<?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:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        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="orca.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">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="39">0 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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="39">N H C C H H O C C O N H H H C C O H O H N H H H C H H C C C C H C H C H H O H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="39">1 2 3 3 2 2 4 3 3 4 1 2 2 2 3 3 4 2 4 2 1 2 2 2 3 2 2 3 3 3 3 2 3 2 3 2 2 4 2</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-2.876976"
                        y3="-2.278746"
                        z3="-0.172634"/>
                  <atom elementType="H"
                        id="a2"
                        x3="-3.316363"
                        y3="-1.817351"
                        z3="-0.969292"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-3.595463"
                        y3="-3.360757"
                        z3="0.472852"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.01027"
                        y3="-4.4509"
                        z3="-0.510075"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-2.930701"
                        y3="-3.793323"
                        z3="1.239117"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-4.498122"
                        y3="-2.989708"
                        z3="0.990693"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.69558"
                        y3="-4.496939"
                        z3="-1.686886"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.61641"
                        y3="-1.934809"
                        z3="0.160792"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.96077"
                        y3="-0.859249"
                        z3="-0.697409"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-1.009795"
                        y3="-2.505286"
                        z3="1.093543"/>
                  <atom elementType="N"
                        id="a11"
                        x3="0.0000"
                        y3="0.0000"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.734787"
                        y3="-0.206554"
                        z3="-1.131359"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.483445"
                        y3="-1.375168"
                        z3="-1.546421"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.309691"
                        y3="0.973426"
                        z3="0.063458"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.392943"
                        y3="0.0000"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.20736"
                        y3="-1.303675"
                        z3="0.204408"/>
                  <atom elementType="O"
                        id="a17"
                        x3="2.015437"
                        y3="1.050314"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.145173"
                        y3="-0.930625"
                        z3="0.643056"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-4.778422"
                        y3="-5.359191"
                        z3="0.097439"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.027414"
                        y3="-6.044593"
                        z3="-0.560812"/>
                  <atom elementType="N"
                        id="a21"
                        x3="1.551436"
                        y3="-2.152916"
                        z3="1.275962"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.010018"
                        y3="-3.073122"
                        z3="1.350808"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.646617"
                        y3="-1.692706"
                        z3="2.193412"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.459338"
                        y3="-2.305785"
                        z3="1.139575"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.594703"
                        y3="-2.132567"
                        z3="-1.045855"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.252781"
                        y3="-2.952715"
                        z3="-0.696833"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.229067"
                        y3="-1.46789"
                        z3="-1.655237"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.445893"
                        y3="-2.662798"
                        z3="-1.867142"/>
                  <atom elementType="C"
                        id="a29"
                        x3="1.073112"
                        y3="-2.03497"
                        z3="-3.075606"/>
                  <atom elementType="C"
                        id="a30"
                        x3="0.657992"
                        y3="-3.738646"
                        z3="-1.412936"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-0.099078"
                        y3="-2.392227"
                        z3="-3.748444"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.693167"
                        y3="-1.22591"
                        z3="-3.477589"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-0.522512"
                        y3="-4.100606"
                        z3="-2.066734"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.957169"
                        y3="-4.311112"
                        z3="-0.526712"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-0.943626"
                        y3="-3.391551"
                        z3="-3.214666"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.398786"
                        y3="-1.887785"
                        z3="-4.671367"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.127803"
                        y3="-4.931815"
                        z3="-1.695259"/>
                  <atom elementType="O"
                        id="a38"
                        x3="-2.117132"
                        y3="-3.631143"
                        z3="-3.831217"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.692931"
                        y3="-4.157895"
                        z3="-3.233605"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
               </bondArray>
               <formula concise="C13H18N3O5">
                  <atomArray count="13 18 3 5" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">278.1561999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.167000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.833000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.300000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1227</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">YGG-H_ct_027_OptFreq</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">156</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">903</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1824.2499624612 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-14 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-06 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7.214e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.282 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.147 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.438 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.167000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.833000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.300000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1227</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">YGG-H_ct_027_OptFreq</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">156</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">903</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1829.1647864989 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-14 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-06 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.514e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.278 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.136 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.421 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-2.876976"
                                 y3="-2.278746"
                                 z3="-0.172634">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-3.316363"
                                 y3="-1.817351"
                                 z3="-0.969292">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.595463"
                                 y3="-3.360757"
                                 z3="0.472852">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.01027"
                                 y3="-4.4509"
                                 z3="-0.510075">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="-2.930701"
                                 y3="-3.793323"
                                 z3="1.239117">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-4.498122"
                                 y3="-2.989708"
                                 z3="0.990693">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.69558"
                                 y3="-4.496939"
                                 z3="-1.686886">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.61641"
                                 y3="-1.934809"
                                 z3="0.160792">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.96077"
                                 y3="-0.859249"
                                 z3="-0.697409">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.009795"
                                 y3="-2.505286"
                                 z3="1.093543">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="0.0000"
                                 y3="0.0000"
                                 z3="0.0000">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.734787"
                                 y3="-0.206554"
                                 z3="-1.131359">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.483445"
                                 y3="-1.375168"
                                 z3="-1.546421">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.309691"
                                 y3="0.973426"
                                 z3="0.063458">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.392943"
                                 y3="0.0000"
                                 z3="0.0000">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.20736"
                                 y3="-1.303675"
                                 z3="0.204408">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.015437"
                                 y3="1.050314"
                                 z3="0.0000">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.145173"
                                 y3="-0.930625"
                                 z3="0.643056">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.778422"
                                 y3="-5.359191"
                                 z3="0.097439">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.027414"
                                 y3="-6.044593"
                                 z3="-0.560812">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a21"
                                 x3="1.551436"
                                 y3="-2.152916"
                                 z3="1.275962">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.010018"
                                 y3="-3.073122"
                                 z3="1.350808">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.646617"
                                 y3="-1.692706"
                                 z3="2.193412">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.459338"
                                 y3="-2.305785"
                                 z3="1.139575">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.594703"
                                 y3="-2.132567"
                                 z3="-1.045855">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.252781"
                                 y3="-2.952715"
                                 z3="-0.696833">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.229067"
                                 y3="-1.46789"
                                 z3="-1.655237">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.445893"
                                 y3="-2.662798"
                                 z3="-1.867142">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.073112"
                                 y3="-2.03497"
                                 z3="-3.075606">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.657992"
                                 y3="-3.738646"
                                 z3="-1.412936">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-0.099078"
                                 y3="-2.392227"
                                 z3="-3.748444">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.693167"
                                 y3="-1.22591"
                                 z3="-3.477589">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-0.522512"
                                 y3="-4.100606"
                                 z3="-2.066734">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.957169"
                                 y3="-4.311112"
                                 z3="-0.526712">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-0.943626"
                                 y3="-3.391551"
                                 z3="-3.214666">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.398786"
                                 y3="-1.887785"
                                 z3="-4.671367">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.127803"
                                 y3="-4.931815"
                                 z3="-1.695259">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a38"
                                 x3="-2.117132"
                                 y3="-3.631143"
                                 z3="-3.831217">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.692931"
                                 y3="-4.157895"
                                 z3="-3.233605">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                        </bondArray>
                        <formula concise="C13H18N3O5">
                           <atomArray count="13 18 3 5" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">278.1561999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="7">wB97X-D3BJ Opt Freq def2-TZVPP def2/J RIJCOSX VeryTightSCF</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">PAL8 defgrid3 VeryTightOpt</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">4096</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">MaxIter 300</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"># MaxStep 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Calc_Hess true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Recalc_Hess 10</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">chelpg</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">grid 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">rmax 3.0</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-2.882491"
                              y3="-2.266231"
                              z3="-0.144006"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.308285"
                              y3="-1.80991"
                              z3="-0.93404"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.606787"
                              y3="-3.342848"
                              z3="0.490858"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-4.009888"
                              y3="-4.421449"
                              z3="-0.496672"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-2.965896"
                              y3="-3.786768"
                              z3="1.252262"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-4.503695"
                              y3="-2.975596"
                              z3="0.993458"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-3.689818"
                              y3="-4.455842"
                              z3="-1.6581"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.631198"
                              y3="-1.933933"
                              z3="0.190342"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.975877"
                              y3="-0.871791"
                              z3="-0.674549"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-1.026664"
                              y3="-2.491826"
                              z3="1.112096"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.014484"
                              y3="-0.015329"
                              z3="0.008698"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.742114"
                              y3="-0.224128"
                              z3="-1.101275"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.519927"
                              y3="-1.394555"
                              z3="-1.511468"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.316747"
                              y3="0.946489"
                              z3="0.06802"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.368409"
                              y3="-0.02393"
                              z3="-0.012953"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.189774"
                              y3="-1.312971"
                              z3="0.194552"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.987183"
                              y3="1.013435"
                              z3="-0.030934"/>
                        <atom elementType="H"
                              id="a18"
                              x3="3.115877"
                              y3="-0.937459"
                              z3="0.628264"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-4.774238"
                              y3="-5.333825"
                              z3="0.095598"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-5.019612"
                              y3="-6.007595"
                              z3="-0.553348"/>
                        <atom elementType="N"
                              id="a21"
                              x3="1.548246"
                              y3="-2.160819"
                              z3="1.259284"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.00816"
                              y3="-3.06669"
                              z3="1.322373"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.645408"
                              y3="-1.70514"
                              z3="2.165523"/>
                        <atom elementType="H"
                              id="a24"
                              x3="0.490794"
                              y3="-2.309244"
                              z3="1.127101"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.580823"
                              y3="-2.126679"
                              z3="-1.049312"/>
                        <atom elementType="H"
                              id="a26"
                              x3="3.236053"
                              y3="-2.93716"
                              z3="-0.711454"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.204701"
                              y3="-1.464379"
                              z3="-1.65192"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.440208"
                              y3="-2.658848"
                              z3="-1.872808"/>
                        <atom elementType="C"
                              id="a29"
                              x3="1.076829"
                              y3="-2.037882"
                              z3="-3.068639"/>
                        <atom elementType="C"
                              id="a30"
                              x3="0.668197"
                              y3="-3.72889"
                              z3="-1.429152"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-0.076006"
                              y3="-2.402549"
                              z3="-3.745263"/>
                        <atom elementType="H"
                              id="a32"
                              x3="1.687257"
                              y3="-1.231109"
                              z3="-3.460579"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-0.4933"
                              y3="-4.099453"
                              z3="-2.086676"/>
                        <atom elementType="H"
                              id="a34"
                              x3="0.962894"
                              y3="-4.292542"
                              z3="-0.549041"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-0.900741"
                              y3="-3.40132"
                              z3="-3.224609"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-0.370276"
                              y3="-1.904386"
                              z3="-4.660645"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-1.08953"
                              y3="-4.926626"
                              z3="-1.722911"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-2.065123"
                              y3="-3.657473"
                              z3="-3.853995"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-2.641988"
                              y3="-4.170042"
                              z3="-3.273056"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                     </bondArray>
                     <formula concise="C13H18N3O5">
                        <atomArray count="13 18 3 5" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">278.1561999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-2.895016"
                              y3="-2.252553"
                              z3="-0.115925"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.317903"
                              y3="-1.797559"
                              z3="-0.908465"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.623729"
                              y3="-3.328519"
                              z3="0.514754"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-4.010072"
                              y3="-4.409519"
                              z3="-0.476906"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-2.99445"
                              y3="-3.769966"
                              z3="1.286862"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-4.528573"
                              y3="-2.960064"
                              z3="1.001716"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-3.686351"
                              y3="-4.431927"
                              z3="-1.637346"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.639398"
                              y3="-1.931442"
                              z3="0.207994"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.981693"
                              y3="-0.874453"
                              z3="-0.660913"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-1.030969"
                              y3="-2.493673"
                              z3="1.126276"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.017531"
                              y3="-0.02093"
                              z3="0.022749"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.746269"
                              y3="-0.225183"
                              z3="-1.087778"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.529277"
                              y3="-1.40231"
                              z3="-1.497108"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.31697"
                              y3="0.942348"
                              z3="0.075583"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.365757"
                              y3="-0.030868"
                              z3="-0.026446"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.186282"
                              y3="-1.316718"
                              z3="0.195909"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.986272"
                              y3="1.004172"
                              z3="-0.078969"/>
                        <atom elementType="H"
                              id="a18"
                              x3="3.108559"
                              y3="-0.938091"
                              z3="0.634907"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-4.76306"
                              y3="-5.33481"
                              z3="0.110674"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-5.003967"
                              y3="-6.00673"
                              z3="-0.542121"/>
                        <atom elementType="N"
                              id="a21"
                              x3="1.541411"
                              y3="-2.167797"
                              z3="1.254757"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.99797"
                              y3="-3.075873"
                              z3="1.309059"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.644423"
                              y3="-1.719445"
                              z3="2.163814"/>
                        <atom elementType="H"
                              id="a24"
                              x3="0.47469"
                              y3="-2.312429"
                              z3="1.126935"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.58285"
                              y3="-2.125387"
                              z3="-1.048589"/>
                        <atom elementType="H"
                              id="a26"
                              x3="3.237281"
                              y3="-2.937858"
                              z3="-0.714867"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.206529"
                              y3="-1.460468"
                              z3="-1.648092"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.441823"
                              y3="-2.653293"
                              z3="-1.874947"/>
                        <atom elementType="C"
                              id="a29"
                              x3="1.080544"
                              y3="-2.027558"
                              z3="-3.069026"/>
                        <atom elementType="C"
                              id="a30"
                              x3="0.671407"
                              y3="-3.72791"
                              z3="-1.438417"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-0.06468"
                              y3="-2.398129"
                              z3="-3.755491"/>
                        <atom elementType="H"
                              id="a32"
                              x3="1.687709"
                              y3="-1.214876"
                              z3="-3.453319"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-0.482555"
                              y3="-4.104912"
                              z3="-2.106071"/>
                        <atom elementType="H"
                              id="a34"
                              x3="0.962712"
                              y3="-4.291678"
                              z3="-0.557485"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-0.881993"
                              y3="-3.409721"
                              z3="-3.248531"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-0.355872"
                              y3="-1.898855"
                              z3="-4.671071"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-1.077211"
                              y3="-4.935613"
                              z3="-1.748037"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-2.030614"
                              y3="-3.683544"
                              z3="-3.901165"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-2.611937"
                              y3="-4.203154"
                              z3="-3.333878"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                     </bondArray>
                     <formula concise="C13H18N3O5">
                        <atomArray count="13 18 3 5" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">278.1561999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-2.914175"
                              y3="-2.235376"
                              z3="-0.087249"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.334247"
                              y3="-1.778733"
                              z3="-0.880556"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.646584"
                              y3="-3.313206"
                              z3="0.535641"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-4.006263"
                              y3="-4.401279"
                              z3="-0.459187"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-3.031494"
                              y3="-3.74613"
                              z3="1.323909"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-4.564392"
                              y3="-2.947082"
                              z3="1.000015"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-3.678706"
                              y3="-4.412796"
                              z3="-1.618856"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.651838"
                              y3="-1.929167"
                              z3="0.226809"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.990404"
                              y3="-0.877903"
                              z3="-0.646218"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-1.040419"
                              y3="-2.498707"
                              z3="1.138187"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.020315"
                              y3="-0.027006"
                              z3="0.035423"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.751783"
                              y3="-0.225987"
                              z3="-1.074986"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.541129"
                              y3="-1.411773"
                              z3="-1.480909"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.314696"
                              y3="0.938862"
                              z3="0.074234"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.362838"
                              y3="-0.039598"
                              z3="-0.047447"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.183977"
                              y3="-1.320354"
                              z3="0.196412"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.985044"
                              y3="0.990252"
                              z3="-0.151243"/>
                        <atom elementType="H"
                              id="a18"
                              x3="3.102089"
                              y3="-0.937409"
                              z3="0.640845"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-4.741983"
                              y3="-5.3437"
                              z3="0.123909"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.973257"
                              y3="-6.014926"
                              z3="-0.533343"/>
                        <atom elementType="N"
                              id="a21"
                              x3="1.536431"
                              y3="-2.173609"
                              z3="1.252286"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.98765"
                              y3="-3.085126"
                              z3="1.297806"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.645203"
                              y3="-1.732899"
                              z3="2.164517"/>
                        <atom elementType="H"
                              id="a24"
                              x3="0.472503"
                              y3="-2.313395"
                              z3="1.128781"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.586755"
                              y3="-2.128681"
                              z3="-1.045897"/>
                        <atom elementType="H"
                              id="a26"
                              x3="3.238432"
                              y3="-2.943663"
                              z3="-0.712657"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.212781"
                              y3="-1.463236"
                              z3="-1.64244"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.445363"
                              y3="-2.651004"
                              z3="-1.875602"/>
                        <atom elementType="C"
                              id="a29"
                              x3="1.085498"
                              y3="-2.016617"
                              z3="-3.065781"/>
                        <atom elementType="C"
                              id="a30"
                              x3="0.676003"
                              y3="-3.730443"
                              z3="-1.448318"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-0.05324"
                              y3="-2.389444"
                              z3="-3.761752"/>
                        <atom elementType="H"
                              id="a32"
                              x3="1.689968"
                              y3="-1.197334"
                              z3="-3.440511"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-0.471808"
                              y3="-4.110021"
                              z3="-2.125667"/>
                        <atom elementType="H"
                              id="a34"
                              x3="0.964249"
                              y3="-4.297623"
                              z3="-0.568364"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-0.865089"
                              y3="-3.412712"
                              z3="-3.269126"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-0.341862"
                              y3="-1.885954"
                              z3="-4.675967"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-1.064982"
                              y3="-4.945288"
                              z3="-1.775445"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-2.003002"
                              y3="-3.69403"
                              z3="-3.937571"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-2.586987"
                              y3="-4.224194"
                              z3="-3.382657"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                     </bondArray>
                     <formula concise="C13H18N3O5">
                        <atomArray count="13 18 3 5" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">278.1561999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-2.924149"
                              y3="-2.224462"
                              z3="-0.071154"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.344637"
                              y3="-1.764198"
                              z3="-0.86208"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.657121"
                              y3="-3.304805"
                              z3="0.546905"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-3.996067"
                              y3="-4.399541"
                              z3="-0.448331"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-3.050897"
                              y3="-3.728728"
                              z3="1.346636"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-4.584298"
                              y3="-2.942171"
                              z3="0.995058"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-3.66592"
                              y3="-4.405513"
                              z3="-1.607109"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.657571"
                              y3="-1.928249"
                              z3="0.234542"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.99442"
                              y3="-0.880652"
                              z3="-0.640907"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-1.043557"
                              y3="-2.504701"
                              z3="1.140115"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.021608"
                              y3="-0.029042"
                              z3="0.037467"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.754152"
                              y3="-0.228931"
                              z3="-1.07277"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.545816"
                              y3="-1.418808"
                              z3="-1.473361"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.312155"
                              y3="0.938447"
                              z3="0.063198"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.361534"
                              y3="-0.04556"
                              z3="-0.061634"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.181025"
                              y3="-1.323869"
                              z3="0.197191"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.984892"
                              y3="0.979336"
                              z3="-0.197653"/>
                        <atom elementType="H"
                              id="a18"
                              x3="3.097207"
                              y3="-0.939286"
                              z3="0.644424"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-4.718327"
                              y3="-5.353573"
                              z3="0.133112"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.939447"
                              y3="-6.026535"
                              z3="-0.525687"/>
                        <atom elementType="N"
                              id="a21"
                              x3="1.528633"
                              y3="-2.174825"
                              z3="1.251424"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.975716"
                              y3="-3.088369"
                              z3="1.295756"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.638775"
                              y3="-1.736582"
                              z3="2.164544"/>
                        <atom elementType="H"
                              id="a24"
                              x3="0.461499"
                              y3="-2.312253"
                              z3="1.127762"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.588078"
                              y3="-2.135535"
                              z3="-1.041694"/>
                        <atom elementType="H"
                              id="a26"
                              x3="3.23444"
                              y3="-2.95304"
                              z3="-0.704461"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.219348"
                              y3="-1.473147"
                              z3="-1.636006"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.447534"
                              y3="-2.653021"
                              z3="-1.875584"/>
                        <atom elementType="C"
                              id="a29"
                              x3="1.089186"
                              y3="-2.010997"
                              z3="-3.062053"/>
                        <atom elementType="C"
                              id="a30"
                              x3="0.677283"
                              y3="-3.734519"
                              z3="-1.45566"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-0.047731"
                              y3="-2.380326"
                              z3="-3.762686"/>
                        <atom elementType="H"
                              id="a32"
                              x3="1.693941"
                              y3="-1.188987"
                              z3="-3.430318"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-0.468793"
                              y3="-4.110711"
                              z3="-2.137844"/>
                        <atom elementType="H"
                              id="a34"
                              x3="0.963827"
                              y3="-4.306447"
                              z3="-0.578186"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-0.859496"
                              y3="-3.407475"
                              z3="-3.278368"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-0.334624"
                              y3="-1.871518"
                              z3="-4.674507"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-1.062283"
                              y3="-4.948253"
                              z3="-1.793635"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-1.995617"
                              y3="-3.685449"
                              z3="-3.951328"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-2.578103"
                              y3="-4.224994"
                              z3="-3.404092"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                     </bondArray>
                     <formula concise="C13H18N3O5">
                        <atomArray count="13 18 3 5" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">278.1561999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-2.930859"
                              y3="-2.218097"
                              z3="-0.065296"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.353023"
                              y3="-1.753657"
                              z3="-0.852834"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.663482"
                              y3="-3.299894"
                              z3="0.550625"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-3.987001"
                              y3="-4.401331"
                              z3="-0.442506"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-3.062983"
                              y3="-3.715964"
                              z3="1.35866"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-4.597219"
                              y3="-2.940185"
                              z3="0.987334"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-3.654594"
                              y3="-4.406048"
                              z3="-1.600591"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.661523"
                              y3="-1.92811"
                              z3="0.235429"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.996722"
                              y3="-0.882403"
                              z3="-0.640781"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-1.04616"
                              y3="-2.509611"
                              z3="1.136775"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.022336"
                              y3="-0.031108"
                              z3="0.037006"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.754975"
                              y3="-0.230499"
                              z3="-1.074914"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.548009"
                              y3="-1.422933"
                              z3="-1.471688"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.310235"
                              y3="0.937437"
                              z3="0.054794"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.36078"
                              y3="-0.050436"
                              z3="-0.072009"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.179598"
                              y3="-1.326859"
                              z3="0.197056"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.985049"
                              y3="0.971152"
                              z3="-0.225975"/>
                        <atom elementType="H"
                              id="a18"
                              x3="3.094334"
                              y3="-0.940686"
                              z3="0.645999"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-4.699365"
                              y3="-5.362492"
                              z3="0.139686"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.911176"
                              y3="-6.039154"
                              z3="-0.518378"/>
                        <atom elementType="N"
                              id="a21"
                              x3="1.523821"
                              y3="-2.174749"
                              z3="1.251458"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.969786"
                              y3="-3.088689"
                              z3="1.299035"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.631687"
                              y3="-1.734711"
                              z3="2.163977"/>
                        <atom elementType="H"
                              id="a24"
                              x3="0.457479"
                              y3="-2.31235"
                              z3="1.125725"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.589724"
                              y3="-2.142558"
                              z3="-1.038271"/>
                        <atom elementType="H"
                              id="a26"
                              x3="3.230693"
                              y3="-2.962408"
                              z3="-0.696543"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.226349"
                              y3="-1.483984"
                              z3="-1.63105"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.449536"
                              y3="-2.655793"
                              z3="-1.875199"/>
                        <atom elementType="C"
                              id="a29"
                              x3="1.091973"
                              y3="-2.00781"
                              z3="-3.058696"/>
                        <atom elementType="C"
                              id="a30"
                              x3="0.677726"
                              y3="-3.737895"
                              z3="-1.459861"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-0.045907"
                              y3="-2.371925"
                              z3="-3.760516"/>
                        <atom elementType="H"
                              id="a32"
                              x3="1.698131"
                              y3="-1.185218"
                              z3="-3.423366"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-0.469065"
                              y3="-4.109136"
                              z3="-2.143515"/>
                        <atom elementType="H"
                              id="a34"
                              x3="0.963779"
                              y3="-4.314083"
                              z3="-0.58498"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-0.859429"
                              y3="-3.399601"
                              z3="-3.28021"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-0.3323"
                              y3="-1.858271"
                              z3="-4.669784"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-1.063879"
                              y3="-4.947173"
                              z3="-1.80288"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-1.99719"
                              y3="-3.671681"
                              z3="-3.952813"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-2.576884"
                              y3="-4.218378"
                              z3="-3.40988"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                     </bondArray>
                     <formula concise="C13H18N3O5">
                        <atomArray count="13 18 3 5" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">278.1561999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-2.93423"
                              y3="-2.215313"
                              z3="-0.065652"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.357897"
                              y3="-1.747158"
                              z3="-0.850111"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.66696"
                              y3="-3.297381"
                              z3="0.549618"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-3.980507"
                              y3="-4.404558"
                              z3="-0.440452"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-3.070497"
                              y3="-3.707684"
                              z3="1.363504"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-4.604851"
                              y3="-2.939025"
                              z3="0.978413"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-3.64616"
                              y3="-4.410937"
                              z3="-1.597947"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.66349"
                              y3="-1.928802"
                              z3="0.232822"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.997534"
                              y3="-0.883217"
                              z3="-0.642527"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-1.047664"
                              y3="-2.513939"
                              z3="1.131438"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.022124"
                              y3="-0.033104"
                              z3="0.036073"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.754791"
                              y3="-0.230585"
                              z3="-1.077274"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.548791"
                              y3="-1.424202"
                              z3="-1.47308"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.308542"
                              y3="0.935961"
                              z3="0.05103"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.361035"
                              y3="-0.053906"
                              z3="-0.078802"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.17934"
                              y3="-1.329202"
                              z3="0.196507"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.985731"
                              y3="0.96589"
                              z3="-0.24149"/>
                        <atom elementType="H"
                              id="a18"
                              x3="3.09307"
                              y3="-0.941965"
                              z3="0.646638"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-4.686915"
                              y3="-5.368886"
                              z3="0.143814"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.89167"
                              y3="-6.049776"
                              z3="-0.512089"/>
                        <atom elementType="N"
                              id="a21"
                              x3="1.520927"
                              y3="-2.174324"
                              z3="1.251275"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.968314"
                              y3="-3.087263"
                              z3="1.304273"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.624135"
                              y3="-1.730492"
                              z3="2.162487"/>
                        <atom elementType="H"
                              id="a24"
                              x3="0.455449"
                              y3="-2.314333"
                              z3="1.122235"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.591483"
                              y3="-2.147845"
                              z3="-1.036238"/>
                        <atom elementType="H"
                              id="a26"
                              x3="3.228494"
                              y3="-2.969415"
                              z3="-0.691347"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.231941"
                              y3="-1.492174"
                              z3="-1.628068"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.451226"
                              y3="-2.658038"
                              z3="-1.87481"/>
                        <atom elementType="C"
                              id="a29"
                              x3="1.093613"
                              y3="-2.006173"
                              z3="-3.056161"/>
                        <atom elementType="C"
                              id="a30"
                              x3="0.678119"
                              y3="-3.739923"
                              z3="-1.461581"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-0.04627"
                              y3="-2.365697"
                              z3="-3.757129"/>
                        <atom elementType="H"
                              id="a32"
                              x3="1.701095"
                              y3="-1.183922"
                              z3="-3.41939"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-0.470339"
                              y3="-4.106864"
                              z3="-2.144636"/>
                        <atom elementType="H"
                              id="a34"
                              x3="0.964468"
                              y3="-4.318977"
                              z3="-0.588687"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-0.861583"
                              y3="-3.392525"
                              z3="-3.27797"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-0.333081"
                              y3="-1.848596"
                              z3="-4.664307"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-1.06642"
                              y3="-4.944574"
                              z3="-1.805558"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-2.002296"
                              y3="-3.658983"
                              z3="-3.947763"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-2.5797"
                              y3="-4.209386"
                              z3="-3.406031"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                     </bondArray>
                     <formula concise="C13H18N3O5">
                        <atomArray count="13 18 3 5" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">278.1561999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-2.93446"
                              y3="-2.215234"
                              z3="-0.06769"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.358397"
                              y3="-1.745469"
                              z3="-0.851018"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.667948"
                              y3="-3.296743"
                              z3="0.547577"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-3.97884"
                              y3="-4.406137"
                              z3="-0.440867"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-3.073273"
                              y3="-3.705262"
                              z3="1.363655"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-4.607034"
                              y3="-2.938045"
                              z3="0.973461"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-3.643376"
                              y3="-4.414323"
                              z3="-1.598023"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.663499"
                              y3="-1.929646"
                              z3="0.230936"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.997247"
                              y3="-0.883172"
                              z3="-0.643132"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-1.047792"
                              y3="-2.516203"
                              z3="1.128662"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.021655"
                              y3="-0.03403"
                              z3="0.036622"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.754302"
                              y3="-0.229871"
                              z3="-1.077227"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.548505"
                              y3="-1.4233"
                              z3="-1.474228"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.307979"
                              y3="0.935061"
                              z3="0.052349"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.361493"
                              y3="-0.054743"
                              z3="-0.080139"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.179734"
                              y3="-1.329855"
                              z3="0.196109"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.986064"
                              y3="0.964858"
                              z3="-0.24424"/>
                        <atom elementType="H"
                              id="a18"
                              x3="3.093233"
                              y3="-0.942477"
                              z3="0.646612"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-4.684406"
                              y3="-5.370348"
                              z3="0.144598"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.886947"
                              y3="-6.053255"
                              z3="-0.509896"/>
                        <atom elementType="N"
                              id="a21"
                              x3="1.520593"
                              y3="-2.174189"
                              z3="1.25103"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.969971"
                              y3="-3.085962"
                              z3="1.307308"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.620412"
                              y3="-1.727911"
                              z3="2.161438"/>
                        <atom elementType="H"
                              id="a24"
                              x3="0.455915"
                              y3="-2.316498"
                              z3="1.11995"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.592199"
                              y3="-2.149082"
                              z3="-1.036136"/>
                        <atom elementType="H"
                              id="a26"
                              x3="3.228384"
                              y3="-2.971071"
                              z3="-0.690748"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.2334"
                              y3="-1.493995"
                              z3="-1.627808"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.451715"
                              y3="-2.658572"
                              z3="-1.874795"/>
                        <atom elementType="C"
                              id="a29"
                              x3="1.093665"
                              y3="-2.005979"
                              z3="-3.055618"/>
                        <atom elementType="C"
                              id="a30"
                              x3="0.678337"
                              y3="-3.740219"
                              z3="-1.461485"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-0.047211"
                              y3="-2.364277"
                              z3="-3.755656"/>
                        <atom elementType="H"
                              id="a32"
                              x3="1.701435"
                              y3="-1.18401"
                              z3="-3.419003"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-0.470952"
                              y3="-4.106031"
                              z3="-2.143682"/>
                        <atom elementType="H"
                              id="a34"
                              x3="0.965117"
                              y3="-4.319798"
                              z3="-0.589084"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-0.862948"
                              y3="-3.390584"
                              z3="-3.276061"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-0.334564"
                              y3="-1.846412"
                              z3="-4.662228"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-1.067342"
                              y3="-4.943453"
                              z3="-1.804511"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-2.004913"
                              y3="-3.655584"
                              z3="-3.944316"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-2.581952"
                              y3="-4.205473"
                              z3="-3.401689"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                     </bondArray>
                     <formula concise="C13H18N3O5">
                        <atomArray count="13 18 3 5" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">278.1561999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-2.934241"
                              y3="-2.215406"
                              z3="-0.06886"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.358086"
                              y3="-1.744685"
                              z3="-0.851654"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.668563"
                              y3="-3.296373"
                              z3="0.546312"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-3.978743"
                              y3="-4.406635"
                              z3="-0.441393"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-3.074992"
                              y3="-3.70438"
                              z3="1.363449"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-4.608066"
                              y3="-2.93706"
                              z3="0.970763"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-3.642363"
                              y3="-4.416073"
                              z3="-1.598274"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.663214"
                              y3="-1.930361"
                              z3="0.230116"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.996898"
                              y3="-0.883006"
                              z3="-0.642878"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-1.047623"
                              y3="-2.517824"
                              z3="1.127303"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.021381"
                              y3="-0.034532"
                              z3="0.037892"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.753954"
                              y3="-0.22924"
                              z3="-1.076276"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.548079"
                              y3="-1.422197"
                              z3="-1.474544"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.307916"
                              y3="0.934481"
                              z3="0.054701"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.361737"
                              y3="-0.054833"
                              z3="-0.079992"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.1801"
                              y3="-1.329932"
                              z3="0.195872"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.986026"
                              y3="0.964871"
                              z3="-0.244358"/>
                        <atom elementType="H"
                              id="a18"
                              x3="3.093587"
                              y3="-0.942646"
                              z3="0.6465"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-4.68491"
                              y3="-5.37014"
                              z3="0.144488"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.886816"
                              y3="-6.053893"
                              z3="-0.509323"/>
                        <atom elementType="N"
                              id="a21"
                              x3="1.52088"
                              y3="-2.174297"
                              z3="1.250712"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.971861"
                              y3="-3.085175"
                              z3="1.308732"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.618507"
                              y3="-1.72672"
                              z3="2.160731"/>
                        <atom elementType="H"
                              id="a24"
                              x3="0.456672"
                              y3="-2.318328"
                              z3="1.11845"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.592502"
                              y3="-2.148891"
                              z3="-1.036559"/>
                        <atom elementType="H"
                              id="a26"
                              x3="3.228933"
                              y3="-2.970828"
                              z3="-0.691505"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.233416"
                              y3="-1.493543"
                              z3="-1.628259"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.451876"
                              y3="-2.658476"
                              z3="-1.874965"/>
                        <atom elementType="C"
                              id="a29"
                              x3="1.093425"
                              y3="-2.006071"
                              z3="-3.055773"/>
                        <atom elementType="C"
                              id="a30"
                              x3="0.678677"
                              y3="-3.740088"
                              z3="-1.461234"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-0.047738"
                              y3="-2.364473"
                              z3="-3.755319"/>
                        <atom elementType="H"
                              id="a32"
                              x3="1.70104"
                              y3="-1.18414"
                              z3="-3.419507"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-0.470853"
                              y3="-4.10601"
                              z3="-2.142933"/>
                        <atom elementType="H"
                              id="a34"
                              x3="0.965795"
                              y3="-4.319504"
                              z3="-0.588838"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-0.863313"
                              y3="-3.390684"
                              z3="-3.275232"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-0.335477"
                              y3="-1.846708"
                              z3="-4.661827"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-1.06711"
                              y3="-4.943381"
                              z3="-1.803435"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-2.005601"
                              y3="-3.655823"
                              z3="-3.942906"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-2.582967"
                              y3="-4.204288"
                              z3="-3.399151"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                     </bondArray>
                     <formula concise="C13H18N3O5">
                        <atomArray count="13 18 3 5" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">278.1561999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-2.934221"
                              y3="-2.215302"
                              z3="-0.068826"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.358032"
                              y3="-1.74408"
                              z3="-0.851334"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.668937"
                              y3="-3.296087"
                              z3="0.546173"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-3.978882"
                              y3="-4.406516"
                              z3="-0.441429"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-3.075842"
                              y3="-3.704044"
                              z3="1.363684"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-4.608585"
                              y3="-2.936513"
                              z3="0.970084"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-3.641827"
                              y3="-4.416406"
                              z3="-1.598109"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.663075"
                              y3="-1.930691"
                              z3="0.230093"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.996785"
                              y3="-0.882983"
                              z3="-0.64251"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-1.047434"
                              y3="-2.518674"
                              z3="1.126896"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.021368"
                              y3="-0.034666"
                              z3="0.038629"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.753872"
                              y3="-0.229095"
                              z3="-1.075674"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.547867"
                              y3="-1.421799"
                              z3="-1.474378"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.308064"
                              y3="0.934294"
                              z3="0.055876"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.361734"
                              y3="-0.05475"
                              z3="-0.079594"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.180184"
                              y3="-1.329874"
                              z3="0.195827"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.985889"
                              y3="0.965019"
                              z3="-0.244017"/>
                        <atom elementType="H"
                              id="a18"
                              x3="3.093691"
                              y3="-0.942696"
                              z3="0.64652"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-4.685719"
                              y3="-5.369613"
                              z3="0.144313"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.887503"
                              y3="-6.053488"
                              z3="-0.509409"/>
                        <atom elementType="N"
                              id="a21"
                              x3="1.521036"
                              y3="-2.17451"
                              z3="1.250497"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.972658"
                              y3="-3.085048"
                              z3="1.308913"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.617894"
                              y3="-1.726671"
                              z3="2.160474"/>
                        <atom elementType="H"
                              id="a24"
                              x3="0.45699"
                              y3="-2.319205"
                              z3="1.117831"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.592532"
                              y3="-2.14845"
                              z3="-1.036868"/>
                        <atom elementType="H"
                              id="a26"
                              x3="3.229345"
                              y3="-2.970242"
                              z3="-0.692173"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.233065"
                              y3="-1.492735"
                              z3="-1.628579"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.451894"
                              y3="-2.658257"
                              z3="-1.875129"/>
                        <atom elementType="C"
                              id="a29"
                              x3="1.093308"
                              y3="-2.006134"
                              z3="-3.056052"/>
                        <atom elementType="C"
                              id="a30"
                              x3="0.678896"
                              y3="-3.739941"
                              z3="-1.461194"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-0.047759"
                              y3="-2.364935"
                              z3="-3.75556"/>
                        <atom elementType="H"
                              id="a32"
                              x3="1.700735"
                              y3="-1.184126"
                              z3="-3.419929"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-0.470549"
                              y3="-4.106232"
                              z3="-2.142828"/>
                        <atom elementType="H"
                              id="a34"
                              x3="0.966121"
                              y3="-4.319136"
                              z3="-0.588687"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-0.863102"
                              y3="-3.391252"
                              z3="-3.275316"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-0.335595"
                              y3="-1.847417"
                              z3="-4.66218"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-1.066629"
                              y3="-4.943665"
                              z3="-1.803177"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-2.005244"
                              y3="-3.656897"
                              z3="-3.94306"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-2.582954"
                              y3="-4.204476"
                              z3="-3.398774"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                     </bondArray>
                     <formula concise="C13H18N3O5">
                        <atomArray count="13 18 3 5" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">278.1561999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.216336346314</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.221884794684</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.222171084142</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.222304106166</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.222342131909</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.222358696500</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.222366226667</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.222368055945</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.222368706064</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.222368855189</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="39">0 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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="39">N H C C H H O C C O N H H H C C O H O H N H H H C H H C C C C H C H C H H O H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="39">0.347210 0.006748 -0.029365 -0.406711 0.048682 0.047071 0.109967 -0.314945 -0.036846 0.151787 0.287411 0.040348 0.035577 0.003034 -0.359346 -0.052627 0.126642 0.051395 0.376609 -0.051367 0.559593 0.037790 0.048581 -0.080409 -0.009939 0.041677 0.055721 -0.117153 -0.002818 -0.020783 -0.001590 0.033086 -0.021660 0.020505 -0.208727 0.034189 0.023002 0.348728 -0.121068</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="39">0 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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="39">N H C C H H O C C O N H H H C C O H O H N H H H C H H C C C C H C H C H H O H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="39">7.1459 0.8041 6.0882 5.6648 0.8579 0.8384 8.3724 5.7018 6.0380 8.4077 7.2294 0.8570 0.9171 0.8076 5.8443 5.9938 8.2743 0.8244 8.2444 0.7417 7.1094 0.7907 0.7733 0.7794 6.2232 0.8663 0.8614 5.9872 6.0976 6.1907 6.1300 0.8611 6.1598 0.8892 5.8453 0.8571 0.8778 8.2973 0.7501</array>
                     <array dataType="xsd:double" dictRef="o:za" size="39">7.0000 1.0000 6.0000 6.0000 1.0000 1.0000 8.0000 6.0000 6.0000 8.0000 7.0000 1.0000 1.0000 1.0000 6.0000 6.0000 8.0000 1.0000 8.0000 1.0000 7.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 8.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="39">-0.1459 0.1959 -0.0882 0.3352 0.1421 0.1616 -0.3724 0.2982 -0.0380 -0.4077 -0.2294 0.1430 0.0829 0.1924 0.1557 0.0062 -0.2743 0.1756 -0.2444 0.2583 -0.1094 0.2093 0.2267 0.2206 -0.2232 0.1337 0.1386 0.0128 -0.0976 -0.1907 -0.1300 0.1389 -0.1598 0.1108 0.1547 0.1429 0.1222 -0.2973 0.2499</array>
                     <array dataType="xsd:double" dictRef="o:va" size="39">3.2748 1.0071 3.7945 4.2557 1.0265 0.9979 2.0842 4.1128 3.8200 2.1132 3.0773 1.0014 1.0423 1.0134 4.3524 3.7276 2.2301 1.0068 2.2603 1.0013 3.5216 0.9889 0.9771 1.1206 3.8555 0.9990 1.0111 3.5471 3.9324 3.9149 3.9573 1.0014 3.8318 1.0076 4.0551 1.0093 1.0127 2.2160 1.0334</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="39">3.2748 1.0071 3.7945 4.2557 1.0265 0.9979 2.0842 4.1128 3.8200 2.1132 3.0773 1.0014 1.0423 1.0134 4.3524 3.7276 2.2301 1.0068 2.2603 1.0013 3.5216 0.9889 0.9771 1.1206 3.8555 0.9990 1.0111 3.5471 3.9324 3.9149 3.9573 1.0014 3.8318 1.0076 4.0551 1.0093 1.0127 2.2160 1.0334</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="39">-0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="40">0.9503 0.8946 1.3532 0.9523 0.9634 0.9649 1.9278 1.3020 0.9364 1.7144 0.9392 0.9934 0.9205 0.3097 0.9478 1.1854 0.9128 2.1485 0.9800 0.8642 0.9328 0.9364 0.9411 0.9417 0.7605 1.0240 0.9991 0.8391 1.3481 1.3125 1.4837 0.9769 1.4080 0.9870 1.3726 0.9711 1.3090 0.9820 1.2120 0.9371</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="40">0 1 0 2 0 7 2 3 2 4 2 5 3 6 3 18 7 8 7 9 8 10 8 11 8 12 9 23 10 13 10 14 14 15 14 16 15 17 15 20 15 24 18 19 20 21 20 22 20 23 24 25 24 26 24 27 27 28 27 29 28 30 28 31 29 32 29 33 30 34 30 35 32 34 32 36 34 37 37 38</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="39">0 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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="39">N H C C H H O C C O N H H H C C O H O H N H H H C H H C C C C H C H C H H O H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="39">-0.145896 0.195945 -0.088189 0.335228 0.142080 0.161592 -0.372353 0.298163 -0.037950 -0.407687 -0.229436 0.143043 0.082907 0.192405 0.155703 0.006154 -0.274306 0.175618 -0.244447 0.258251 -0.109350 0.209306 0.226682 0.220621 -0.223208 0.133660 0.138586 0.012785 -0.097600 -0.190651 -0.130004 0.138941 -0.159829 0.110774 0.154704 0.142926 0.122240 -0.297340 0.249931</array>
                  </module>
               </module>
               <module cmlx:templateRef="irspectrum">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="111">6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116</array>
                  <array dataType="xsd:double" dictRef="cc:frequency" size="111">73.75 81.92 95.76 98.88 126.15 134.56 152.81 158.13 170.13 177.15 210.24 234.80 252.00 270.42 281.98 302.79 327.73 361.03 390.55 401.47 432.28 450.34 470.18 502.04 516.89 542.61 561.17 582.98 592.31 622.86 653.24 654.05 658.37 673.77 702.06 720.67 734.85 764.25 774.61 784.04 820.06 838.60 853.81 887.00 895.97 899.68 921.99 938.26 966.34 1007.27 1018.71 1028.67 1037.52 1043.93 1065.47 1120.87 1140.18 1143.03 1157.50 1181.87 1201.66 1208.64 1224.78 1247.83 1260.44 1291.96 1301.15 1323.60 1329.02 1335.97 1355.23 1361.80 1365.90 1402.64 1409.66 1426.40 1448.30 1464.05 1484.18 1486.15 1490.31 1501.49 1527.63 1561.76 1595.72 1614.45 1619.86 1645.12 1658.59 1677.21 1701.45 1741.87 1768.29 2121.09 2956.52 2995.75 3014.41 3033.04 3042.23 3049.98 3058.81 3085.79 3102.98 3133.00 3133.75 3363.70 3422.35 3465.92 3515.09 3554.79 3606.55</array>
                  <array dataType="xsd:double" dictRef="o:t2" size="111">0.000785 0.000262 0.000529 0.001190 0.000700 0.001953 0.004212 0.001726 0.000832 0.000721 0.003078 0.003458 0.004196 0.008492 0.000093 0.002072 0.002437 0.000706 0.005897 0.008226 0.000663 0.000486 0.000327 0.000568 0.004169 0.000515 0.002636 0.002032 0.000806 0.005620 0.001115 0.002883 0.006553 0.004997 0.000739 0.002394 0.003929 0.000527 0.000985 0.008514 0.003541 0.001223 0.000323 0.001489 0.001216 0.000382 0.002739 0.000424 0.000552 0.000764 0.000255 0.000139 0.000545 0.000248 0.002009 0.001271 0.000919 0.000592 0.000996 0.002349 0.001358 0.000234 0.019235 0.000846 0.003164 0.000103 0.002420 0.005880 0.001113 0.002447 0.000185 0.000249 0.000420 0.008190 0.000810 0.000437 0.001323 0.002077 0.000985 0.001230 0.001300 0.001841 0.000317 0.001670 0.031239 0.000710 0.001021 0.008479 0.005089 0.002030 0.002710 0.010631 0.014716 0.043206 0.000398 0.000215 0.000724 0.000016 0.000023 0.000124 0.000797 0.000288 0.000054 0.000031 0.000014 0.001009 0.000975 0.000989 0.001024 0.008651 0.002374</array>
                  <matrix cols="3"
                          dataType="xsd:double"
                          dictRef="cc:displacement"
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               </module>
               <module cmlx:templateRef="orbitalenergies">
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                        y3="-5.369203"
                        z3="0.144251"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.887856"
                        y3="-6.053069"
                        z3="-0.509531"/>
                  <atom elementType="N"
                        id="a21"
                        x3="1.521078"
                        y3="-2.174731"
                        z3="1.250314"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.972915"
                        y3="-3.085166"
                        z3="1.308677"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.617719"
                        y3="-1.726974"
                        z3="2.160354"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.457069"
                        y3="-2.319663"
                        z3="1.117527"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.592586"
                        y3="-2.148136"
                        z3="-1.037034"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.229655"
                        y3="-2.969812"
                        z3="-0.692533"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.23288"
                        y3="-1.492159"
                        z3="-1.628712"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.4520"
                        y3="-2.658117"
                        z3="-1.875265"/>
                  <atom elementType="C"
                        id="a29"
                        x3="1.093339"
                        y3="-2.006117"
                        z3="-3.056232"/>
                  <atom elementType="C"
                        id="a30"
                        x3="0.679172"
                        y3="-3.739914"
                        z3="-1.461302"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-0.047605"
                        y3="-2.365199"
                        z3="-3.755799"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.700619"
                        y3="-1.184005"
                        z3="-3.42012"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-0.470166"
                        y3="-4.106463"
                        z3="-2.142973"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.966452"
                        y3="-4.319013"
                        z3="-0.58875"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-0.862762"
                        y3="-3.391661"
                        z3="-3.275558"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.335479"
                        y3="-1.847809"
                        z3="-4.66248"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.06611"
                        y3="-4.943983"
                        z3="-1.803294"/>
                  <atom elementType="O"
                        id="a38"
                        x3="-2.004761"
                        y3="-3.657645"
                        z3="-3.943422"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.582603"
                        y3="-4.204928"
                        z3="-3.398974"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
               </bondArray>
               <formula concise="C13H18N3O5">
                  <atomArray count="13 18 3 5" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">278.1561999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1047.12775367</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1824.24996246</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2871.37771613</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5031.78194147</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2160.40422534</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2089.12883805</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1042.00108439</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00492002</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">78.000019440174</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">78.000019440174</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">156.000038880349</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-91.596062398385</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-6.621237215157</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-98.217299613541</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">296.30</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1046.87617545</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1046.87523124</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1046.87523124</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.06263118</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1046.93786242</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.27847392</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="903">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902</array>
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                            dictRef="cc:energy"
                            size="903"
                            units="nonsi:electronvolt">-527.7481 -526.5220 -526.3441 -526.3361 -525.9688 -398.9474 -397.2015 -396.6639 -287.0071 -286.7516 -286.4344 -285.4482 -284.7203 -284.6575 -284.4324 -283.7187 -283.0957 -283.0800 -282.9159 -282.7550 -282.6149 -37.6314 -36.5568 -36.0999 -35.3893 -35.1166 -34.6528 -33.2467 -32.6039 -30.5967 -29.0838 -28.5116 -27.3883 -27.2680 -26.9117 -25.3742 -24.2839 -23.9224 -23.6657 -23.3843 -22.9148 -22.4896 -22.1426 -21.6135 -21.2769 -21.1376 -20.9765 -20.7915 -20.3583 -19.9781 -19.7834 -19.7301 -19.4779 -19.1668 -18.9669 -18.5314 -18.4037 -18.2534 -17.9721 -17.8261 -17.7567 -17.5850 -17.3392 -17.2550 -16.9789 -16.8456 -16.2545 -15.8449 -15.5040 -15.2970 -15.0340 -14.8647 -14.6408 -14.2357 -14.1349 -13.5862 -12.8941 -11.7740 -1.8159 -1.5994 -1.4821 -1.3349 -1.0922 -1.0171 -0.4770 -0.2750 0.0588 0.3061 0.6847 0.7441 0.9524 1.4014 1.4632 1.7169 1.8258 1.9785 2.0693 2.1931 2.3296 2.6368 2.7590 2.8159 2.8932 3.1250 3.1862 3.2507 3.4181 3.6218 3.7023 4.0856 4.1639 4.4925 4.5791 4.7193 4.9603 5.0807 5.2386 5.3958 5.4565 5.5286 5.6574 5.9409 6.1774 6.4191 6.5386 6.6271 6.7121 6.8607 7.0062 7.0915 7.2623 7.4399 7.6913 7.8141 7.9344 8.0430 8.2060 8.2298 8.4235 8.4845 8.7422 8.8891 8.9935 9.1227 9.2025 9.3235 9.4234 9.4492 9.5404 9.7292 9.9436 9.9512 10.0711 10.1681 10.3884 10.4691 10.5288 10.7600 10.8501 10.9173 11.0441 11.2028 11.2462 11.3581 11.5392 11.6132 11.7383 11.7985 11.9218 12.1211 12.3427 12.4961 12.6328 12.7817 12.9047 12.9608 13.1603 13.3001 13.4286 13.5593 13.8077 13.8474 13.9516 14.0674 14.2590 14.3705 14.6144 14.8129 14.9924 15.1597 15.2662 15.4006 15.5726 15.7263 15.9965 16.1842 16.3351 16.6598 16.8510 16.9978 17.2018 17.2677 17.6375 17.6722 17.8056 18.1475 18.2841 18.4960 18.5703 18.6871 18.8291 19.0330 19.2797 19.3687 19.4886 19.8089 19.8811 20.1639 20.3550 20.5241 20.7020 20.8781 21.0011 21.0929 21.1939 21.3140 21.7027 21.7950 21.9876 22.1445 22.2934 22.4874 22.6367 22.9738 23.2519 23.3166 23.5447 23.6606 23.7379 24.1410 24.2199 24.2793 24.4942 25.0077 25.1471 25.1751 25.4081 25.4951 25.8281 26.0388 26.1534 26.4099 26.5525 26.7262 26.7483 26.9747 27.0618 27.3724 27.4739 27.6513 27.6967 27.9247 28.0206 28.2260 28.5387 28.6848 28.8403 28.9442 29.1053 29.4598 29.8146 29.8362 29.9387 30.1662 30.6692 30.7093 30.8505 30.9985 31.2582 31.3219 31.5360 31.7267 32.0288 32.1416 32.2704 32.6338 32.7310 32.8024 32.8838 32.9387 33.3300 33.4696 33.7123 33.7721 33.8572 33.9653 34.2006 34.4187 34.6633 34.7998 35.0210 35.1945 35.5602 35.6332 35.7064 36.0107 36.2712 36.5003 36.6375 36.8775 36.9663 37.1488 37.1672 37.4821 37.6307 37.8181 37.9527 38.2920 38.4092 38.6924 38.8132 38.9027 39.1057 39.3609 39.4193 39.5536 39.8353 39.8982 40.0078 40.3626 40.4793 40.5273 40.7725 41.1106 41.3767 41.6191 41.7777 42.0419 42.2897 42.3222 42.4415 42.7691 42.9952 43.4001 43.4697 43.6379 44.2519 44.2969 44.3770 44.5945 44.7831 45.0431 45.2572 45.6651 45.9118 46.0618 46.3539 46.4535 46.8620 47.0590 47.2569 47.5661 47.7861 48.0334 48.2803 48.2972 48.5888 48.8295 48.9690 49.5170 49.8323 49.9476 50.3634 50.4894 50.8471 51.3000 51.4748 51.6071 51.6745 52.1480 52.4463 52.6023 52.8203 52.9463 53.3221 53.6269 53.7400 53.8955 54.0372 54.5986 54.8213 55.0566 55.2455 55.3124 55.4393 55.7693 55.8644 56.1238 56.4601 56.8584 57.2264 57.3370 57.4733 57.5798 58.2917 58.3621 58.8606 59.3256 59.4687 59.8765 60.2767 60.6010 60.9068 61.1266 61.3030 61.5302 61.9329 62.2258 62.4757 62.7397 62.9482 63.1220 63.6538 63.7828 64.0691 64.7488 64.8330 65.2851 65.6991 66.1243 66.3569 66.6640 67.0850 67.3382 67.8697 68.5448 68.7103 68.8220 69.2715 69.4400 69.8908 70.3109 70.5140 70.6463 71.1366 71.2473 71.5299 71.8545 72.0238 72.4630 72.5713 72.9348 73.0395 73.2505 73.4381 73.5405 73.8209 74.0140 74.1636 74.4883 74.7210 74.8440 74.9401 75.5136 75.6344 75.9799 76.0917 76.2825 76.5349 76.8094 77.1943 77.3278 77.5063 77.6043 77.7114 77.9476 78.4886 78.5548 78.6245 78.8027 78.9989 79.0752 79.2724 79.5561 79.7497 79.9562 79.9860 80.3699 80.4130 80.5331 80.6431 81.0103 81.1272 81.3580 81.5736 81.6693 81.9696 82.0473 82.2267 82.4047 82.5465 82.8083 82.8909 83.0207 83.0864 83.2989 83.5905 83.6899 83.7280 84.1880 84.2768 84.3687 84.4866 84.6635 84.7389 85.0550 85.2164 85.3566 85.5040 85.7251 85.8643 85.9347 86.0569 86.2587 86.3971 86.4977 86.8193 86.9117 87.1740 87.3105 87.4952 87.7651 87.9610 88.0608 88.1602 88.4849 88.7268 88.8980 88.9426 89.0979 89.3065 89.4625 89.6056 89.6818 89.9328 90.1823 90.2562 90.4304 90.5006 90.6359 90.7858 91.0933 91.2506 91.4337 91.5962 91.7038 91.9232 92.0539 92.1956 92.4748 92.5598 92.6989 92.8681 92.9407 93.3746 93.5872 93.6493 93.7910 93.9730 94.0773 94.2398 94.5511 94.6377 94.9837 95.1523 95.3439 95.5113 95.6090 95.7443 95.7723 96.0980 96.1785 96.4058 96.5782 96.6519 96.8885 96.9820 97.1761 97.4123 97.5147 97.8145 98.1496 98.2558 98.4130 98.4806 98.7358 99.1685 99.3830 99.5673 99.6715 99.9367 100.1365 100.5828 100.7979 100.9592 101.1341 101.2316 101.4295 101.7926 101.8707 102.1776 102.3839 102.7991 102.9571 103.1756 103.2868 103.4236 103.6920 103.7480 103.9273 104.4908 104.5887 104.6792 104.8533 105.0564 105.3670 105.5570 105.8757 106.0737 106.1968 106.4029 106.5387 106.7495 106.9404 107.2066 107.2927 107.4993 107.7804 108.0015 108.1482 108.2983 108.4808 108.7020 109.1045 109.2538 109.4159 109.5057 109.7326 109.8038 110.0125 110.2506 110.5459 110.8135 110.9072 111.0212 111.4342 111.6008 111.9191 112.0051 112.2128 112.5803 112.7162 112.9173 113.1508 113.2761 113.8450 113.9024 114.1286 114.3859 114.4281 114.7202 114.8275 115.0455 115.3328 115.4480 115.6268 115.7919 115.9866 116.1587 116.3720 116.4742 116.7265 117.0220 117.0601 117.4735 117.6086 117.7873 117.8774 118.0689 118.4022 118.5273 118.6466 118.8127 119.1943 119.5595 119.8561 120.0598 120.4073 120.6103 120.9819 121.2169 121.6887 122.1438 122.2686 122.9619 123.0224 123.5753 123.8743 124.0185 124.1358 124.5041 124.7728 125.1745 125.3654 125.5111 125.8226 126.0109 126.2515 126.8188 126.9451 127.4163 128.0494 128.2798 128.4423 128.6285 128.8264 129.2319 129.5069 129.8643 129.9523 130.4229 130.6904 130.9737 131.1905 131.3593 131.8296 132.0077 132.3295 132.7916 132.9531 133.1503 133.3593 133.9562 134.2867 134.4864 134.9418 135.1572 135.2887 135.7326 136.0206 136.2734 136.6124 136.7990 136.9555 137.4068 137.5667 137.8300 138.0300 138.3621 138.9223 139.6659 139.8346 139.9716 140.3121 140.4926 140.5691 141.0540 141.1808 141.5901 141.7844 142.1251 142.2374 142.7678 143.0495 143.1667 143.6793 144.3953 144.6487 144.9781 145.2472 145.2858 145.7330 145.9506 146.1494 146.3103 146.6834 147.0860 147.1462 147.5284 148.1712 148.5095 148.7149 148.9001 149.4194 150.0101 150.3122 150.4704 150.9133 151.2811 151.3485 151.5705 151.7968 152.0389 152.6159 153.0832 153.2162 153.5831 153.7831 154.2716 154.5084 154.7904 155.5030 155.8441 156.0900 156.6030 156.6332 157.4542 158.1065 158.1848 159.2769 159.7674 159.8480 160.5278 161.2713 161.4530 162.3270 162.6204 162.9440 165.3129 165.3798 166.2112 167.0123 167.3513 168.2041 168.5218 168.7106 169.1557 169.6332 171.4592 172.6825 173.0723 173.1357 174.3072 174.6102 175.0870 175.3137 175.7564 176.3129 176.8407 176.8995 177.4740 178.1582 178.5204 178.5639 179.2080 180.0025 181.1458 181.2747 182.4138 182.6683 183.8032 184.9611 185.9239 185.9930 186.0264 186.3335 186.6533 187.0082 188.9912 189.4023 190.0595 193.0204 193.8793 194.5384 194.9546 195.4598 197.9015 201.8904 203.9926 204.2374 204.3114 205.3347 623.9135 626.2271 628.9868 631.8026 632.5077 633.3674 634.2286 634.7674 636.3680 637.1963 638.3318 639.0645 654.2773 895.7325 898.0253 898.1318 1194.5980 1194.9658 1195.3556 1200.5066 1200.9239</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="39">0 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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="39">N H C C H H O C C O N H H H C C O H O H N H H H C H H C C C C H C H C H H O H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="39">-0.140854 0.189987 -0.085852 0.322382 0.141514 0.158104 -0.361546 0.299264 -0.051932 -0.406005 -0.225555 0.137689 0.082907 0.186104 0.144430 0.007679 -0.255063 0.171972 -0.242802 0.247374 -0.084385 0.207151 0.224522 0.215310 -0.221309 0.131645 0.139468 0.025701 -0.109160 -0.201015 -0.121755 0.138725 -0.145001 0.109430 0.159221 0.142760 0.116194 -0.286188 0.238890</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="39">0 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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="39">N H C C H H O C C O N H H H C C O H O H N H H H C H H C C C C H C H C H H O H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="39">0.361005 -0.003651 -0.023284 -0.429383 0.043348 0.041864 0.107357 -0.338845 -0.031493 0.152810 0.293734 0.035031 0.032086 -0.008635 -0.371459 -0.052519 0.149919 0.047883 0.392976 -0.072836 0.589589 0.033894 0.045127 -0.078933 -0.000990 0.036638 0.052782 -0.116687 0.000644 -0.019187 0.003365 0.030700 -0.016247 0.017560 -0.206517 0.031666 0.020737 0.367998 -0.118047</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="39">0 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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="39">N H C C H H O C C O N H H H C C O H O H N H H H C H H C C C C H C H C H H O H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="39">7.1409 0.8100 6.0859 5.6776 0.8585 0.8419 8.3615 5.7007 6.0519 8.4060 7.2256 0.8623 0.9171 0.8139 5.8556 5.9923 8.2551 0.8280 8.2428 0.7526 7.0844 0.7928 0.7755 0.7847 6.2213 0.8684 0.8605 5.9743 6.1092 6.2010 6.1218 0.8613 6.1450 0.8906 5.8408 0.8572 0.8838 8.2862 0.7611</array>
                     <array dataType="xsd:double" dictRef="o:za" size="39">7.0000 1.0000 6.0000 6.0000 1.0000 1.0000 8.0000 6.0000 6.0000 8.0000 7.0000 1.0000 1.0000 1.0000 6.0000 6.0000 8.0000 1.0000 8.0000 1.0000 7.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 8.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="39">-0.1409 0.1900 -0.0859 0.3224 0.1415 0.1581 -0.3615 0.2993 -0.0519 -0.4060 -0.2256 0.1377 0.0829 0.1861 0.1444 0.0077 -0.2551 0.1720 -0.2428 0.2474 -0.0844 0.2072 0.2245 0.2153 -0.2213 0.1316 0.1395 0.0257 -0.1092 -0.2010 -0.1218 0.1387 -0.1450 0.1094 0.1592 0.1428 0.1162 -0.2862 0.2389</array>
                     <array dataType="xsd:double" dictRef="o:va" size="39">3.2872 1.0110 3.7838 4.2945 1.0281 1.0000 2.1105 4.1310 3.8443 2.1191 3.0670 1.0061 1.0336 1.0180 4.3808 3.7332 2.2483 1.0084 2.2567 1.0110 3.5415 0.9912 0.9798 1.1273 3.8612 1.0014 1.0149 3.5214 3.9521 3.9304 3.9593 1.0045 3.8626 1.0094 4.0681 1.0109 1.0155 2.2232 1.0271</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="39">3.2872 1.0110 3.7838 4.2945 1.0281 1.0000 2.1105 4.1310 3.8443 2.1191 3.0670 1.0061 1.0336 1.0180 4.3808 3.7332 2.2483 1.0084 2.2567 1.0110 3.5415 0.9912 0.9798 1.1273 3.8612 1.0014 1.0149 3.5214 3.9521 3.9304 3.9593 1.0045 3.8626 1.0094 4.0681 1.0109 1.0155 2.2232 1.0271</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="39">-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="40">0.9572 0.8940 1.3624 0.9478 0.9672 0.9665 1.9846 1.2955 0.9370 1.7443 0.9323 0.9986 0.9305 0.2920 0.9536 1.1884 0.9052 2.1735 0.9834 0.8616 0.9394 0.9460 0.9425 0.9432 0.7842 1.0286 1.0016 0.8274 1.3548 1.3113 1.4890 0.9758 1.4242 0.9845 1.3799 0.9699 1.3345 0.9796 1.1970 0.9594</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="40">0 1 0 2 0 7 2 3 2 4 2 5 3 6 3 18 7 8 7 9 8 10 8 11 8 12 9 23 10 13 10 14 14 15 14 16 15 17 15 20 15 24 18 19 20 21 20 22 20 23 24 25 24 26 24 27 27 28 27 29 28 30 28 31 29 32 29 33 30 34 30 35 32 34 32 36 34 37 37 38</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.088595994</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.222368912006</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">5.71301 -5.61446 0.09855 0.38820 -0.81483 -0.42663 3.66812 -1.26639 2.40172</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.44131</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">6.20532</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">296.30</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1047.22236891</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.32444244</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01694177</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalrotcorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltrasncorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltotal"
                             units="nonsi:hartree">-1046.87815216</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.01977431</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.32444244</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.34421675</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1046.87815216</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1046.87720796</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
