<?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="34">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="34">N H C H C C H H H O N H C H C C H H H O H H N H C H C C H H H O O H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="34">1 2 3 2 3 3 2 2 2 4 1 2 3 2 3 3 2 2 2 4 2 2 1 2 3 2 3 3 2 2 2 4 4 2</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="1.833478"
                        y3="-2.053129"
                        z3="-0.517963"/>
                  <atom elementType="H"
                        id="a2"
                        x3="0.857345"
                        y3="-1.698514"
                        z3="-0.709958"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.408966"
                        y3="-1.027197"
                        z3="0.434155"/>
                  <atom elementType="H"
                        id="a4"
                        x3="1.672188"
                        y3="-0.921757"
                        z3="1.242551"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.778869"
                        y3="-1.451159"
                        z3="0.956337"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.511872"
                        y3="0.213147"
                        z3="-0.485222"/>
                  <atom elementType="H"
                        id="a7"
                        x3="4.495185"
                        y3="-1.54318"
                        z3="0.123759"/>
                  <atom elementType="H"
                        id="a8"
                        x3="4.154277"
                        y3="-0.681663"
                        z3="1.64979"/>
                  <atom elementType="H"
                        id="a9"
                        x3="3.717444"
                        y3="-2.405018"
                        z3="1.507737"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.167942"
                        y3="0.082274"
                        z3="-1.516282"/>
                  <atom elementType="N"
                        id="a11"
                        x3="1.912411"
                        y3="1.377669"
                        z3="-0.108361"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.035878"
                        y3="2.117699"
                        z3="-0.805909"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.720009"
                        y3="1.492536"
                        z3="0.735264"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.910922"
                        y3="0.965044"
                        z3="1.68848"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.447741"
                        y3="2.966143"
                        z3="1.050283"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.447707"
                        y3="0.711372"
                        z3="0.070982"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.340861"
                        y3="3.418484"
                        z3="1.509143"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.197408"
                        y3="3.533919"
                        z3="0.137004"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.378253"
                        y3="3.068038"
                        z3="1.773554"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-0.235342"
                        y3="-0.393688"
                        z3="-0.468507"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.391869"
                        y3="-2.001286"
                        z3="-1.392871"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.83191"
                        y3="-3.015287"
                        z3="-0.15204"/>
                  <atom elementType="N"
                        id="a23"
                        x3="-1.682805"
                        y3="1.229334"
                        z3="0.138011"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.824666"
                        y3="2.126752"
                        z3="0.596445"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.858784"
                        y3="0.506019"
                        z3="-0.377566"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.735644"
                        y3="1.040842"
                        z3="0.028932"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.928183"
                        y3="0.48236"
                        z3="-1.906338"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.930834"
                        y3="-0.910915"
                        z3="0.219237"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.047679"
                        y3="-0.030494"
                        z3="-2.322163"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.828498"
                        y3="-0.068346"
                        z3="-2.218235"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.977915"
                        y3="1.509537"
                        z3="-2.301389"/>
                  <atom elementType="O"
                        id="a32"
                        x3="-3.338867"
                        y3="-1.88177"
                        z3="-0.373406"/>
                  <atom elementType="O"
                        id="a33"
                        x3="-2.549518"
                        y3="-0.922474"
                        z3="1.522337"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.706572"
                        y3="-1.835928"
                        z3="1.844485"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
               </bondArray>
               <formula concise="C9H18N3O4">
                  <atomArray count="9 18 3 4" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.11399999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H18N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6,11-12,15H,1-3,10H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/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">982</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">AAA-H_ct_015_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">124</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">748</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1234.9289789037 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">4.634e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.095 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">0.282 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.394 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">982</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">AAA-H_ct_015_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">124</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">748</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1242.1025770882 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">4.353e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.093 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">0.157 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.266 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="1.83347776"
                                 y3="-2.05312864"
                                 z3="-0.51796267">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="0.85734471"
                                 y3="-1.69851395"
                                 z3="-0.70995799">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.40896557"
                                 y3="-1.02719709"
                                 z3="0.43415533">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.67218784"
                                 y3="-0.9217573"
                                 z3="1.24255136">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.77886861"
                                 y3="-1.4511593"
                                 z3="0.95633665">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.51187206"
                                 y3="0.21314724"
                                 z3="-0.4852217">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="4.49518493"
                                 y3="-1.54317973"
                                 z3="0.12375882">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="4.15427675"
                                 y3="-0.68166283"
                                 z3="1.64979018">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="3.71744416"
                                 y3="-2.40501781"
                                 z3="1.50773655">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.16794184"
                                 y3="0.08227394"
                                 z3="-1.51628215">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="1.91241062"
                                 y3="1.37766894"
                                 z3="-0.10836103">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.03587809"
                                 y3="2.1176987"
                                 z3="-0.80590863">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.72000913"
                                 y3="1.49253559"
                                 z3="0.73526368">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.91092234"
                                 y3="0.96504439"
                                 z3="1.68847976">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.4477413"
                                 y3="2.96614341"
                                 z3="1.05028313">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.44770727"
                                 y3="0.71137228"
                                 z3="0.07098242">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.34086116"
                                 y3="3.41848379"
                                 z3="1.50914278">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.19740798"
                                 y3="3.53391887"
                                 z3="0.13700392">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.37825333"
                                 y3="3.06803804"
                                 z3="1.77355394">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-0.23534179"
                                 y3="-0.39368808"
                                 z3="-0.46850661">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.39186925"
                                 y3="-2.00128577"
                                 z3="-1.39287052">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.83190986"
                                 y3="-3.01528702"
                                 z3="-0.15203966">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a23"
                                 x3="-1.68280524"
                                 y3="1.22933399"
                                 z3="0.13801142">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.82466613"
                                 y3="2.12675224"
                                 z3="0.59644459">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.85878377"
                                 y3="0.506019"
                                 z3="-0.3775657">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.73564398"
                                 y3="1.04084152"
                                 z3="0.02893196">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.92818333"
                                 y3="0.48235955"
                                 z3="-1.90633792">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.93083392"
                                 y3="-0.91091486"
                                 z3="0.21923738">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.04767925"
                                 y3="-0.03049385"
                                 z3="-2.32216273">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.8284975"
                                 y3="-0.06834639"
                                 z3="-2.21823473">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.97791546"
                                 y3="1.50953682"
                                 z3="-2.30138928">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-3.33886745"
                                 y3="-1.88177023"
                                 z3="-0.37340633">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a33"
                                 x3="-2.54951846"
                                 y3="-0.92247363"
                                 z3="1.52233656">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.70657207"
                                 y3="-1.83592783"
                                 z3="1.84448519">
                              <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 a2" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a28 a33" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                        </bondArray>
                        <formula concise="C9H18N3O4">
                           <atomArray count="9 18 3 4" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.11399999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H18N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6,11-12,15H,1-3,10H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/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="1.848634"
                              y3="-2.06375"
                              z3="-0.518547"/>
                        <atom elementType="H"
                              id="a2"
                              x3="0.882705"
                              y3="-1.762077"
                              z3="-0.727534"/>
                        <atom elementType="C"
                              id="a3"
                              x3="2.393581"
                              y3="-1.02734"
                              z3="0.423618"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.663914"
                              y3="-0.928553"
                              z3="1.221413"/>
                        <atom elementType="C"
                              id="a5"
                              x3="3.759069"
                              y3="-1.436413"
                              z3="0.947898"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.494011"
                              y3="0.21376"
                              z3="-0.478366"/>
                        <atom elementType="H"
                              id="a7"
                              x3="4.472398"
                              y3="-1.529708"
                              z3="0.128812"/>
                        <atom elementType="H"
                              id="a8"
                              x3="4.126609"
                              y3="-0.672982"
                              z3="1.633836"/>
                        <atom elementType="H"
                              id="a9"
                              x3="3.700608"
                              y3="-2.378899"
                              z3="1.495806"/>
                        <atom elementType="O"
                              id="a10"
                              x3="3.144691"
                              y3="0.095309"
                              z3="-1.49813"/>
                        <atom elementType="N"
                              id="a11"
                              x3="1.899397"
                              y3="1.369551"
                              z3="-0.099914"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.026109"
                              y3="2.104172"
                              z3="-0.783258"/>
                        <atom elementType="C"
                              id="a13"
                              x3="0.709364"
                              y3="1.482821"
                              z3="0.733219"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.88946"
                              y3="0.967051"
                              z3="1.680195"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.44431"
                              y3="2.951898"
                              z3="1.037455"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-0.453448"
                              y3="0.714017"
                              z3="0.072128"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.331373"
                              y3="3.396955"
                              z3="1.486625"/>
                        <atom elementType="H"
                              id="a18"
                              x3="0.198833"
                              y3="3.509707"
                              z3="0.13095"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.369799"
                              y3="3.064894"
                              z3="1.75414"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-0.240172"
                              y3="-0.378116"
                              z3="-0.459184"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.40507"
                              y3="-2.022874"
                              z3="-1.378123"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.867311"
                              y3="-3.005311"
                              z3="-0.13403"/>
                        <atom elementType="N"
                              id="a23"
                              x3="-1.678349"
                              y3="1.231508"
                              z3="0.13706"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.818978"
                              y3="2.11615"
                              z3="0.589394"/>
                        <atom elementType="C"
                              id="a25"
                              x3="-2.846118"
                              y3="0.509953"
                              z3="-0.370884"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-3.717949"
                              y3="1.031069"
                              z3="0.033476"/>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.920234"
                              y3="0.49371"
                              z3="-1.89089"/>
                        <atom elementType="C"
                              id="a28"
                              x3="-2.913007"
                              y3="-0.900017"
                              z3="0.217736"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.050408"
                              y3="-0.007684"
                              z3="-2.311127"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-3.811172"
                              y3="-0.046006"
                              z3="-2.206635"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.969989"
                              y3="1.513952"
                              z3="-2.271869"/>
                        <atom elementType="O"
                              id="a32"
                              x3="-3.30683"
                              y3="-1.862478"
                              z3="-0.372636"/>
                        <atom elementType="O"
                              id="a33"
                              x3="-2.544477"
                              y3="-0.923251"
                              z3="1.516158"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-2.701211"
                              y3="-1.821654"
                              z3="1.833489"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a28 a33" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                     </bondArray>
                     <formula concise="C9H18N3O4">
                        <atomArray count="9 18 3 4" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">214.11399999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H18N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6,11-12,15H,1-3,10H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="1.862673"
                              y3="-2.070615"
                              z3="-0.528955"/>
                        <atom elementType="H"
                              id="a2"
                              x3="0.894566"
                              y3="-1.782314"
                              z3="-0.748542"/>
                        <atom elementType="C"
                              id="a3"
                              x3="2.390892"
                              y3="-1.030524"
                              z3="0.41733"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.654732"
                              y3="-0.937527"
                              z3="1.209859"/>
                        <atom elementType="C"
                              id="a5"
                              x3="3.755176"
                              y3="-1.430616"
                              z3="0.952306"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.491624"
                              y3="0.212141"
                              z3="-0.480683"/>
                        <atom elementType="H"
                              id="a7"
                              x3="4.473261"
                              y3="-1.529151"
                              z3="0.137865"/>
                        <atom elementType="H"
                              id="a8"
                              x3="4.117246"
                              y3="-0.66056"
                              z3="1.633701"/>
                        <atom elementType="H"
                              id="a9"
                              x3="3.696851"
                              y3="-2.368768"
                              z3="1.507746"/>
                        <atom elementType="O"
                              id="a10"
                              x3="3.141503"
                              y3="0.0966"
                              z3="-1.502009"/>
                        <atom elementType="N"
                              id="a11"
                              x3="1.902878"
                              y3="1.368156"
                              z3="-0.094584"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.035042"
                              y3="2.107441"
                              z3="-0.772145"/>
                        <atom elementType="C"
                              id="a13"
                              x3="0.710426"
                              y3="1.481487"
                              z3="0.735076"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.887142"
                              y3="0.970111"
                              z3="1.685281"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.444809"
                              y3="2.952115"
                              z3="1.032115"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-0.451055"
                              y3="0.710916"
                              z3="0.073151"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.334559"
                              y3="3.400392"
                              z3="1.472924"/>
                        <atom elementType="H"
                              id="a18"
                              x3="0.193764"
                              y3="3.504178"
                              z3="0.123597"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.36459"
                              y3="3.069585"
                              z3="1.753403"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-0.236675"
                              y3="-0.381248"
                              z3="-0.458566"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.427227"
                              y3="-2.027607"
                              z3="-1.383605"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.887587"
                              y3="-3.010692"
                              z3="-0.140367"/>
                        <atom elementType="N"
                              id="a23"
                              x3="-1.676104"
                              y3="1.228875"
                              z3="0.139023"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.815415"
                              y3="2.114142"
                              z3="0.59122"/>
                        <atom elementType="C"
                              id="a25"
                              x3="-2.846003"
                              y3="0.509716"
                              z3="-0.367214"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-3.716293"
                              y3="1.030071"
                              z3="0.041585"/>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.924564"
                              y3="0.498518"
                              z3="-1.886699"/>
                        <atom elementType="C"
                              id="a28"
                              x3="-2.914784"
                              y3="-0.90089"
                              z3="0.219052"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.058455"
                              y3="-0.005625"
                              z3="-2.311515"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-3.819496"
                              y3="-0.034182"
                              z3="-2.203176"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.969108"
                              y3="1.52074"
                              z3="-2.263238"/>
                        <atom elementType="O"
                              id="a32"
                              x3="-3.2959"
                              y3="-1.865364"
                              z3="-0.377153"/>
                        <atom elementType="O"
                              id="a33"
                              x3="-2.566796"
                              y3="-0.921578"
                              z3="1.523192"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-2.731416"
                              y3="-1.818558"
                              z3="1.842302"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a28 a33" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                     </bondArray>
                     <formula concise="C9H18N3O4">
                        <atomArray count="9 18 3 4" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">214.11399999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H18N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6,11-12,15H,1-3,10H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="1.873101"
                              y3="-2.07818"
                              z3="-0.538573"/>
                        <atom elementType="H"
                              id="a2"
                              x3="0.903923"
                              y3="-1.803271"
                              z3="-0.767398"/>
                        <atom elementType="C"
                              id="a3"
                              x3="2.38489"
                              y3="-1.033952"
                              z3="0.412077"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.640967"
                              y3="-0.945559"
                              z3="1.197746"/>
                        <atom elementType="C"
                              id="a5"
                              x3="3.747271"
                              y3="-1.424745"
                              z3="0.959376"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.487055"
                              y3="0.208991"
                              z3="-0.484747"/>
                        <atom elementType="H"
                              id="a7"
                              x3="4.471487"
                              y3="-1.528227"
                              z3="0.150786"/>
                        <atom elementType="H"
                              id="a8"
                              x3="4.102062"
                              y3="-0.646754"
                              z3="1.635709"/>
                        <atom elementType="H"
                              id="a9"
                              x3="3.688871"
                              y3="-2.357822"
                              z3="1.523403"/>
                        <atom elementType="O"
                              id="a10"
                              x3="3.135292"
                              y3="0.093564"
                              z3="-1.507377"/>
                        <atom elementType="N"
                              id="a11"
                              x3="1.905398"
                              y3="1.366495"
                              z3="-0.093042"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.042693"
                              y3="2.109044"
                              z3="-0.766077"/>
                        <atom elementType="C"
                              id="a13"
                              x3="0.712497"
                              y3="1.481969"
                              z3="0.735883"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.888535"
                              y3="0.974732"
                              z3="1.688628"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.446627"
                              y3="2.954107"
                              z3="1.026099"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-0.448741"
                              y3="0.709452"
                              z3="0.075254"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.339109"
                              y3="3.406509"
                              z3="1.457355"/>
                        <atom elementType="H"
                              id="a18"
                              x3="0.188083"
                              y3="3.499898"
                              z3="0.115805"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.357483"
                              y3="3.075217"
                              z3="1.752788"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-0.233534"
                              y3="-0.381657"
                              z3="-0.457908"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.444851"
                              y3="-2.028661"
                              z3="-1.388456"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.905722"
                              y3="-3.017947"
                              z3="-0.149435"/>
                        <atom elementType="N"
                              id="a23"
                              x3="-1.674309"
                              y3="1.226466"
                              z3="0.144575"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.812884"
                              y3="2.111692"
                              z3="0.59727"/>
                        <atom elementType="C"
                              id="a25"
                              x3="-2.845161"
                              y3="0.509099"
                              z3="-0.362179"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-3.714374"
                              y3="1.027375"
                              z3="0.051671"/>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.927409"
                              y3="0.50473"
                              z3="-1.881327"/>
                        <atom elementType="C"
                              id="a28"
                              x3="-2.911404"
                              y3="-0.903962"
                              z3="0.218503"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.066147"
                              y3="-0.003898"
                              z3="-2.310821"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-3.827248"
                              y3="-0.01963"
                              z3="-2.198263"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.965376"
                              y3="1.52913"
                              z3="-2.252951"/>
                        <atom elementType="O"
                              id="a32"
                              x3="-3.274795"
                              y3="-1.870411"
                              z3="-0.385635"/>
                        <atom elementType="O"
                              id="a33"
                              x3="-2.583221"
                              y3="-0.923766"
                              z3="1.527828"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-2.751043"
                              y3="-1.820664"
                              z3="1.845712"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a28 a33" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                     </bondArray>
                     <formula concise="C9H18N3O4">
                        <atomArray count="9 18 3 4" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">214.11399999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H18N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6,11-12,15H,1-3,10H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="1.874892"
                              y3="-2.08011"
                              z3="-0.539874"/>
                        <atom elementType="H"
                              id="a2"
                              x3="0.905078"
                              y3="-1.808565"
                              z3="-0.770121"/>
                        <atom elementType="C"
                              id="a3"
                              x3="2.382671"
                              y3="-1.034814"
                              z3="0.41173"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.636467"
                              y3="-0.946694"
                              z3="1.195188"/>
                        <atom elementType="C"
                              id="a5"
                              x3="3.744143"
                              y3="-1.423233"
                              z3="0.963047"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.485737"
                              y3="0.207392"
                              z3="-0.48604"/>
                        <atom elementType="H"
                              id="a7"
                              x3="4.470515"
                              y3="-1.528126"
                              z3="0.156566"/>
                        <atom elementType="H"
                              id="a8"
                              x3="4.096482"
                              y3="-0.642963"
                              z3="1.638041"/>
                        <atom elementType="H"
                              id="a9"
                              x3="3.685308"
                              y3="-2.354762"
                              z3="1.529547"/>
                        <atom elementType="O"
                              id="a10"
                              x3="3.133409"
                              y3="0.090386"
                              z3="-1.508893"/>
                        <atom elementType="N"
                              id="a11"
                              x3="1.905905"
                              y3="1.365825"
                              z3="-0.094647"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.043889"
                              y3="2.10802"
                              z3="-0.767901"/>
                        <atom elementType="C"
                              id="a13"
                              x3="0.713522"
                              y3="1.482699"
                              z3="0.734841"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.89026"
                              y3="0.976772"
                              z3="1.688151"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.447817"
                              y3="2.955293"
                              z3="1.022977"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-0.44825"
                              y3="0.70963"
                              z3="0.075596"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.341226"
                              y3="3.40909"
                              z3="1.450832"/>
                        <atom elementType="H"
                              id="a18"
                              x3="0.186336"
                              y3="3.499057"
                              z3="0.112325"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.354329"
                              y3="3.077352"
                              z3="1.751664"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-0.233085"
                              y3="-0.380633"
                              z3="-0.459213"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.447541"
                              y3="-2.026989"
                              z3="-1.389036"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.9106"
                              y3="-3.020271"
                              z3="-0.152017"/>
                        <atom elementType="N"
                              id="a23"
                              x3="-1.674177"
                              y3="1.225524"
                              z3="0.147837"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.812715"
                              y3="2.110308"
                              z3="0.601387"/>
                        <atom elementType="C"
                              id="a25"
                              x3="-2.845155"
                              y3="0.508754"
                              z3="-0.359682"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-3.714174"
                              y3="1.025309"
                              z3="0.05663"/>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.928753"
                              y3="0.508293"
                              z3="-1.878728"/>
                        <atom elementType="C"
                              id="a28"
                              x3="-2.908802"
                              y3="-0.906108"
                              z3="0.216948"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.069549"
                              y3="-0.002084"
                              z3="-2.31022"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-3.8305"
                              y3="-0.012587"
                              z3="-2.196034"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.964057"
                              y3="1.533674"
                              z3="-2.247899"/>
                        <atom elementType="O"
                              id="a32"
                              x3="-3.264454"
                              y3="-1.872739"
                              z3="-0.391441"/>
                        <atom elementType="O"
                              id="a33"
                              x3="-2.586761"
                              y3="-0.927482"
                              z3="1.527772"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-2.751732"
                              y3="-1.825854"
                              z3="1.842945"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a28 a33" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                     </bondArray>
                     <formula concise="C9H18N3O4">
                        <atomArray count="9 18 3 4" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">214.11399999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H18N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6,11-12,15H,1-3,10H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="1.874867"
                              y3="-2.081584"
                              z3="-0.539156"/>
                        <atom elementType="H"
                              id="a2"
                              x3="0.904581"
                              y3="-1.812516"
                              z3="-0.769408"/>
                        <atom elementType="C"
                              id="a3"
                              x3="2.380396"
                              y3="-1.035248"
                              z3="0.412552"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.632632"
                              y3="-0.94637"
                              z3="1.194391"/>
                        <atom elementType="C"
                              id="a5"
                              x3="3.74097"
                              y3="-1.422373"
                              z3="0.966993"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.484614"
                              y3="0.205714"
                              z3="-0.486944"/>
                        <atom elementType="H"
                              id="a7"
                              x3="4.469029"
                              y3="-1.528358"
                              z3="0.162178"/>
                        <atom elementType="H"
                              id="a8"
                              x3="4.091612"
                              y3="-0.640719"
                              z3="1.641278"/>
                        <atom elementType="H"
                              id="a9"
                              x3="3.681391"
                              y3="-2.352876"
                              z3="1.535082"/>
                        <atom elementType="O"
                              id="a10"
                              x3="3.131868"
                              y3="0.086267"
                              z3="-1.509809"/>
                        <atom elementType="N"
                              id="a11"
                              x3="1.906288"
                              y3="1.365336"
                              z3="-0.097108"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.044141"
                              y3="2.106172"
                              z3="-0.771864"/>
                        <atom elementType="C"
                              id="a13"
                              x3="0.714606"
                              y3="1.484053"
                              z3="0.733102"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.892223"
                              y3="0.97967"
                              z3="1.687063"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.449248"
                              y3="2.95718"
                              z3="1.018859"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-0.447843"
                              y3="0.710321"
                              z3="0.075688"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.343461"
                              y3="3.412152"
                              z3="1.443764"/>
                        <atom elementType="H"
                              id="a18"
                              x3="0.185402"
                              y3="3.498954"
                              z3="0.107718"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.351285"
                              y3="3.080433"
                              z3="1.749109"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-0.232635"
                              y3="-0.378791"
                              z3="-0.461257"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.447256"
                              y3="-2.025383"
                              z3="-1.388406"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.913402"
                              y3="-3.022107"
                              z3="-0.152518"/>
                        <atom elementType="N"
                              id="a23"
                              x3="-1.674302"
                              y3="1.22452"
                              z3="0.151708"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.813037"
                              y3="2.108623"
                              z3="0.606495"/>
                        <atom elementType="C"
                              id="a25"
                              x3="-2.845152"
                              y3="0.508084"
                              z3="-0.356778"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-3.714203"
                              y3="1.021822"
                              z3="0.062851"/>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.930604"
                              y3="0.513033"
                              z3="-1.875704"/>
                        <atom elementType="C"
                              id="a28"
                              x3="-2.904855"
                              y3="-0.909302"
                              z3="0.214103"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.073174"
                              y3="0.001994"
                              z3="-2.309917"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-3.833914"
                              y3="-0.00476"
                              z3="-2.193668"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.964097"
                              y3="1.539708"
                              z3="-2.241419"/>
                        <atom elementType="O"
                              id="a32"
                              x3="-3.252936"
                              y3="-1.875398"
                              z3="-0.399448"/>
                        <atom elementType="O"
                              id="a33"
                              x3="-2.587465"
                              y3="-0.934036"
                              z3="1.525985"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-2.747183"
                              y3="-1.834852"
                              z3="1.836764"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a28 a33" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                     </bondArray>
                     <formula concise="C9H18N3O4">
                        <atomArray count="9 18 3 4" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">214.11399999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H18N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6,11-12,15H,1-3,10H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="1.873742"
                              y3="-2.081821"
                              z3="-0.53757"/>
                        <atom elementType="H"
                              id="a2"
                              x3="0.903345"
                              y3="-1.812691"
                              z3="-0.767352"/>
                        <atom elementType="C"
                              id="a3"
                              x3="2.379737"
                              y3="-1.03515"
                              z3="0.413537"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.631985"
                              y3="-0.945389"
                              z3="1.195295"/>
                        <atom elementType="C"
                              id="a5"
                              x3="3.740067"
                              y3="-1.42258"
                              z3="0.968345"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.484523"
                              y3="0.205143"
                              z3="-0.486869"/>
                        <atom elementType="H"
                              id="a7"
                              x3="4.468271"
                              y3="-1.528888"
                              z3="0.163711"/>
                        <atom elementType="H"
                              id="a8"
                              x3="4.090786"
                              y3="-0.640987"
                              z3="1.642659"/>
                        <atom elementType="H"
                              id="a9"
                              x3="3.680053"
                              y3="-2.35301"
                              z3="1.536509"/>
                        <atom elementType="O"
                              id="a10"
                              x3="3.131771"
                              y3="0.084589"
                              z3="-1.509595"/>
                        <atom elementType="N"
                              id="a11"
                              x3="1.906529"
                              y3="1.365277"
                              z3="-0.098065"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.044161"
                              y3="2.105264"
                              z3="-0.773793"/>
                        <atom elementType="C"
                              id="a13"
                              x3="0.714979"
                              y3="1.484886"
                              z3="0.732176"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.892733"
                              y3="0.981385"
                              z3="1.686578"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.449763"
                              y3="2.958311"
                              z3="1.016564"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-0.44767"
                              y3="0.710761"
                              z3="0.075552"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.344112"
                              y3="3.413633"
                              z3="1.4408"/>
                        <atom elementType="H"
                              id="a18"
                              x3="0.185682"
                              y3="3.499185"
                              z3="0.104963"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.350569"
                              y3="3.082361"
                              z3="1.746893"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-0.232368"
                              y3="-0.377838"
                              z3="-0.462367"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.445638"
                              y3="-2.025671"
                              z3="-1.387164"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.912571"
                              y3="-3.022271"
                              z3="-0.150809"/>
                        <atom elementType="N"
                              id="a23"
                              x3="-1.674417"
                              y3="1.224004"
                              z3="0.153305"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.81334"
                              y3="2.107822"
                              z3="0.608579"/>
                        <atom elementType="C"
                              id="a25"
                              x3="-2.845118"
                              y3="0.507533"
                              z3="-0.355528"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-3.714259"
                              y3="1.019518"
                              z3="0.066032"/>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.931817"
                              y3="0.515591"
                              z3="-1.87437"/>
                        <atom elementType="C"
                              id="a28"
                              x3="-2.902661"
                              y3="-0.911198"
                              z3="0.21222"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.074555"
                              y3="0.005716"
                              z3="-2.310294"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-3.83518"
                              y3="-0.001868"
                              z3="-2.192731"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.965952"
                              y3="1.542999"
                              z3="-2.237956"/>
                        <atom elementType="O"
                              id="a32"
                              x3="-3.248715"
                              y3="-1.876553"
                              z3="-0.403628"/>
                        <atom elementType="O"
                              id="a33"
                              x3="-2.585652"
                              y3="-0.938315"
                              z3="1.52414"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-2.742872"
                              y3="-1.840382"
                              z3="1.832513"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a28 a33" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                     </bondArray>
                     <formula concise="C9H18N3O4">
                        <atomArray count="9 18 3 4" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">214.11399999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H18N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6,11-12,15H,1-3,10H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="1.872193"
                              y3="-2.082025"
                              z3="-0.535489"/>
                        <atom elementType="H"
                              id="a2"
                              x3="0.90199"
                              y3="-1.81226"
                              z3="-0.765231"/>
                        <atom elementType="C"
                              id="a3"
                              x3="2.379082"
                              y3="-1.035001"
                              z3="0.414766"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.631537"
                              y3="-0.944144"
                              z3="1.196617"/>
                        <atom elementType="C"
                              id="a5"
                              x3="3.739181"
                              y3="-1.423083"
                              z3="0.969674"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.484598"
                              y3="0.204587"
                              z3="-0.486538"/>
                        <atom elementType="H"
                              id="a7"
                              x3="4.467296"
                              y3="-1.529898"
                              z3="0.16503"/>
                        <atom elementType="H"
                              id="a8"
                              x3="4.090372"
                              y3="-0.64168"
                              z3="1.643962"/>
                        <atom elementType="H"
                              id="a9"
                              x3="3.678614"
                              y3="-2.353455"
                              z3="1.537883"/>
                        <atom elementType="O"
                              id="a10"
                              x3="3.131983"
                              y3="0.082962"
                              z3="-1.509038"/>
                        <atom elementType="N"
                              id="a11"
                              x3="1.906987"
                              y3="1.365272"
                              z3="-0.09875"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.044703"
                              y3="2.104469"
                              z3="-0.775329"/>
                        <atom elementType="C"
                              id="a13"
                              x3="0.71535"
                              y3="1.485951"
                              z3="0.731175"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.892928"
                              y3="0.983649"
                              z3="1.686251"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.45024"
                              y3="2.959786"
                              z3="1.013635"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-0.447381"
                              y3="0.711301"
                              z3="0.075298"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.34459"
                              y3="3.415519"
                              z3="1.437424"/>
                        <atom elementType="H"
                              id="a18"
                              x3="0.186353"
                              y3="3.499465"
                              z3="0.101275"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.350172"
                              y3="3.084981"
                              z3="1.743676"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-0.231847"
                              y3="-0.376691"
                              z3="-0.463728"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.44391"
                              y3="-2.027043"
                              z3="-1.385275"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.910388"
                              y3="-3.022184"
                              z3="-0.147959"/>
                        <atom elementType="N"
                              id="a23"
                              x3="-1.674503"
                              y3="1.223346"
                              z3="0.155019"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.813682"
                              y3="2.106922"
                              z3="0.610684"/>
                        <atom elementType="C"
                              id="a25"
                              x3="-2.844996"
                              y3="0.506727"
                              z3="-0.354087"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-3.71425"
                              y3="1.01646"
                              z3="0.069961"/>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.933481"
                              y3="0.518704"
                              z3="-1.872801"/>
                        <atom elementType="C"
                              id="a28"
                              x3="-2.899999"
                              y3="-0.913594"
                              z3="0.209894"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.075842"
                              y3="0.011435"
                              z3="-2.311057"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-3.836323"
                              y3="0.000613"
                              z3="-2.191612"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.969703"
                              y3="1.547036"
                              z3="-2.233569"/>
                        <atom elementType="O"
                              id="a32"
                              x3="-3.244808"
                              y3="-1.877827"
                              z3="-0.408414"/>
                        <atom elementType="O"
                              id="a33"
                              x3="-2.582402"
                              y3="-0.943808"
                              z3="1.521606"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-2.737599"
                              y3="-1.847125"
                              z3="1.827327"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a28 a33" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                     </bondArray>
                     <formula concise="C9H18N3O4">
                        <atomArray count="9 18 3 4" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">214.11399999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H18N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6,11-12,15H,1-3,10H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="1.871291"
                              y3="-2.082178"
                              z3="-0.53433"/>
                        <atom elementType="H"
                              id="a2"
                              x3="0.901446"
                              y3="-1.811674"
                              z3="-0.764789"/>
                        <atom elementType="C"
                              id="a3"
                              x3="2.378572"
                              y3="-1.034965"
                              z3="0.415507"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.631003"
                              y3="-0.943433"
                              z3="1.197274"/>
                        <atom elementType="C"
                              id="a5"
                              x3="3.738412"
                              y3="-1.423514"
                              z3="0.970729"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.484791"
                              y3="0.204227"
                              z3="-0.486236"/>
                        <atom elementType="H"
                              id="a7"
                              x3="4.466538"
                              y3="-1.530947"
                              z3="0.166177"/>
                        <atom elementType="H"
                              id="a8"
                              x3="4.089941"
                              y3="-0.642087"
                              z3="1.644812"/>
                        <atom elementType="H"
                              id="a9"
                              x3="3.677331"
                              y3="-2.35369"
                              z3="1.539208"/>
                        <atom elementType="O"
                              id="a10"
                              x3="3.132451"
                              y3="0.082025"
                              z3="-1.508483"/>
                        <atom elementType="N"
                              id="a11"
                              x3="1.907474"
                              y3="1.365261"
                              z3="-0.099007"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.045639"
                              y3="2.104137"
                              z3="-0.775847"/>
                        <atom elementType="C"
                              id="a13"
                              x3="0.715615"
                              y3="1.4867"
                              z3="0.730457"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.892846"
                              y3="0.985288"
                              z3="1.686078"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.450548"
                              y3="2.960848"
                              z3="1.011431"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-0.447102"
                              y3="0.711708"
                              z3="0.074948"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.344852"
                              y3="3.416917"
                              z3="1.434958"/>
                        <atom elementType="H"
                              id="a18"
                              x3="0.186888"
                              y3="3.499594"
                              z3="0.098457"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.349989"
                              y3="3.086923"
                              z3="1.74118"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-0.23137"
                              y3="-0.375787"
                              z3="-0.465002"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.443488"
                              y3="-2.028479"
                              z3="-1.38386"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.908377"
                              y3="-3.022055"
                              z3="-0.146003"/>
                        <atom elementType="N"
                              id="a23"
                              x3="-1.67451"
                              y3="1.22284"
                              z3="0.15617"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.813858"
                              y3="2.10626"
                              z3="0.612088"/>
                        <atom elementType="C"
                              id="a25"
                              x3="-2.844884"
                              y3="0.50609"
                              z3="-0.353005"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-3.714181"
                              y3="1.014207"
                              z3="0.072905"/>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.934852"
                              y3="0.520885"
                              z3="-1.871605"/>
                        <atom elementType="C"
                              id="a28"
                              x3="-2.898134"
                              y3="-0.915316"
                              z3="0.208379"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.076624"
                              y3="0.016167"
                              z3="-2.311681"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-3.836981"
                              y3="0.001697"
                              z3="-2.190646"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.973376"
                              y3="1.54987"
                              z3="-2.230273"/>
                        <atom elementType="O"
                              id="a32"
                              x3="-3.242649"
                              y3="-1.878678"
                              z3="-0.41146"/>
                        <atom elementType="O"
                              id="a33"
                              x3="-2.579582"
                              y3="-0.94775"
                              z3="1.519817"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-2.734106"
                              y3="-1.851727"
                              z3="1.823931"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a28 a33" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                     </bondArray>
                     <formula concise="C9H18N3O4">
                        <atomArray count="9 18 3 4" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">214.11399999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H18N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6,11-12,15H,1-3,10H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="1.870929"
                              y3="-2.082289"
                              z3="-0.534044"/>
                        <atom elementType="H"
                              id="a2"
                              x3="0.901556"
                              y3="-1.811163"
                              z3="-0.76575"/>
                        <atom elementType="C"
                              id="a3"
                              x3="2.377987"
                              y3="-1.035028"
                              z3="0.415852"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.63003"
                              y3="-0.943141"
                              z3="1.197214"/>
                        <atom elementType="C"
                              id="a5"
                              x3="3.737417"
                              y3="-1.423876"
                              z3="0.971871"/>
                        <atom elementType="C"
                              id="a6"
                              x3="2.485063"
                              y3="0.203985"
                              z3="-0.48601"/>
                        <atom elementType="H"
                              id="a7"
                              x3="4.465835"
                              y3="-1.532017"
                              z3="0.167673"/>
                        <atom elementType="H"
                              id="a8"
                              x3="4.089005"
                              y3="-0.642241"
                              z3="1.645683"/>
                        <atom elementType="H"
                              id="a9"
                              x3="3.675724"
                              y3="-2.353737"
                              z3="1.540798"/>
                        <atom elementType="O"
                              id="a10"
                              x3="3.133192"
                              y3="0.08146"
                              z3="-1.50792"/>
                        <atom elementType="N"
                              id="a11"
                              x3="1.907996"
                              y3="1.365263"
                              z3="-0.099125"/>
                        <atom elementType="H"
                              id="a12"
                              x3="2.046836"
                              y3="2.104083"
                              z3="-0.775886"/>
                        <atom elementType="C"
                              id="a13"
                              x3="0.715858"
                              y3="1.487266"
                              z3="0.729823"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.892674"
                              y3="0.986469"
                              z3="1.685856"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.450822"
                              y3="2.961644"
                              z3="1.009717"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-0.446808"
                              y3="0.712102"
                              z3="0.074411"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.345104"
                              y3="3.417983"
                              z3="1.433005"/>
                        <atom elementType="H"
                              id="a18"
                              x3="0.187262"
                              y3="3.499689"
                              z3="0.096304"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.349766"
                              y3="3.088354"
                              z3="1.739298"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-0.230902"
                              y3="-0.374878"
                              z3="-0.466494"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.444101"
                              y3="-2.029579"
                              z3="-1.382972"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.906778"
                              y3="-3.021976"
                              z3="-0.14513"/>
                        <atom elementType="N"
                              id="a23"
                              x3="-1.674456"
                              y3="1.222471"
                              z3="0.156981"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.813925"
                              y3="2.105683"
                              z3="0.613267"/>
                        <atom elementType="C"
                              id="a25"
                              x3="-2.844773"
                              y3="0.505578"
                              z3="-0.352091"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-3.714062"
                              y3="1.012511"
                              z3="0.075257"/>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.93605"
                              y3="0.522367"
                              z3="-1.870589"/>
                        <atom elementType="C"
                              id="a28"
                              x3="-2.896713"
                              y3="-0.916571"
                              z3="0.20751"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.07723"
                              y3="0.019907"
                              z3="-2.312112"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-3.83747"
                              y3="0.00196"
                              z3="-2.189647"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.976782"
                              y3="1.551801"
                              z3="-2.227728"/>
                        <atom elementType="O"
                              id="a32"
                              x3="-3.241357"
                              y3="-1.879303"
                              z3="-0.413241"/>
                        <atom elementType="O"
                              id="a33"
                              x3="-2.577063"
                              y3="-0.950553"
                              z3="1.518661"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-2.73151"
                              y3="-1.854863"
                              z3="1.821836"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a28 a33" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                     </bondArray>
                     <formula concise="C9H18N3O4">
                        <atomArray count="9 18 3 4" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">214.11399999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H18N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6,11-12,15H,1-3,10H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-819.416415618326</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-819.420440708311</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-819.420523083106</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-819.420549783200</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-819.420553579257</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-819.420555604688</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-819.420556059670</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-819.420556242287</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-819.420556253486</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-819.420556259980</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="34">N H C H C C H H H O N H C H C C H H H O H H N H C H C C H H H O O H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="34">0.587991 -0.007457 -0.067006 0.030340 0.029307 -0.371691 0.034753 0.039235 0.025715 0.092628 0.324112 0.012024 -0.116764 0.042608 0.020580 -0.327560 0.035528 0.025937 0.024990 0.089927 0.056258 0.046520 0.355423 -0.004466 -0.103051 0.049060 0.025324 -0.415206 0.022676 0.034199 0.019995 0.128178 0.329140 -0.069246</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="34">N H C H C C H H H O N H C H C C H H H O H H N H C H C C H H H O O H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="34">7.0712 0.7448 6.0105 0.8756 6.2684 5.7898 0.8675 0.8796 0.8901 8.3441 7.1773 0.8092 5.9413 0.8838 6.3211 5.6567 0.8647 0.8748 0.9026 8.5102 0.7644 0.7722 7.1695 0.8034 5.9176 0.8812 6.2833 5.7298 0.8939 0.8731 0.9002 8.2820 8.2878 0.7584</array>
                     <array dataType="xsd:double" dictRef="o:za" size="34">7.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 7.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 7.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 8.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="34">-0.0712 0.2552 -0.0105 0.1244 -0.2684 0.2102 0.1325 0.1204 0.1099 -0.3441 -0.1773 0.1908 0.0587 0.1162 -0.3211 0.3433 0.1353 0.1252 0.0974 -0.5102 0.2356 0.2278 -0.1695 0.1966 0.0824 0.1188 -0.2833 0.2702 0.1061 0.1269 0.0998 -0.2820 -0.2878 0.2416</array>
                     <array dataType="xsd:double" dictRef="o:va" size="34">3.5758 1.0258 3.9386 1.0102 3.9442 4.2933 1.0087 1.0025 1.0008 2.1779 3.1287 1.0138 3.8857 0.9858 3.9482 4.0308 1.0020 0.9952 1.0027 1.9790 0.9972 0.9742 3.3103 1.0031 3.7815 1.0006 3.9587 4.3312 1.0114 1.0084 1.0050 2.2263 2.1846 1.0147</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="34">3.5758 1.0258 3.9386 1.0102 3.9442 4.2933 1.0087 1.0025 1.0008 2.1779 3.1287 1.0138 3.8857 0.9858 3.9482 4.0308 1.0020 0.9952 1.0027 1.9790 0.9972 0.9742 3.3103 1.0031 3.7815 1.0006 3.9587 4.3312 1.0114 1.0084 1.0050 2.2263 2.1846 1.0147</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="34">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="34">0.8614 0.8744 0.9106 0.9378 0.1268 0.9873 1.0033 0.9204 0.9665 0.9755 0.9820 2.0135 1.2479 0.9444 0.9148 0.9932 0.9578 0.9310 0.9834 0.9883 0.9841 1.6462 1.3775 0.9566 0.8796 0.9760 0.9805 0.9198 0.9800 0.9725 0.9882 2.1482 1.1996 0.9481</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="34">0 1 0 2 0 20 0 21 1 19 2 3 2 4 2 5 4 6 4 7 4 8 5 9 5 10 10 11 10 12 12 13 12 14 12 15 14 16 14 17 14 18 15 19 15 22 22 23 22 24 24 25 24 26 24 27 26 28 26 29 26 30 27 31 27 32 32 33</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="34">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="34">N H C H C C H H H O N H C H C C H H H O H H N H C H C C H H H O O H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="34">-0.071208 0.255174 -0.010527 0.124352 -0.268354 0.210205 0.132498 0.120440 0.109876 -0.344068 -0.177297 0.190843 0.058664 0.116180 -0.321062 0.343326 0.135326 0.125246 0.097357 -0.510203 0.235629 0.227758 -0.169540 0.196589 0.082432 0.118833 -0.283339 0.270230 0.106149 0.126915 0.099809 -0.282042 -0.287767 0.241579</array>
                  </module>
               </module>
               <module cmlx:templateRef="irspectrum">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="96">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</array>
                  <array dataType="xsd:double" dictRef="cc:frequency" size="96">63.76 90.45 94.18 117.44 124.37 139.79 156.11 176.42 220.07 246.26 280.74 298.10 304.97 338.04 356.66 374.27 381.01 389.98 409.03 422.60 455.08 485.01 523.97 532.24 555.11 559.60 617.40 659.29 665.16 723.67 740.86 773.89 784.78 814.40 823.46 834.47 897.82 927.85 962.38 1000.38 1013.50 1029.85 1066.41 1094.52 1124.69 1132.39 1146.92 1156.33 1168.16 1208.95 1212.18 1253.15 1309.96 1323.93 1337.40 1361.73 1367.02 1379.46 1402.91 1406.31 1447.03 1449.04 1454.56 1463.94 1478.96 1503.19 1504.76 1507.07 1518.01 1521.60 1522.71 1529.17 1595.60 1614.62 1661.06 1697.23 1736.19 1804.78 2974.25 2978.40 2980.13 2993.11 3002.72 3011.95 3047.19 3052.77 3060.57 3061.68 3070.02 3074.37 3080.36 3284.27 3424.05 3460.17 3544.45 3616.49</array>
                  <array dataType="xsd:double" dictRef="o:t2" size="96">0.002592 0.002500 0.000499 0.002204 0.001233 0.001725 0.003363 0.003135 0.000141 0.004800 0.001623 0.000947 0.000634 0.009161 0.003156 0.000016 0.000439 0.000078 0.000614 0.001505 0.003335 0.001963 0.001834 0.000281 0.002087 0.002727 0.004241 0.000294 0.003919 0.002209 0.003254 0.006574 0.000132 0.001538 0.004118 0.001329 0.000644 0.000747 0.000538 0.000006 0.001633 0.002208 0.000311 0.001120 0.000247 0.001078 0.002886 0.000538 0.001036 0.006359 0.003925 0.003243 0.001915 0.005065 0.000447 0.000090 0.000047 0.001240 0.000248 0.002517 0.000811 0.001126 0.001086 0.001976 0.013411 0.000805 0.000587 0.000400 0.000374 0.000074 0.000725 0.000737 0.008458 0.001430 0.009149 0.002200 0.012341 0.010064 0.000055 0.000085 0.000086 0.000179 0.000200 0.012772 0.000155 0.000127 0.000050 0.000115 0.000111 0.000226 0.000081 0.001644 0.001656 0.000892 0.001207 0.001698</array>
                  <matrix cols="3"
                          dataType="xsd:double"
                          dictRef="cc:displacement"
                          rows="96">0.049029 0.003144 -0.013344 -0.031860 -0.005426 -0.038154 -0.005674 -0.010860 -0.018684 0.031715 -0.014736 0.031318 -0.029206 0.014771 0.012704 -0.033636 0.022580 -0.009153 0.024741 0.017610 -0.049399 -0.036429 0.033447 0.026262 -0.004455 0.000218 -0.011007 -0.056351 0.039399 0.008502 0.033069 0.020122 0.011159 -0.023048 0.018116 -0.009343 0.011254 0.009921 0.020215 0.001931 -0.090875 0.029988 0.044359 -0.030218 -0.016578 -0.001827 0.000521 -0.003483 0.014981 0.001587 -0.014561 -0.007053 -0.005298 0.000456 0.022697 -0.002040 -0.009723 0.037360 -0.009812 -0.003653 -0.056999 0.006150 -0.006936 0.042118 -0.012983 0.004478 -0.023526 0.016384 -0.031806 0.004005 0.006895 -0.014736 -0.024728 0.017961 0.033950 -0.005635 -0.032639 -0.040372 -0.002155 -0.058101 0.029328 -0.012210 0.003148 -0.011639 0.003758 0.032452 -0.053397 -0.044211 -0.004137 -0.015396 -0.002212 -0.053619 -0.019333 -0.075487 -0.001515 0.029557 0.010828 -0.003476 -0.001705 -0.036457 0.010999 -0.009365 0.036411 0.035928 0.038754 0.032615 0.014066 -0.008185 0.020644 -0.014611 0.002148 0.026645 -0.005931 -0.001394 0.008663 -0.003401 -0.021249 -0.000281 0.001742 -0.001674 -0.026286 0.030694 0.000229 -0.043644 0.013838 -0.010552 -0.005962 -0.007396 0.014863 0.000876 0.000586 0.033455 -0.013763 -0.004838 -0.005829 0.010712 0.003651 -0.030819 0.009346 -0.015485 0.050587 0.021927 0.007581 -0.000403 0.009318 0.019319 -0.023997 -0.020590 -0.013616 0.075830 -0.042471 0.009681 -0.045033 -0.046786 0.032415 -0.001693 0.038061 0.011701 0.018138 -0.042587 0.056603 0.006887 -0.013984 0.001347 -0.015814 0.007950 0.004098 0.003181 0.001601 0.006405 -0.001723 0.032722 -0.005053 -0.011993 -0.007905 -0.013424 0.002256 0.038191 -0.016225 0.028192 0.009424 0.008860 0.025368 0.001747 0.031227 0.012178 0.011251 0.026319 0.016347 0.034713 -0.027677 0.002276 0.031045 -0.098645 -0.052119 0.019401 -0.018184 0.009873 0.020440 -0.013012 -0.000511 0.015865 -0.006966 -0.009968 0.011030 -0.014319 0.006864 -0.004443 -0.004153 0.006043 0.003324 -0.025541 0.007865 0.014354 0.005736 0.022313 -0.091953 -0.000594 0.001434 0.018285 -0.005812 0.032586 0.067090 -0.064869 -0.020989 0.024802 -0.039808 0.000153 -0.078831 0.029688 0.072427 0.036627 0.072064 0.059410 -0.006481 0.003648 -0.000217 0.000327 -0.007969 0.004662 -0.000517 -0.007919 0.004751 -0.002217 0.008393 -0.010177 -0.013378 0.001113 0.004473 0.099012 -0.053956 0.007609 -0.006970 -0.003308 0.009784 0.005438 -0.009854 0.000807 -0.005973 -0.002702 0.002668 0.010115 0.000796 0.003441 0.001438 -0.010439 0.000378 0.011745 -0.005491 -0.007599 -0.008555 0.001367 0.002449 -0.027412 0.006345 0.029197 0.002098 -0.037814 0.014895 -0.002344 -0.025955 0.014604 -0.010106 0.030359 0.013542 -0.005957 -0.032141 0.025088</matrix>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="748">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</array>
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                            dictRef="cc:energy"
                            size="748"
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                             rows="96">-0.073451 -0.009113 0.020129 0.017304 0.009564 0.060425 -0.049447 -0.003683 -0.015027 0.034893 -0.021383 0.024023 0.053934 -0.023042 -0.018149 -0.043606 0.019345 -0.015871 -0.029199 -0.024473 0.068257 -0.036820 0.031387 0.019057 0.021941 -0.017949 0.012252 -0.026626 0.015411 0.008312 0.040198 -0.026910 -0.002605 0.006227 -0.026390 -0.006233 -0.037864 -0.003108 -0.001248 -0.009441 -0.021336 -0.008056 0.031143 -0.019504 0.017942 0.002835 0.027809 -0.029753 -0.010678 0.090863 -0.017081 -0.037351 -0.006187 0.032105 -0.024249 0.007733 -0.000490 0.007966 0.003967 0.003444 0.032343 0.005272 -0.013643 0.056959 -0.003249 0.019187 -0.019146 0.013538 -0.002898 -0.014468 0.025026 -0.009414 0.019138 -0.036779 0.062434 0.042564 -0.015120 -0.065757 0.027417 0.060922 0.003652 0.019089 0.046227 -0.002874 0.090459 -0.020093 0.006697 -0.021507 -0.002506 0.026776 0.026065 0.044812 0.036972 0.041534 0.013999 -0.025787 -0.002804 -0.007420 -0.009882 0.041510 0.005981 0.032704 -0.007055 -0.028457 0.003906 -0.013909 -0.004805 0.005124 0.019363 -0.011396 0.000920 0.025068 0.001290 -0.001680 0.001840 -0.003251 -0.016017 0.034832 -0.012065 0.007320 0.035913 -0.019194 0.005153 0.011356 -0.024620 -0.001583 0.009185 0.007028 -0.006776 0.003439 0.002839 -0.022747 -0.008412 -0.011794 -0.001355 0.012856 0.000296 -0.018359 0.003370 -0.021954 0.073259 0.007233 -0.000217 0.012750 -0.018469 -0.011197 -0.011878 -0.007345 0.013531 -0.077777 0.038264 0.006701 -0.011734 0.038934 -0.026778 -0.000224 0.031190 0.008876 0.010963 -0.008096 -0.002975 0.001580 -0.034277 0.046267 0.007165 -0.015833 0.006146 -0.002328 -0.008328 -0.007571 -0.004033 -0.030765 -0.000965 0.014618 -0.002062 -0.019810 0.001619 0.030262 -0.017653 0.038902 -0.010927 -0.002323 -0.024610 -0.015670 -0.023046 -0.015798 -0.004362 -0.023845 -0.015867 -0.014719 -0.036921 -0.037828 -0.032493 0.085723 0.040316 -0.023393 0.016668 -0.001665 0.010805 -0.010144 0.008353 -0.031673 0.018913 0.014664 -0.012057 0.016791 -0.005927 -0.000653 0.003310 -0.001810 -0.021529 0.043658 -0.003366 0.009960 0.006933 0.025114 0.094695 0.006099 0.003104 -0.000858 -0.005691 -0.023554 -0.005490 0.030630 -0.016104 -0.067902 0.067790 0.009759 0.084190 -0.040208 -0.076200 -0.030623 -0.071155 -0.060846 0.005868 -0.005558 0.001093 -0.001705 0.007890 -0.003817 0.001637 0.007992 -0.005559 0.000588 -0.007965 0.009720 0.006550 0.002405 -0.004746 -0.005390 -0.002774 0.010178 -0.000396 -0.007379 0.002233 -0.009584 -0.002273 -0.002333 0.000943 0.002637 0.000301 0.000922 -0.010483 -0.000035 0.009749 -0.001830 -0.002454 0.005847 -0.001987 -0.007243 0.071253 -0.032991 0.011414 -0.036791 0.009949 0.026592 0.004664 -0.037432 0.016554 -0.002648 -0.025754 0.013810 -0.009928 0.029066 0.013239 -0.006548 -0.031707 0.024367</matrix>
                  </module>
               </property>
            </propertyList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="1.870947"
                        y3="-2.082275"
                        z3="-0.534457"/>
                  <atom elementType="H"
                        id="a2"
                        x3="0.901949"
                        y3="-1.810807"
                        z3="-0.767325"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.377395"
                        y3="-1.035123"
                        z3="0.415879"/>
                  <atom elementType="H"
                        id="a4"
                        x3="1.628824"
                        y3="-0.943147"
                        z3="1.196642"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.736327"
                        y3="-1.424181"
                        z3="0.972973"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.485373"
                        y3="0.203891"
                        z3="-0.485863"/>
                  <atom elementType="H"
                        id="a7"
                        x3="4.46527"
                        y3="-1.532842"
                        z3="0.169319"/>
                  <atom elementType="H"
                        id="a8"
                        x3="4.087687"
                        y3="-0.642361"
                        z3="1.646692"/>
                  <atom elementType="H"
                        id="a9"
                        x3="3.673988"
                        y3="-2.35379"
                        z3="1.542236"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.134087"
                        y3="0.081233"
                        z3="-1.50739"/>
                  <atom elementType="N"
                        id="a11"
                        x3="1.908438"
                        y3="1.365301"
                        z3="-0.099218"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.047905"
                        y3="2.104185"
                        z3="-0.775775"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.716049"
                        y3="1.487629"
                        z3="0.729291"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.8925"
                        y3="0.987094"
                        z3="1.685537"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.451056"
                        y3="2.962126"
                        z3="1.008672"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.446568"
                        y3="0.712474"
                        z3="0.073766"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.345357"
                        y3="3.418596"
                        z3="1.431782"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.187463"
                        y3="3.499827"
                        z3="0.095069"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.349496"
                        y3="3.089145"
                        z3="1.738236"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-0.230546"
                        y3="-0.374052"
                        z3="-0.46799"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.445103"
                        y3="-2.029899"
                        z3="-1.38274"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.905938"
                        y3="-3.021932"
                        z3="-0.145391"/>
                  <atom elementType="N"
                        id="a23"
                        x3="-1.674381"
                        y3="1.222308"
                        z3="0.157369"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.813933"
                        y3="2.105235"
                        z3="0.614181"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.844696"
                        y3="0.505254"
                        z3="-0.351458"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.713946"
                        y3="1.011526"
                        z3="0.076758"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.936932"
                        y3="0.523017"
                        z3="-1.869887"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.895759"
                        y3="-0.917264"
                        z3="0.207283"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.077796"
                        y3="0.021875"
                        z3="-2.312298"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.837944"
                        y3="0.001792"
                        z3="-2.188756"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.979074"
                        y3="1.552659"
                        z3="-2.226261"/>
                  <atom elementType="O"
                        id="a32"
                        x3="-3.240649"
                        y3="-1.879707"
                        z3="-0.413781"/>
                  <atom elementType="O"
                        id="a33"
                        x3="-2.575102"
                        y3="-0.951993"
                        z3="1.518186"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.729529"
                        y3="-1.85643"
                        z3="1.820998"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
               </bondArray>
               <formula concise="C9H18N3O4">
                  <atomArray count="9 18 3 4" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.11399999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H18N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6,11-12,15H,1-3,10H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/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">-819.35378703</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1234.92897890</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2054.28276593</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-3551.33904518</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">1497.05627925</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-1634.61224986</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">815.25846283</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00502334</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">62.000017753454</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">62.000017753454</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">124.000035506908</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-71.643128736361</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-5.224155330133</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-76.867284066494</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">232.26</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-819.10768032</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-819.10673611</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-819.10673611</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.05784571</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-819.16458182</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.25183380</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="748"
                            units="nonsi:electronvolt">-527.2491 -526.2202 -526.0812 -525.6252 -399.5044 -396.9964 -396.9075 -286.5734 -286.5447 -286.3049 -285.7042 -285.1974 -284.5275 -283.5728 -283.3900 -282.2674 -37.0352 -36.5227 -36.1547 -35.0108 -34.4784 -33.1048 -33.0295 -29.2256 -28.9286 -27.9279 -25.9663 -25.5104 -25.0827 -24.0008 -23.7194 -23.4238 -23.0978 -22.4258 -21.9068 -20.9185 -20.6469 -20.5138 -20.1634 -19.6605 -19.5888 -19.2352 -18.8679 -18.5441 -18.2311 -17.9824 -17.8329 -17.6457 -17.5548 -17.4179 -17.3608 -17.1960 -16.8547 -16.5330 -16.3215 -16.0069 -14.9290 -14.6403 -14.3487 -14.2530 -13.7271 -13.4700 -1.8892 -1.5148 -1.0612 -0.7050 -0.4246 -0.1499 0.1176 0.3342 0.5518 0.7906 0.8469 1.1680 1.3360 1.3823 1.6933 1.8999 1.9409 2.1629 2.3626 2.3711 2.5685 2.7717 2.9405 3.2065 3.3491 3.4327 3.7850 3.9256 4.0306 4.2750 4.3169 4.5866 4.7215 4.8870 5.1406 5.2444 5.4137 5.5773 5.7052 6.1045 6.4126 6.5973 6.6879 6.8821 7.0701 7.1944 7.2709 7.4619 7.5408 8.1101 8.2007 8.4003 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33.6336 33.8803 34.3405 34.4214 34.6093 34.8414 35.1885 35.2994 35.5533 35.8517 35.9349 36.1329 36.3708 36.7867 36.9693 37.2180 37.4240 37.7140 37.9632 38.3243 38.4524 38.5129 38.7202 38.9307 39.1075 39.4066 39.4745 39.5912 39.8591 39.9839 40.2054 40.2493 40.3840 40.4862 40.6689 40.8592 41.1042 41.2658 41.5660 41.7048 42.0268 42.1673 42.6410 42.8225 42.9373 43.0431 43.4514 43.7570 43.9358 44.4299 44.6929 44.8133 44.8174 45.1783 45.5310 45.9265 46.2219 46.5767 46.7370 47.4044 47.7428 48.1368 48.6862 48.8344 49.1435 49.6649 50.3134 50.7240 50.8748 51.3191 51.6112 52.0553 52.7758 52.9868 53.1635 53.5984 54.0116 54.3262 54.7980 54.9940 55.2270 55.4791 55.6946 56.0481 56.6534 56.8595 57.1035 57.6739 57.8347 58.1155 58.4276 59.1480 59.6931 59.7115 60.5956 60.9486 61.0206 61.2002 61.8391 62.1512 62.5513 63.3155 63.5527 63.9647 64.4971 64.7080 65.3288 65.5503 65.8546 66.4939 66.7654 67.5347 67.6402 68.0966 68.1429 68.5404 68.8496 69.2939 69.8013 69.9970 70.3255 70.3832 70.6302 70.9389 71.1370 71.6898 71.9138 72.1672 72.3713 72.8990 73.2389 74.0623 74.2306 74.5954 74.8595 74.9188 75.0715 75.3384 75.5560 75.9992 76.0946 76.4575 76.6101 76.8683 77.1103 77.3574 77.5040 77.7793 78.0714 78.2448 78.3261 78.4910 78.6036 79.0792 79.2822 79.6891 79.7895 79.8960 80.2534 80.4998 80.6135 80.8867 80.9521 81.0603 81.1142 81.6232 81.7938 82.0419 82.1391 82.2982 82.4633 82.6830 82.8942 83.1969 83.3378 83.5309 83.8523 84.0997 84.2884 84.4148 84.6701 84.7973 85.0716 85.2320 85.3551 85.4745 85.8307 86.0681 86.1862 86.3929 86.6764 86.9182 87.1562 87.2763 87.5054 87.7273 88.1500 88.3374 88.5953 88.7822 89.0338 89.0827 89.4030 89.4751 89.5973 89.9469 90.3284 90.4619 90.7163 90.7487 90.8883 91.1783 91.6246 91.8541 92.0918 92.3276 92.4314 92.6476 92.7465 92.9501 93.1822 93.5833 93.6666 93.9837 94.2452 94.3807 94.7223 94.8444 95.1702 95.5098 95.5955 95.9104 96.0519 96.3131 96.4653 96.5047 96.7322 96.8413 97.0133 97.4341 97.7319 98.1795 98.3438 98.8367 98.9716 99.2041 99.3757 99.5904 99.9326 100.2410 100.3249 100.6698 100.8923 100.9850 101.3649 101.5914 101.7966 102.1265 102.5574 102.9245 103.2156 103.2788 103.7890 104.0146 104.4136 104.5539 104.6613 105.0610 105.2146 105.4677 105.4868 105.7569 105.8777 106.0711 106.4985 106.6728 106.9597 107.0821 107.4374 107.5550 107.9922 108.3240 108.7022 108.8398 109.0094 109.2589 109.3180 109.4925 109.7758 109.9014 109.9740 110.1778 110.3622 110.5379 110.9185 111.0908 111.4105 111.6387 111.8129 111.8310 111.9946 112.3322 112.4425 112.8150 113.0018 113.1520 113.3250 113.8269 113.9483 114.2626 114.6676 114.9701 115.2893 115.6036 115.7740 116.0838 116.4552 116.6162 116.7811 116.8677 117.0344 117.4263 117.6936 117.8790 118.3289 118.5466 118.8188 119.4539 119.8225 120.0255 120.3390 120.5110 121.2442 121.6712 122.0624 122.0742 122.2244 123.0696 123.3626 123.7383 123.8931 124.3536 124.7268 124.8444 125.2662 125.9287 126.4253 126.7671 127.0778 127.2617 127.4278 127.7432 127.8966 128.3038 128.8598 129.2175 129.2624 129.7554 129.8377 130.0235 130.2206 130.8054 131.1052 131.7685 132.0645 132.2800 132.7024 133.0461 133.4790 133.9778 134.1717 134.2525 134.5485 135.2237 135.5173 135.9322 136.3822 136.7101 136.8777 137.2382 137.8264 137.8373 138.5825 138.8929 139.3924 140.0011 140.2901 140.3319 140.6918 140.8410 141.2332 141.6208 141.8095 141.9471 142.0407 142.7092 142.7836 143.2496 143.6051 143.9666 144.5167 144.6330 144.9818 145.1667 145.3633 145.5745 145.6012 146.2034 146.3021 147.2203 147.2727 147.3046 147.8323 148.0495 148.6117 148.6720 148.8617 149.1499 149.6580 149.8787 150.0588 150.5725 150.8073 151.1169 152.1270 152.3467 152.6244 152.7500 153.1353 153.3459 153.7764 154.1050 154.4225 154.5152 154.6963 154.7904 155.4844 155.6705 155.8623 156.2888 156.7781 157.4724 157.5525 158.7480 159.3694 160.6060 161.3040 162.0850 162.4169 163.1069 163.5558 164.2995 165.7274 166.4645 167.7140 168.7178 170.1715 170.5755 172.7733 173.1455 173.3454 173.5252 173.7862 175.0816 176.1185 176.2502 176.7871 177.0891 177.5096 177.9369 178.5463 179.7392 180.1488 181.0464 182.0996 182.9916 183.6262 185.0986 186.3298 186.6625 187.0425 187.2680 187.6005 190.1236 192.9057 193.7970 194.6614 195.4366 198.0648 200.3394 202.9000 204.5695 625.5856 628.4505 629.1412 634.1851 637.5813 638.4891 642.9028 644.6035 645.2561 895.1022 898.2623 899.2866 1194.5159 1196.3568 1196.9620 1198.6867</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="34">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="34">N H C H C C H H H O N H C H C C H H H O H H N H C H C C H H H O O H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="34">-0.053437 0.257121 -0.000970 0.120603 -0.271957 0.211943 0.132546 0.121172 0.110449 -0.337432 -0.178938 0.186653 0.054611 0.113184 -0.324382 0.345930 0.133981 0.125613 0.096831 -0.509631 0.233632 0.225221 -0.171015 0.189960 0.081189 0.114853 -0.280534 0.265053 0.106044 0.124494 0.098088 -0.273081 -0.280471 0.232675</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="34">N H C H C C H H H O N H C H C C H H H O H H N H C H C C H H H O O H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="34">0.614997 0.014775 -0.064824 0.026379 0.040378 -0.389669 0.030725 0.036207 0.021865 0.107852 0.338101 0.002296 -0.115042 0.037372 0.030105 -0.351454 0.030961 0.022181 0.020798 0.085632 0.051312 0.044458 0.368244 -0.015944 -0.103900 0.044753 0.034595 -0.433538 0.019256 0.029699 0.016568 0.142311 0.351027 -0.088477</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="34">N H C H C C H H H O N H C H C C H H H O H H N H C H C C H H H O O H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="34">7.0534 0.7429 6.0010 0.8794 6.2720 5.7881 0.8675 0.8788 0.8896 8.3374 7.1789 0.8133 5.9454 0.8868 6.3244 5.6541 0.8660 0.8744 0.9032 8.5096 0.7664 0.7748 7.1710 0.8100 5.9188 0.8851 6.2805 5.7349 0.8940 0.8755 0.9019 8.2731 8.2805 0.7673</array>
                     <array dataType="xsd:double" dictRef="o:za" size="34">7.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 7.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 7.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 8.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="34">-0.0534 0.2571 -0.0010 0.1206 -0.2720 0.2119 0.1325 0.1212 0.1104 -0.3374 -0.1789 0.1867 0.0546 0.1132 -0.3244 0.3459 0.1340 0.1256 0.0968 -0.5096 0.2336 0.2252 -0.1710 0.1900 0.0812 0.1149 -0.2805 0.2651 0.1060 0.1245 0.0981 -0.2731 -0.2805 0.2327</array>
                     <array dataType="xsd:double" dictRef="o:va" size="34">3.6048 1.0072 3.9429 1.0154 3.9436 4.3040 1.0088 1.0038 1.0020 2.1850 3.1349 1.0176 3.8927 0.9871 3.9507 4.0325 1.0036 0.9959 1.0038 1.9787 1.0001 0.9755 3.3124 1.0075 3.7831 1.0039 3.9590 4.3495 1.0127 1.0096 1.0065 2.2358 2.1918 1.0226</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="34">3.6048 1.0072 3.9429 1.0154 3.9436 4.3040 1.0088 1.0038 1.0020 2.1850 3.1349 1.0176 3.8927 0.9871 3.9507 4.0325 1.0036 0.9959 1.0038 1.9787 1.0001 0.9755 3.3124 1.0075 3.7831 1.0039 3.9590 4.3495 1.0127 1.0096 1.0065 2.2358 2.1918 1.0226</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="34">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="33">0.8847 0.8712 0.9122 0.9406 0.9910 1.0016 0.9241 0.9673 0.9754 0.9846 2.0186 1.2527 0.9494 0.9196 0.9985 0.9570 0.9284 0.9864 0.9893 0.9853 1.6722 1.3721 0.9634 0.8806 0.9800 0.9803 0.9211 0.9800 0.9746 0.9896 2.1628 1.2050 0.9558</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="33">0 1 0 2 0 20 0 21 2 3 2 4 2 5 4 6 4 7 4 8 5 9 5 10 10 11 10 12 12 13 12 14 12 15 14 16 14 17 14 18 15 19 15 22 22 23 22 24 24 25 24 26 24 27 26 28 26 29 26 30 27 31 27 32 32 33</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.063149508</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-819.420556330341</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">5.91132 -4.48837 1.42295 3.55630 -3.83969 -0.28339 2.79321 -1.34203 1.45118</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.05208</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">5.21596</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">232.26</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-819.42055633</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.29433995</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01479006</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">-819.10859378</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.01762261</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.29433995</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.31196255</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-819.10859378</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-819.10764957</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
