<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        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:run.date">
                  <scalar dataType="xsd:string">23-May-2024</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:nactiveatoms">
                  <scalar dataType="xsd:integer">39</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">39</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">SP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">b3lyp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">empiricaldispersion=gd3</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(pcm,solvent=ethanol)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scf=maxcyc=512</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.00777"
                        y3="-0.0221"
                        z3="1.01806"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.00627"
                        y3="-1.17956"
                        z3="0.12323"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.0021"
                        y3="-0.7152"
                        z3="-1.2205"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.09828"
                        y3="-2.54568"
                        z3="0.4010"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.03932"
                        y3="-1.59554"
                        z3="-2.28079"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.12403"
                        y3="-3.45104"
                        z3="-0.66517"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.18424"
                        y3="-2.91925"
                        z3="1.41328"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.08601"
                        y3="-2.96373"
                        z3="-1.96704"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.04925"
                        y3="-1.2715"
                        z3="-3.31351"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.1882"
                        y3="-4.5166"
                        z3="-0.48931"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.0117"
                        y3="-0.04927"
                        z3="2.43348"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.69363"
                        y3="0.9547"
                        z3="3.18652"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.66913"
                        y3="-1.08084"
                        z3="3.14831"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.70687"
                        y3="0.90753"
                        z3="4.56361"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.28342"
                        y3="1.70317"
                        z3="2.67161"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.68373"
                        y3="-1.08481"
                        z3="4.52718"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.25489"
                        y3="-1.81265"
                        z3="2.60577"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.00817"
                        y3="-0.10044"
                        z3="5.26478"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.2693"
                        y3="1.65034"
                        z3="5.12034"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.24198"
                        y3="-1.85111"
                        z3="5.05541"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.01372"
                        y3="1.16905"
                        z3="0.16854"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.08526"
                        y3="2.52377"
                        z3="0.4994"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.0067"
                        y3="0.75668"
                        z3="-1.19191"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.12192"
                        y3="3.46922"
                        z3="-0.53109"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.15837"
                        y3="2.85904"
                        z3="1.52609"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.05959"
                        y3="1.67697"
                        z3="-2.21715"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.1000"
                        y3="3.03218"
                        z3="-1.85104"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.08209"
                        y3="1.39247"
                        z3="-3.26123"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.18154"
                        y3="4.52737"
                        z3="-0.31378"/>
                  <atom elementType="C"
                        id="a30"
                        x3="0.01773"
                        y3="-0.1023"
                        z3="6.7623"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.7766"
                        y3="0.61032"
                        z3="7.11529"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.94211"
                        y3="0.22112"
                        z3="7.17691"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.27348"
                        y3="-1.08607"
                        z3="7.16403"/>
                  <atom elementType="N"
                        id="a34"
                        x3="0.14681"
                        y3="4.04341"
                        z3="-2.92782"/>
                  <atom elementType="O"
                        id="a35"
                        x3="0.1424"
                        y3="3.63828"
                        z3="-4.08909"/>
                  <atom elementType="O"
                        id="a36"
                        x3="0.18474"
                        y3="5.22798"
                        z3="-2.60152"/>
                  <atom elementType="N"
                        id="a37"
                        x3="-0.12299"
                        y3="-3.93307"
                        z3="-3.08205"/>
                  <atom elementType="O"
                        id="a38"
                        x3="-0.16781"
                        y3="-5.12906"
                        z3="-2.80158"/>
                  <atom elementType="O"
                        id="a39"
                        x3="-0.10418"
                        y3="-3.48411"
                        z3="-4.22693"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
               </bondArray>
               <formula concise="C20H13N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">332.22499999999985</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H13N2O4/c1-12-2-4-13(5-3-12)20-16-8-6-14(21(23)24)10-18(16)19-11-15(22(25)26)7-9-17(19)20/h2-11H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,14,16,12,13,6,24,4,22,5,26,18,11,8,27,2,21,3,23,1,37,34,38,39,35,36/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)(21,22)(23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:39nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s34;s34;s8;s37;s37;/rC:-.0078,-.0221,1.0181;.0063,-1.1796,.1232;.0021,-.7152,-1.2205;-.0983,-2.5457,.401;-.0393,-1.5955,-2.2808;-.124,-3.451,-.6652;-.1842,-2.9192,1.4133;-.086,-2.9637,-1.967;-.0493,-1.2715,-3.3135;-.1882,-4.5166,-.4893;-.0117,-.0493,2.4335;-.6936,.9547,3.1865;.6691,-1.0808,3.1483;-.7069,.9075,4.5636;-1.2834,1.7032,2.6716;.6837,-1.0848,4.5272;1.2549,-1.8127,2.6058;-.0082,-.1004,5.2648;-1.2693,1.6503,5.1203;1.242,-1.8511,5.0554;-.0137,1.169,.1685;.0853,2.5238,.4994;.0067,.7567,-1.1919;.1219,3.4692,-.5311;.1584,2.859,1.5261;.0596,1.677,-2.2172;.1,3.0322,-1.851;.0821,1.3925,-3.2612;.1815,4.5274,-.3138;.0177,-.1023,6.7623;.7766,.6103,7.1153;-.9421,.2211,7.1769;.2735,-1.0861,7.164;.1468,4.0434,-2.9278;.1424,3.6383,-4.0891;.1847,5.228,-2.6015;-.123,-3.9331,-3.0821;-.1678,-5.1291,-2.8016;-.1042,-3.4841,-4.2269;</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-195515.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">nprocshared=24</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=41GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=ethano</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/38=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2201,72=4,74=-5,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=512,38=5,53=4/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=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">Single point</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">12 12 12 12 12 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 12 1 1 12 1 1 1 14 16 16 14 16 16</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 15.9949146 14.0030740 15.9949146 15.9949146</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 0 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 0 1 1 0 1 1 1 2 0 0 2 0 0</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="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:integer" dictRef="cc:uniqatoms">39</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>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
               </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="8">NBasis= 650 RedAO= T EigKep= 1.08D-06 NBF= 650</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 640 1.00D-06 EigRej= 8.50D-07 NBFU= 640</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0384607138</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">UFF</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Ethanol</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">24.852000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.852593</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-0.007766"
                                 y3="-0.022097"
                                 z3="1.018063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.006268"
                                 y3="-1.17956"
                                 z3="0.123229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.002098"
                                 y3="-0.715204"
                                 z3="-1.220497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.098276"
                                 y3="-2.54568"
                                 z3="0.400997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.039316"
                                 y3="-1.595544"
                                 z3="-2.280786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.124029"
                                 y3="-3.451035"
                                 z3="-0.665171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-0.184243"
                                 y3="-2.919245"
                                 z3="1.413279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.086006"
                                 y3="-2.963732"
                                 z3="-1.967037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.049253"
                                 y3="-1.271503"
                                 z3="-3.313507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.188201"
                                 y3="-4.516603"
                                 z3="-0.489305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.011702"
                                 y3="-0.049267"
                                 z3="2.433478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.693631"
                                 y3="0.954701"
                                 z3="3.186522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.669125"
                                 y3="-1.080836"
                                 z3="3.14831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.70687"
                                 y3="0.907531"
                                 z3="4.563613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.283424"
                                 y3="1.703174"
                                 z3="2.671612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.683727"
                                 y3="-1.084812"
                                 z3="4.527179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.254892"
                                 y3="-1.812649"
                                 z3="2.605766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.008174"
                                 y3="-0.100442"
                                 z3="5.264775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.269297"
                                 y3="1.650342"
                                 z3="5.120342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.24198"
                                 y3="-1.85111"
                                 z3="5.055413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.013718"
                                 y3="1.169045"
                                 z3="0.168543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.085258"
                                 y3="2.52377"
                                 z3="0.499398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.006702"
                                 y3="0.756675"
                                 z3="-1.191905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.121917"
                                 y3="3.469217"
                                 z3="-0.531091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.158373"
                                 y3="2.859038"
                                 z3="1.526093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.059593"
                                 y3="1.676967"
                                 z3="-2.217149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.099999"
                                 y3="3.032177"
                                 z3="-1.85104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.082088"
                                 y3="1.392474"
                                 z3="-3.261233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.18154"
                                 y3="4.527369"
                                 z3="-0.313782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.017725"
                                 y3="-0.102296"
                                 z3="6.762296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.7766"
                                 y3="0.610319"
                                 z3="7.115291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.942113"
                                 y3="0.22112"
                                 z3="7.176909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.273478"
                                 y3="-1.086072"
                                 z3="7.164031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a34"
                                 x3="0.146812"
                                 y3="4.043414"
                                 z3="-2.927816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a35"
                                 x3="0.142395"
                                 y3="3.63828"
                                 z3="-4.089088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a36"
                                 x3="0.18474"
                                 y3="5.227979"
                                 z3="-2.601521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a37"
                                 x3="-0.122985"
                                 y3="-3.933072"
                                 z3="-3.08205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a38"
                                 x3="-0.167807"
                                 y3="-5.129057"
                                 z3="-2.801576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a39"
                                 x3="-0.10418"
                                 y3="-3.484109"
                                 z3="-4.226928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a34" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                        </bondArray>
                        <formula concise="C20H13N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">332.22499999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C20H13N2O4/c1-12-2-4-13(5-3-12)20-16-8-6-14(21(23)24)10-18(16)19-11-15(22(25)26)7-9-17(19)20/h2-11H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,14,16,12,13,6,24,4,22,5,26,18,11,8,27,2,21,3,23,1,37,34,38,39,35,36/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)(21,22)(23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:39nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s34;s34;s8;s37;s37;/rC:-.0078,-.0221,1.0181;.0063,-1.1796,.1232;.0021,-.7152,-1.2205;-.0983,-2.5457,.401;-.0393,-1.5955,-2.2808;-.124,-3.451,-.6652;-.1842,-2.9192,1.4133;-.086,-2.9637,-1.967;-.0493,-1.2715,-3.3135;-.1882,-4.5166,-.4893;-.0117,-.0493,2.4335;-.6936,.9547,3.1865;.6691,-1.0808,3.1483;-.7069,.9075,4.5636;-1.2834,1.7032,2.6716;.6837,-1.0848,4.5272;1.2549,-1.8126,2.6058;-.0082,-.1004,5.2648;-1.2693,1.6503,5.1203;1.242,-1.8511,5.0554;-.0137,1.169,.1685;.0853,2.5238,.4994;.0067,.7567,-1.1919;.1219,3.4692,-.5311;.1584,2.859,1.5261;.0596,1.677,-2.2171;.1,3.0322,-1.851;.0821,1.3925,-3.2612;.1815,4.5274,-.3138;.0177,-.1023,6.7623;.7766,.6103,7.1153;-.9421,.2211,7.1769;.2735,-1.0861,7.164;.1468,4.0434,-2.9278;.1424,3.6383,-4.0891;.1847,5.228,-2.6015;-.123,-3.9331,-3.0821;-.1678,-5.1291,-2.8016;-.1042,-3.4841,-4.2269;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 1.463094 0.000000 2.343426 1.421704 0.000000 2.599506 1.397987 2.447440 0.000000 3.655015 2.440166 1.378741 2.845733 0.000000 3.821572 2.407935 2.794471 1.398944 2.461754 0.000000 2.929301 2.174173 3.439374 1.082431 3.926742 2.146248 0.000000 4.191677 2.749727 2.370857 2.404684 1.404477 1.390599 3.382036 0.000000 4.508352 3.438414 2.166286 3.927273 1.082411 3.430690 5.007572 2.162862 0.000000 4.743975 3.398363 3.875757 2.164547 3.429892 1.081888 2.484229 2.146053 4.304195 0.000000 1.415681 2.571991 3.714188 3.220334 4.961453 4.602854 3.050795 5.278651 5.875637 5.341433 0.000000 2.475229 3.798512 4.763868 4.512900 6.068223 5.879668 4.290842 6.502499 6.900839 6.610774 1.428305 0.000000 2.473269 3.098426 4.434533 3.206618 5.499263 4.559559 2.668017 5.502935 6.504422 5.076588 1.427811 2.449893 0.000000 3.731471 4.957976 6.049118 5.442649 7.318252 6.832056 4.984171 7.617187 8.199370 7.431166 2.436431 1.377962 2.801794 0.000000 2.708890 4.058043 4.759163 4.961152 6.079111 6.248535 4.915115 6.688115 6.796582 7.062332 2.178310 1.083144 3.433715 2.131931 0.000000 3.731142 4.456759 5.799742 4.446464 6.865277 5.762984 3.716839 6.804239 7.877085 6.140241 2.437121 2.802515 1.378952 2.429921 3.884029 0.000000 2.705768 2.850062 4.173029 2.688755 5.059694 3.909573 2.172024 4.902400 6.085345 4.355841 2.177948 3.433984 1.083064 3.883433 4.336865 2.132558 0.000000 4.247435 5.253589 6.514353 5.444598 7.692320 6.812060 4.776052 7.778406 8.657944 7.255641 2.831762 2.429468 2.428854 1.412733 3.406433 1.411297 3.405483 0.000000 4.606214 5.882733 6.886109 6.422625 8.174676 7.797939 5.983376 8.539368 9.008634 8.406433 3.418984 2.134237 3.886608 1.085375 2.449341 3.412801 4.968594 2.162530 0.000000 4.605144 5.128782 6.497279 4.893087 7.451634 6.095147 4.054647 7.232999 8.487759 6.316183 3.419488 3.887405 2.135071 3.413207 4.969216 1.085306 2.449983 2.161378 4.309396 0.000000 1.463058 2.349127 2.340956 3.722951 3.693619 4.695997 4.276980 4.652502 4.252318 5.726238 2.571812 3.101036 3.795688 4.457072 2.857062 4.956209 4.054618 5.251972 5.131125 5.880443 0.000000 2.599828 3.723224 3.668229 5.073726 4.971287 6.090839 5.525778 6.018747 5.381490 7.114715 3.220339 3.207691 4.511188 4.444945 2.695400 5.440868 4.960782 5.440959 4.893957 6.421437 1.398049 0.000000 2.343214 2.340637 1.472164 3.667957 2.592434 4.242566 4.509527 3.801428 2.935614 5.323448 3.713931 4.438502 4.759487 5.801545 4.181752 6.046268 4.752022 6.513339 6.501636 6.881529 1.421719 2.447305 0.000000 3.821776 4.696024 4.242525 6.090670 5.360898 6.925919 6.684815 6.594544 5.499597 7.991948 4.602853 4.561640 5.877109 5.762389 3.918060 6.829415 6.246728 6.808190 6.097744 7.795476 2.408044 1.398972 2.794250 0.000000 2.930296 4.278018 4.510364 5.526544 5.862995 6.685687 5.789531 6.794581 6.366020 7.653889 3.051313 2.666352 4.291278 3.712621 2.174170 4.983620 4.918608 4.771164 4.051890 5.984630 2.174542 1.082522 3.439542 2.146079 0.000000 3.654853 3.693232 2.592123 4.970951 3.274624 5.360854 5.862135 4.649714 3.147590 6.434839 4.961179 5.503515 6.063428 6.867185 5.069947 7.314569 6.071793 7.690446 7.456905 8.169181 2.440263 2.845586 1.378717 2.461470 3.926692 0.000000 4.191892 4.652446 3.801320 6.018594 4.649720 6.594582 6.793820 5.999915 4.547829 7.676032 5.278718 5.506613 6.498791 6.805360 4.912687 7.613936 6.683505 7.775592 7.237721 8.535204 2.750074 2.404840 2.370880 1.390593 3.382072 1.404373 0.000000 4.507933 4.251552 2.934844 5.380847 3.147105 5.499236 6.364976 4.547497 2.667725 6.532521 5.875130 6.508988 6.895224 7.879457 6.095884 8.195015 6.787486 8.656198 8.493735 9.001821 3.438381 3.927109 2.166112 3.430470 5.007506 1.082383 2.162774 0.000000 4.744185 5.726320 5.323430 7.114579 6.434901 7.991982 7.653012 7.676029 6.532881 9.053228 5.341383 5.077599 6.608766 6.138524 4.362886 7.428571 7.061988 7.250719 6.317588 8.404629 3.398397 2.164472 3.875539 1.081880 2.483748 3.429646 2.146022 4.304059 0.000000 5.744849 6.725908 8.006303 6.815402 9.165717 8.148706 6.048800 9.186938 10.143635 8.492010 4.329243 3.795975 3.800363 2.525667 4.656867 2.530740 4.661827 1.497746 2.724735 2.733240 6.715272 6.791515 8.000454 8.121580 6.017234 9.154123 9.166310 10.134575 8.457630 0.000000 6.179917 7.258513 8.475979 7.470441 9.685960 8.822773 6.774510 9.798296 10.629352 9.222042 4.793313 4.208967 4.313756 2.966493 5.018398 3.095225 5.141532 2.132009 3.040915 3.243194 7.013850 6.921654 8.344080 8.189571 6.056243 9.420524 9.312265 10.429111 8.419531 1.099235 0.000000 6.234063 7.253670 8.502039 7.367512 9.672813 8.697827 6.607245 9.720491 10.633624 9.043519 4.841375 4.064858 4.529988 2.712161 4.755069 3.371926 5.464284 2.152185 2.525706 3.683089 7.132859 7.137706 8.439438 8.431818 6.332567 9.558830 9.512723 10.553477 8.713026 1.094436 1.763306 0.000000 6.243722 7.046491 8.397113 6.928729 9.463719 8.188252 6.053196 9.329053 10.484147 8.399717 4.851229 4.573908 4.035168 3.420191 5.512319 2.668575 4.718990 2.158233 3.747637 2.443266 7.355602 7.581802 8.560873 8.943631 6.882114 9.781956 9.912698 10.717553 9.350768 1.092985 1.770099 1.785099 0.000000 5.667648 6.050462 5.057700 7.386286 5.679009 7.833242 8.211780 7.076538 5.332499 8.906877 6.746750 6.901567 7.965554 8.166030 6.235054 9.064432 8.132764 9.182272 8.514987 9.983824 4.227908 3.749520 3.719633 2.464673 4.608708 2.472393 1.477917 2.672609 2.658682 10.540486 10.632346 10.858230 11.321354 0.000000 6.285213 6.401072 5.215489 7.645924 5.540387 7.877346 8.566439 6.938431 4.974357 8.920193 7.494372 7.799682 8.656063 9.113039 7.175281 9.840767 8.704674 10.074496 9.526719 10.722145 4.924319 4.722245 4.088487 3.562070 5.669015 2.712519 2.319055 2.394290 3.878782 11.478675 11.623634 11.822683 12.205301 1.229921 0.000000 6.379792 6.965104 6.104262 8.338164 6.834730 8.897757 9.090216 8.220706 6.542549 9.977846 7.296515 7.248026 8.549639 8.414296 6.510429 9.535129 8.822217 9.503047 8.633706 10.481407 4.918088 4.115622 4.691617 2.717328 4.759178 3.573946 2.322057 3.893181 2.392617 10.775936 10.774485 11.043375 11.629322 1.229269 2.177566 0.000000 5.667445 4.227570 3.719637 3.749278 2.472461 2.464481 4.608642 1.477918 2.672631 2.658400 6.746657 7.969376 6.897831 9.067994 8.137476 8.164786 6.224628 9.185408 9.988382 8.509759 6.050611 7.386538 5.057983 7.833342 8.212606 5.679254 7.076708 5.332504 8.907026 10.564364 11.199885 11.098402 10.641652 7.982538 7.642638 9.178805 0.000000 6.379365 4.917653 4.691564 4.115233 3.573996 2.716965 4.759048 2.322020 3.893180 2.392094 7.296193 8.552539 7.244977 9.538186 8.824951 8.413779 6.500922 9.506759 10.484766 8.629294 6.965015 8.338239 6.104370 8.897716 9.090917 6.834854 8.220765 6.542484 9.977862 10.806035 11.496808 11.348749 10.763540 9.178733 8.866798 10.364965 1.229250 0.000000 6.285281 4.924125 4.088613 4.722115 2.712629 3.561966 5.668987 2.319101 2.394364 3.878522 7.494511 8.660816 7.795374 9.844966 8.711393 9.111082 7.164256 10.077244 10.728073 9.520540 6.401577 7.646480 5.216120 7.877758 8.567479 5.541005 6.938913 4.974769 8.920657 11.498459 12.090742 12.019915 11.646766 7.642924 7.127989 8.867125 1.229905 2.177506 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1917499 0.1541882 0.0864297</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= 646 646 648 648 649 MxSgAt= 39 MxSgA2= 39.</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">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">-1179.69790512910</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.92592612586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.228020996762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1180.29912680789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.373200682026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1180.32275235944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023625551549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1180.32903876197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006286402536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1180.32959399621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000555234239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1180.32973844853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000144452315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1180.32975764273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019194198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1180.32975927335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001630624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1180.32975941337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000140023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1180.32975945638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1180.32975945929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1180.32975945999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1180.32975946020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1180.32975946025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1180.32975946</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.175376782682e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.894569698359e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.454654908250e+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=     1657516 IEndB=     1657516 NGot=  5502926848 MDV=  5501990153</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  5501990153 LenY=  5501532501</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 512 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>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3940.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-05-23T09:32:59.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-14.58742 -10.29746 -10.28434 -10.28432 -10.25140 -10.24905 -10.24890 -10.24887 -10.24769 -10.24738 -10.24432 -10.24432 -10.24001 -10.23996 -10.23697 -10.23696 -10.23625 -10.23565 -10.21890 -10.21879 -10.19268 -1.26682 -1.26679 -1.09418 -1.09417 -0.96718 -0.92570 -0.91929 -0.89328 -0.84819 -0.84157 -0.82423 -0.80131 -0.79411 -0.79299 -0.74415 -0.73644 -0.69623 -0.68696 -0.66019 -0.64676 -0.64525 -0.62068 -0.61875 -0.60008 -0.58040 -0.57469 -0.57107 -0.57096 -0.55501 -0.55281 -0.54835 -0.52735 -0.51324 -0.51102 -0.50047 -0.49827 -0.48851 -0.48777 -0.47483 -0.47387 -0.46540 -0.45218 -0.45114 -0.43533 -0.41963 -0.41850 -0.41446 -0.40661 -0.40447 -0.39184 -0.38345 -0.36493 -0.35328 -0.35290 -0.35231 -0.35210 -0.34137 -0.33434 -0.33390 -0.31626 -0.30716 -0.29670 -0.28373</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="551">-0.19675 -0.13075 -0.11884 -0.09182 -0.06441 -0.05739 -0.04630 -0.01649 -0.00976 -0.00111 0.00313 0.00480 0.01678 0.02041 0.02085 0.02923 0.03153 0.03370 0.03963 0.04218 0.04767 0.04855 0.05700 0.05747 0.06038 0.06617 0.06751 0.07885 0.08108 0.08265 0.08818 0.09108 0.09473 0.09613 0.09878 0.10380 0.10692 0.11025 0.11147 0.11298 0.11503 0.11902 0.11996 0.12189 0.12936 0.13111 0.13464 0.13705 0.14049 0.14165 0.14280 0.14860 0.14914 0.15070 0.15129 0.15534 0.15878 0.16006 0.16999 0.17008 0.17327 0.17740 0.17875 0.17916 0.18102 0.18244 0.18647 0.19062 0.19147 0.19233 0.19339 0.19668 0.20021 0.20372 0.20683 0.20809 0.21111 0.21422 0.21476 0.21890 0.22298 0.22405 0.22726 0.22874 0.22978 0.23919 0.24081 0.24391 0.24469 0.24638 0.24911 0.25155 0.25297 0.25468 0.26054 0.26191 0.26408 0.26484 0.26792 0.27175 0.27563 0.27648 0.28111 0.28295 0.28549 0.29095 0.29131 0.29305 0.29578 0.30499 0.30680 0.30867 0.31188 0.31478 0.31589 0.32085 0.32278 0.32391 0.32637 0.32824 0.33535 0.33919 0.34868 0.35364 0.35518 0.36342 0.36405 0.37181 0.38460 0.38704 0.39955 0.40141 0.40165 0.40892 0.41453 0.41876 0.42611 0.43511 0.44019 0.44614 0.45204 0.45821 0.46443 0.47865 0.48349 0.48919 0.49032 0.50413 0.50521 0.51545 0.51628 0.51922 0.52552 0.53147 0.53506 0.54274 0.54505 0.55643 0.55768 0.55982 0.56604 0.57055 0.57879 0.58408 0.58920 0.59200 0.59582 0.60564 0.61157 0.61630 0.61757 0.62320 0.62484 0.62866 0.63101 0.63414 0.63696 0.64016 0.64646 0.64791 0.65533 0.65599 0.66833 0.67638 0.67985 0.68229 0.68884 0.69025 0.69154 0.69592 0.69913 0.71154 0.71432 0.71898 0.72467 0.73226 0.74196 0.74454 0.74940 0.76193 0.76888 0.78972 0.79398 0.80445 0.80673 0.81539 0.81988 0.82463 0.83033 0.84637 0.85532 0.85720 0.86865 0.87004 0.87612 0.87741 0.87963 0.88136 0.88586 0.89435 0.90595 0.90915 0.91179 0.91821 0.92411 0.92823 0.93501 0.94481 0.94646 0.95137 0.95747 0.96166 0.96729 0.97145 0.98137 0.98423 0.98521 1.00822 1.01058 1.01746 1.03001 1.03095 1.03821 1.04100 1.04365 1.05843 1.06288 1.06772 1.07301 1.07752 1.08358 1.09257 1.09776 1.10948 1.12306 1.13760 1.15504 1.15805 1.16812 1.17353 1.18050 1.18740 1.19433 1.19459 1.20618 1.21140 1.22853 1.23523 1.26161 1.27042 1.27569 1.29065 1.29920 1.30849 1.32818 1.34003 1.34378 1.37196 1.38649 1.39388 1.41312 1.41419 1.42020 1.43160 1.44873 1.45802 1.47700 1.47928 1.48448 1.48783 1.49422 1.50687 1.51782 1.51925 1.52534 1.53359 1.53587 1.53709 1.53884 1.54121 1.55832 1.56908 1.57321 1.57546 1.58517 1.60607 1.61103 1.63228 1.64147 1.65242 1.65444 1.66837 1.67565 1.67652 1.68164 1.69019 1.70354 1.71325 1.71782 1.73205 1.74529 1.75218 1.75434 1.75870 1.77592 1.77979 1.78381 1.79908 1.80283 1.80483 1.81547 1.83672 1.83894 1.84742 1.85984 1.86542 1.86732 1.87858 1.88073 1.88778 1.90118 1.91185 1.91845 1.92288 1.92507 1.92620 1.94490 1.94706 1.95535 1.95988 1.97394 1.98027 1.99917 2.00800 2.01858 2.03400 2.03631 2.04659 2.05595 2.07659 2.07829 2.08555 2.10183 2.11066 2.14307 2.15572 2.16559 2.19071 2.19523 2.21191 2.21825 2.23385 2.23732 2.24690 2.25870 2.29580 2.30124 2.31182 2.32006 2.34309 2.36008 2.36382 2.38076 2.38533 2.39981 2.40705 2.42624 2.43113 2.43563 2.44366 2.44793 2.48355 2.50220 2.52845 2.54345 2.56238 2.57756 2.58776 2.59840 2.60033 2.60719 2.61379 2.62426 2.64292 2.65535 2.66430 2.67114 2.67222 2.68577 2.71487 2.71804 2.72730 2.73418 2.73642 2.74205 2.74413 2.75224 2.75677 2.75887 2.76434 2.77366 2.77755 2.78542 2.79006 2.79599 2.80015 2.80436 2.80974 2.81179 2.82210 2.83109 2.84166 2.85427 2.86394 2.86979 2.87858 2.87996 2.88912 2.89694 2.90688 2.91441 2.91559 2.92573 2.93878 2.95858 2.97448 2.98590 3.01707 3.04360 3.05143 3.07050 3.07986 3.08278 3.14862 3.15829 3.16842 3.17592 3.18136 3.20734 3.21115 3.25067 3.25571 3.28056 3.29513 3.29782 3.33599 3.33867 3.33889 3.34748 3.37455 3.40222 3.42344 3.44944 3.48745 3.50162 3.51011 3.52699 3.54793 3.55068 3.58954 3.60851 3.63163 3.65362 3.65493 3.67294 3.74460 3.75282 3.75530 3.77388 3.77540 3.78994 3.79148 3.80222 3.80975 3.89921 3.96615 4.02868 4.06044 4.10343 4.11866 4.16298 4.20984 4.28522 4.41768 4.50571 4.52240 4.52363 4.68753 4.68961 4.71607 4.77459 4.78211 4.81116 4.95918 4.96341 4.98530 4.98696 5.08484 5.08977 5.13895 5.15154 5.69877 5.71113 6.22051 6.22641 23.43881 23.63761 23.64181 23.81752 23.86582 23.87054 23.88492 23.89122 23.89894 23.90456 23.95225 23.97233 23.99359 23.99745 24.05584 24.06485 24.07610 24.11591 24.12953 24.13817 35.36850 35.37692 49.86523 49.86797 49.96475 49.96593</array>
                  </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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">C C C C C C H C H H C C C C H C H C H H C C C C H C C H H C H H H N O O N O O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">0.774038 0.550005 1.147985 -0.413476 -0.521789 -0.213813 0.194202 -0.791434 0.192183 0.192602 1.028808 -0.471264 -0.507249 -0.638973 0.186889 -0.712569 0.187303 0.575490 0.171469 0.170607 0.509234 -0.398822 1.126704 -0.212435 0.194131 -0.531869 -0.797425 0.191998 0.192536 -0.519201 0.209318 0.176084 0.170962 -0.162955 -0.028994 -0.014197 -0.162713 -0.014342 -0.029030</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0106 -0.2516 17.8789</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">17.8806</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-143.4480 -160.2889 -101.5249</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.5069 0.3360 -0.4351</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.3607 -25.2016 33.5624 -5.5069 0.3360 -0.4351</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1.2259 -11.8745 484.4953 -0.1725 0.9952 -11.3956 1.0862 3.6196 203.6727 -13.1990</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-248.8044 -7371.9810 -6594.6698 -44.7711 3.2168 -92.3017 22.6775 20.4228 -22.4267 -1049.9032 -1378.4802 -3041.3913 9.7176 11.7302 -124.6298</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-KIMIK2210</scalar>
                           <formula concise="C 20.0 H 13.0 N 2.0 O 4.0" formalCharge="0">
                              <atomArray count="20.0 13.0 2.0 4.0" elementType="C H N O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">EGARCIAP</scalar>
                           <scalar dataType="xsd:date">2024-05-23T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Single point</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">1</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=EM64L-G09RevD.01</scalar>
                           <scalar dataType="xsd:string">HF=-1180.3297595</scalar>
                           <scalar dataType="xsd:string">RMSD=9.593e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=-0.0004516,-0.0979368,7.0163535</scalar>
                           <scalar dataType="xsd:string">Quadrupole=-6.2160018,-18.7368049,24.9528067,-4.0942365,0.2498245,-0.3234854</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C20H13N2O4)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="C" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.007766</scalar>
                           <scalar dataType="xsd:string">-0.022097</scalar>
                           <scalar dataType="xsd:string">1.018063</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.006268</scalar>
                           <scalar dataType="xsd:string">-1.17956</scalar>
                           <scalar dataType="xsd:string">0.123229</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.002098</scalar>
                           <scalar dataType="xsd:string">-0.715204</scalar>
                           <scalar dataType="xsd:string">-1.220497</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.098276</scalar>
                           <scalar dataType="xsd:string">-2.54568</scalar>
                           <scalar dataType="xsd:string">0.400997</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.039316</scalar>
                           <scalar dataType="xsd:string">-1.595544</scalar>
                           <scalar dataType="xsd:string">-2.280786</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.124029</scalar>
                           <scalar dataType="xsd:string">-3.451035</scalar>
                           <scalar dataType="xsd:string">-0.665171</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.184243</scalar>
                           <scalar dataType="xsd:string">-2.919245</scalar>
                           <scalar dataType="xsd:string">1.413279</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a8"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.086006</scalar>
                           <scalar dataType="xsd:string">-2.963732</scalar>
                           <scalar dataType="xsd:string">-1.967037</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a9"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.049253</scalar>
                           <scalar dataType="xsd:string">-1.271503</scalar>
                           <scalar dataType="xsd:string">-3.313507</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a10"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.188201</scalar>
                           <scalar dataType="xsd:string">-4.516603</scalar>
                           <scalar dataType="xsd:string">-0.489305</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a11"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.011702</scalar>
                           <scalar dataType="xsd:string">-0.049267</scalar>
                           <scalar dataType="xsd:string">2.433478</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a12"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.693631</scalar>
                           <scalar dataType="xsd:string">0.954701</scalar>
                           <scalar dataType="xsd:string">3.186522</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a13"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.669125</scalar>
                           <scalar dataType="xsd:string">-1.080836</scalar>
                           <scalar dataType="xsd:string">3.14831</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a14"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.70687</scalar>
                           <scalar dataType="xsd:string">0.907531</scalar>
                           <scalar dataType="xsd:string">4.563613</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a15"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.283424</scalar>
                           <scalar dataType="xsd:string">1.703174</scalar>
                           <scalar dataType="xsd:string">2.671612</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a16"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.683727</scalar>
                           <scalar dataType="xsd:string">-1.084812</scalar>
                           <scalar dataType="xsd:string">4.527179</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a17"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.254892</scalar>
                           <scalar dataType="xsd:string">-1.812649</scalar>
                           <scalar dataType="xsd:string">2.605766</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a18"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.008174</scalar>
                           <scalar dataType="xsd:string">-0.100442</scalar>
                           <scalar dataType="xsd:string">5.264775</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a19"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.269297</scalar>
                           <scalar dataType="xsd:string">1.650342</scalar>
                           <scalar dataType="xsd:string">5.120342</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a20"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.24198</scalar>
                           <scalar dataType="xsd:string">-1.85111</scalar>
                           <scalar dataType="xsd:string">5.055413</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a21"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.013718</scalar>
                           <scalar dataType="xsd:string">1.169045</scalar>
                           <scalar dataType="xsd:string">0.168543</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a22"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.085258</scalar>
                           <scalar dataType="xsd:string">2.52377</scalar>
                           <scalar dataType="xsd:string">0.499398</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a23"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.006702</scalar>
                           <scalar dataType="xsd:string">0.756675</scalar>
                           <scalar dataType="xsd:string">-1.191905</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a24"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.121917</scalar>
                           <scalar dataType="xsd:string">3.469217</scalar>
                           <scalar dataType="xsd:string">-0.531091</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a25"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.158373</scalar>
                           <scalar dataType="xsd:string">2.859038</scalar>
                           <scalar dataType="xsd:string">1.526093</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a26"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.059593</scalar>
                           <scalar dataType="xsd:string">1.676967</scalar>
                           <scalar dataType="xsd:string">-2.217149</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a27"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.099999</scalar>
                           <scalar dataType="xsd:string">3.032177</scalar>
                           <scalar dataType="xsd:string">-1.85104</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a28"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.082088</scalar>
                           <scalar dataType="xsd:string">1.392474</scalar>
                           <scalar dataType="xsd:string">-3.261233</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a29"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.18154</scalar>
                           <scalar dataType="xsd:string">4.527369</scalar>
                           <scalar dataType="xsd:string">-0.313782</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a30"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.017725</scalar>
                           <scalar dataType="xsd:string">-0.102296</scalar>
                           <scalar dataType="xsd:string">6.762296</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a31"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.7766</scalar>
                           <scalar dataType="xsd:string">0.610319</scalar>
                           <scalar dataType="xsd:string">7.115291</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a32"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.942113</scalar>
                           <scalar dataType="xsd:string">0.22112</scalar>
                           <scalar dataType="xsd:string">7.176909</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a33"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.273478</scalar>
                           <scalar dataType="xsd:string">-1.086072</scalar>
                           <scalar dataType="xsd:string">7.164031</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="N" id="a34"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.146812</scalar>
                           <scalar dataType="xsd:string">4.043414</scalar>
                           <scalar dataType="xsd:string">-2.927816</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a35"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.142395</scalar>
                           <scalar dataType="xsd:string">3.63828</scalar>
                           <scalar dataType="xsd:string">-4.089088</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a36"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.18474</scalar>
                           <scalar dataType="xsd:string">5.227979</scalar>
                           <scalar dataType="xsd:string">-2.601521</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="N" id="a37"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.122985</scalar>
                           <scalar dataType="xsd:string">-3.933072</scalar>
                           <scalar dataType="xsd:string">-3.08205</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a38"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.167807</scalar>
                           <scalar dataType="xsd:string">-5.129057</scalar>
                           <scalar dataType="xsd:string">-2.801576</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a39"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.10418</scalar>
                           <scalar dataType="xsd:string">-3.484109</scalar>
                           <scalar dataType="xsd:string">-4.226928</scalar>
                        </list>
                     </module>
                  </list>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
