577.814 -13.215 541.222 12.829 100.554 536.363</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">PT8362.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T11:02:08.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="115">-18.82538 -18.80833 -18.78266 -18.76652 -18.74173 -18.72510 -14.09093 -14.06001 -14.05257 -14.04469 -14.03815 -14.01653 -14.01143 -14.00497 -10.05953 -10.05125 -10.03770 -10.02791 -10.01077 -9.99319 -9.98349 -9.98209 -9.98065 -9.97171 -9.96809 -9.96348 -9.94279 -9.94041 -9.92523 -9.91957 -9.91810 -9.90611 -1.03287 -1.01466 -0.98082 -0.95312 -0.94530 -0.93795 -0.93741 -0.93486 -0.89270 -0.88201 -0.86601 -0.85926 -0.84302 -0.83406 -0.75791 -0.73925 -0.73208 -0.70848 -0.68875 -0.67283 -0.65727 -0.63115 -0.61530 -0.60898 -0.60172 -0.58030 -0.57183 -0.56163 -0.54892 -0.54207 -0.52128 -0.50931 -0.50478 -0.50139 -0.49550 -0.48875 -0.47622 -0.46999 -0.45888 -0.45294 -0.44461 -0.44277 -0.43779 -0.42882 -0.42437 -0.41942 -0.41000 -0.40675 -0.40504 -0.39901 -0.39585 -0.38482 -0.37499 -0.37154 -0.36626 -0.36531 -0.35881 -0.35793 -0.35523 -0.35021 -0.33870 -0.33338 -0.32365 -0.32228 -0.31895 -0.31109 -0.30904 -0.29219 -0.29004 -0.28286 -0.27482 -0.25808 -0.24959 -0.24875 -0.24371 -0.23320 -0.23265 -0.23121 -0.22509 -0.21302 -0.20436 -0.19598 -0.19385</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="241">-0.12671 -0.09009 -0.07507 -0.06614 -0.05849 -0.05645 -0.04868 0.00020 0.00714 0.01669 0.02481 0.04001 0.04654 0.05333 0.06070 0.07359 0.08231 0.08295 0.08867 0.09471 0.10074 0.10119 0.10733 0.11074 0.11690 0.13044 0.13254 0.13350 0.14109 0.14524 0.14937 0.15269 0.15496 0.15695 0.16076 0.17132 0.17280 0.17906 0.18153 0.18428 0.18530 0.19408 0.19519 0.20221 0.20842 0.21569 0.21815 0.22656 0.23200 0.23544 0.23920 0.24145 0.24250 0.25366 0.26008 0.26315 0.26429 0.26799 0.27597 0.27676 0.28178 0.29159 0.29568 0.30227 0.30574 0.30584 0.30916 0.31329 0.31875 0.31999 0.32568 0.32846 0.33305 0.34006 0.34490 0.34716 0.35231 0.35308 0.36088 0.36500 0.36955 0.37549 0.38096 0.38420 0.38639 0.39610 0.39659 0.39820 0.40593 0.40974 0.41450 0.41523 0.42248 0.42762 0.43228 0.43785 0.44254 0.45469 0.46212 0.46494 0.47327 0.47395 0.47824 0.47913 0.48849 0.49680 0.49834 0.50581 0.50941 0.51726 0.52575 0.52747 0.53749 0.54695 0.55389 0.57018 0.57586 0.58414 0.59168 0.59533 0.60890 0.61214 0.61643 0.61826 0.62979 0.63766 0.64114 0.65046 0.66010 0.66659 0.67028 0.67227 0.68194 0.69405 0.70880 0.71040 0.71779 0.72139 0.72719 0.72901 0.75155 0.76311 0.77071 0.78098 0.78296 0.79091 0.80023 0.80382 0.81488 0.81691 0.82343 0.82852 0.83590 0.84140 0.85400 0.85991 0.87324 0.87519 0.88179 0.88712 0.90329 0.90776 0.90866 0.91398 0.92515 0.94100 0.94935 0.95642 0.96118 0.96837 0.99458 1.00206 1.01150 1.04028 1.04382 1.05820 1.06351 1.07619 1.08791 1.09246 1.10009 1.10384 1.11367 1.11922 1.13246 1.18963 1.19624 1.20861 1.22577 1.23115 1.26349 1.28706 1.31002 1.34076 1.38104 1.39584 1.40273 1.41325 1.42922 1.48134 1.50530 1.51582 1.54932 1.56768 1.61814 1.68403 1.70558 1.71676 1.72618 22.28733 22.30839 22.35997 22.38672 22.39820 22.42593 22.47154 22.52795 22.55226 22.57290 22.57430 22.61222 22.61851 22.62351 22.62762 22.65139 22.66363 22.74556 31.40067 31.44016 31.49009 31.51369 31.51544 31.52207 31.53396 31.54911 41.45027 41.45672 41.51615 41.53014 41.56346 41.57776</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="50">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O O O O O N N N N N N N N 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="50">-0.404397 -0.231760 -0.280294 -0.418867 -0.227001 -0.191936 -0.423399 -0.388372 -0.046288 0.057965 -0.410188 -0.019888 -0.033663 -0.610603 -0.133911 -0.393681 -0.485092 0.114201 0.163540 -0.019167 -0.562960 0.493140 0.179716 0.269042 -0.228981 -0.359453 -0.503982 -0.158510 0.177594 -0.423279 0.002844 0.160157 0.303805 0.281844 0.248022 0.272798 0.257149 0.371190 0.263420 0.230260 0.319905 0.280207 0.238928 0.233214 0.258732 0.330095 0.385861 0.376715 0.321417 0.363906</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O O N N N N N N N N 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="32">-0.018535 -0.231760 -0.280294 -0.042152 -0.227001 -0.191936 -0.052208 -0.068467 -0.046288 0.057965 -0.080093 -0.019888 -0.033663 0.074720 0.169894 0.136186 0.044855 0.114201 0.163540 -0.019167 -0.069280 0.493140 0.179716 0.269042 0.051226 -0.120525 -0.270768 -0.158510 0.177594 -0.164547 0.002844 0.160157</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.06615435e+00 2.40435723e+00 2.66716447e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.77155034e+02 6.40848278e+00 2.59678656e+02 -4.78774332e+00 1.90932528e+01 2.33390408e+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">-3.7810 -0.5147 -0.0012 -0.0007 0.0006 5.2454 8.5039 10.9953 16.2169</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="144">7.9056 10.8990 16.0780 17.5692 20.5505 32.6303 42.3156 47.0601 51.1653 58.9446 81.8485 90.1103 93.0735 116.7852 131.7303 144.4236 147.6955 183.6739 194.0683 198.1646 207.7105 241.7835 262.0112 284.3630 296.1358 312.4468 323.8861 327.4995 363.7294 374.5361 413.3243 419.3192 425.8448 430.6816 440.0632 466.1681 473.2119 499.0201 504.6988 512.7240 534.4146 540.2978 547.0836 556.9638 562.2235 581.2241 587.3449 608.0296 614.6104 629.7391 631.4328 637.3446 648.7645 649.0329 683.6816 687.8544 698.4312 721.2271 737.2444 746.4591 766.0066 783.4495 789.2637 816.0601 820.2585 836.2139 851.6068 875.6055 878.7779 900.6555 909.7363 923.9912 938.4710 970.7748 980.9403 988.1604 994.8849 1022.6736 1023.9105 1039.9622 1061.5876 1081.7371 1093.0568 1108.3854 1117.2781 1127.6514 1163.8506 1183.7912 1189.0207 1207.2513 1219.0419 1240.2762 1244.3514 1257.5827 1262.7800 1271.5925 1280.3878 1285.4442 1295.9127 1301.3372 1330.9610 1333.3190 1351.0541 1358.1570 1361.0108 1370.3473 1379.2082 1384.7527 1437.4255 1440.0764 1455.4994 1465.7963 1466.5926 1469.5963 1494.4526 1499.7224 1514.6932 1533.9046 1562.4002 1590.6100 1592.0797 1598.9145 1599.0207 1644.8380 1655.4673 1669.7859 2991.9797 3002.2745 3013.6992 3033.9182 3041.0589 3075.9756 3099.4204 3131.1800 3134.7237 3145.8083 3173.7685 3455.4512 3508.0026 3513.9801 3519.0804 3537.1605 3547.0735 3698.2983</array>
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                  <atom elementType="H"
                        id="a42"
                        x3="1.757945"
                        y3="1.783845"
                        z3="2.896785"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.398095"
                        y3="0.678386"
                        z3="3.660564"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.238243"
                        y3="-1.711795"
                        z3="0.000691"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.840605"
                        y3="-2.271004"
                        z3="-1.326225"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.123684"
                        y3="0.553385"
                        z3="-2.667292"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.770043"
                        y3="1.382386"
                        z3="-4.338606"/>
                  <atom elementType="H"
                        id="a48"
                        x3="8.42466"
                        y3="-2.993024"
                        z3="0.437306"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.909793"
                        y3="2.203709"
                        z3="-2.817968"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-8.503318"
                        y3="2.933449"
                        z3="-1.32866"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a48" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a41" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a46" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a50" order="S"/>
                  <bond atomRefs2="a14 a49" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">424.2425999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H18N8O6/c19-18-25-14-13(16(30)26-18)23-9(7-22-14)6-20-8-1-2-10(21-5-8)15(29)24-11(17(31)32)3-4-12(27)28/h1-2,5,7,11,20,24-25,27,31H,3-4,6,19H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,16,17,27,21,30,22,24,20,15,23,28,29,19,31,18,32,14,8,9,12,10,7,11,13,4,5,3,6,1,2/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2,26.2,28.1,29.1,30.1,32.1/rA:50OO1O1OO1O1NNN2N2NN2N2NCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s7;s15;s16;s1s2s15;s3s7;s9s19;s8;s8;s4s5s17;s10s21;s20;s22s25;s9s22;s10;s11s12s28;s12s24;s6s13s28;s11s13s14;s15;s16;s16;s17;s17;s7;s21;s21;s8;s25;s26;s27;s30;s11;s1;s4;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
