<?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="2.260389"
                        y3="-2.028889"
                        z3="0.630646"/>
                  <atom elementType="H"
                        id="a2"
                        x3="2.954217"
                        y3="-2.426792"
                        z3="1.277547"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.007544"
                        y3="-0.550783"
                        z3="0.801857"/>
                  <atom elementType="H"
                        id="a4"
                        x3="1.211327"
                        y3="-0.43151"
                        z3="1.550843"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.282349"
                        y3="0.182433"
                        z3="1.224007"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.564253"
                        y3="-0.165873"
                        z3="-0.637117"/>
                  <atom elementType="H"
                        id="a7"
                        x3="4.074053"
                        y3="0.056406"
                        z3="0.466597"/>
                  <atom elementType="H"
                        id="a8"
                        x3="3.068942"
                        y3="1.258472"
                        z3="1.319324"/>
                  <atom elementType="H"
                        id="a9"
                        x3="3.643139"
                        y3="-0.17898"
                        z3="2.202024"/>
                  <atom elementType="O"
                        id="a10"
                        x3="2.019902"
                        y3="-0.867264"
                        z3="-1.554758"/>
                  <atom elementType="N"
                        id="a11"
                        x3="0.727551"
                        y3="0.8679"
                        z3="-0.820284"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.517269"
                        y3="1.067709"
                        z3="-1.80394"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.149443"
                        y3="1.794791"
                        z3="0.174144"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.319974"
                        y3="1.358174"
                        z3="1.172538"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.786234"
                        y3="3.182636"
                        z3="0.090749"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.382042"
                        y3="1.888573"
                        z3="-0.090766"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.878003"
                        y3="3.116135"
                        z3="0.227532"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.564492"
                        y3="3.64314"
                        z3="-0.884423"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.362187"
                        y3="3.835224"
                        z3="0.869774"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-1.862766"
                        y3="2.893502"
                        z3="-0.588031"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.355455"
                        y3="-2.5378"
                        z3="0.676258"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.564408"
                        y3="-2.059263"
                        z3="-0.394095"/>
                  <atom elementType="N"
                        id="a23"
                        x3="-2.154187"
                        y3="0.805591"
                        z3="0.264115"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.12838"
                        y3="0.89876"
                        z3="-0.034214"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.726518"
                        y3="-0.517072"
                        z3="0.676516"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.843096"
                        y3="-0.428699"
                        z3="1.331563"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.842111"
                        y3="-1.223844"
                        z3="1.471927"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.350709"
                        y3="-1.371534"
                        z3="-0.541634"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.741504"
                        y3="-1.339809"
                        z3="0.843921"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.512625"
                        y3="-2.22377"
                        z3="1.795006"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.099853"
                        y3="-0.622546"
                        z3="2.358136"/>
                  <atom elementType="O"
                        id="a32"
                        x3="-1.767003"
                        y3="-1.225481"
                        z3="-1.660713"/>
                  <atom elementType="O"
                        id="a33"
                        x3="-0.487223"
                        y3="-2.405628"
                        z3="-0.2097"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.406659"
                        y3="-2.938798"
                        z3="-1.03367"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a2" 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 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" 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 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a31" 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_cc_036_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">1268.8094570626 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">5.908e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.088 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">0.091 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.181 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_cc_036_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">1274.9516521621 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">5.538e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.099 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">0.115 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.241 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="2.26038883"
                                 y3="-2.0288886"
                                 z3="0.63064621">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="2.95421704"
                                 y3="-2.42679159"
                                 z3="1.27754707">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.00754377"
                                 y3="-0.55078329"
                                 z3="0.80185723">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.21132652"
                                 y3="-0.43151016"
                                 z3="1.55084266">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.28234897"
                                 y3="0.18243345"
                                 z3="1.22400744">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.56425344"
                                 y3="-0.16587337"
                                 z3="-0.63711711">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="4.0740531"
                                 y3="0.05640598"
                                 z3="0.46659698">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="3.0689422"
                                 y3="1.2584717"
                                 z3="1.31932414">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="3.64313857"
                                 y3="-0.17897952"
                                 z3="2.20202376">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.01990181"
                                 y3="-0.86726426"
                                 z3="-1.55475759">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="0.72755059"
                                 y3="0.86789967"
                                 z3="-0.82028409">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.51726856"
                                 y3="1.06770852"
                                 z3="-1.80393993">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.14944329"
                                 y3="1.79479081"
                                 z3="0.1741441">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.31997431"
                                 y3="1.35817413"
                                 z3="1.1725383">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.78623449"
                                 y3="3.18263596"
                                 z3="0.09074855">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.3820419"
                                 y3="1.8885733"
                                 z3="-0.09076576">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.87800339"
                                 y3="3.1161351"
                                 z3="0.22753169">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.56449242"
                                 y3="3.64314038"
                                 z3="-0.88442275">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.36218724"
                                 y3="3.83522396"
                                 z3="0.86977448">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.86276637"
                                 y3="2.89350197"
                                 z3="-0.58803076">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.35545453"
                                 y3="-2.53780009"
                                 z3="0.67625818">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.56440829"
                                 y3="-2.0592633"
                                 z3="-0.39409529">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a23"
                                 x3="-2.15418725"
                                 y3="0.80559119"
                                 z3="0.26411513">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.1283799"
                                 y3="0.89876005"
                                 z3="-0.0342141">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.72651763"
                                 y3="-0.51707154"
                                 z3="0.67651636">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.84309558"
                                 y3="-0.42869943"
                                 z3="1.33156285">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.8421107"
                                 y3="-1.22384414"
                                 z3="1.47192741">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.35070878"
                                 y3="-1.37153426"
                                 z3="-0.54163445">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.74150442"
                                 y3="-1.33980936"
                                 z3="0.8439207">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.51262493"
                                 y3="-2.22377042"
                                 z3="1.79500597">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.09985279"
                                 y3="-0.62254579"
                                 z3="2.35813568">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-1.76700338"
                                 y3="-1.22548122"
                                 z3="-1.66071325">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a33"
                                 x3="-0.48722335"
                                 y3="-2.40562807"
                                 z3="-0.20969959">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.40665936"
                                 y3="-2.93879774"
                                 z3="-1.03367023">
                              <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 a22" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a2" 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 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a18" 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 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a31" 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="2.298307"
                              y3="-2.017891"
                              z3="0.623414"/>
                        <atom elementType="H"
                              id="a2"
                              x3="2.988149"
                              y3="-2.374702"
                              z3="1.279805"/>
                        <atom elementType="C"
                              id="a3"
                              x3="2.009735"
                              y3="-0.552971"
                              z3="0.780394"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.22456"
                              y3="-0.452228"
                              z3="1.523655"/>
                        <atom elementType="C"
                              id="a5"
                              x3="3.268671"
                              y3="0.195516"
                              z3="1.193445"/>
                        <atom elementType="C"
                              id="a6"
                              x3="1.559278"
                              y3="-0.160153"
                              z3="-0.642292"/>
                        <atom elementType="H"
                              id="a7"
                              x3="4.051396"
                              y3="0.078429"
                              z3="0.44186"/>
                        <atom elementType="H"
                              id="a8"
                              x3="3.047377"
                              y3="1.257857"
                              z3="1.289025"/>
                        <atom elementType="H"
                              id="a9"
                              x3="3.634226"
                              y3="-0.157527"
                              z3="2.159387"/>
                        <atom elementType="O"
                              id="a10"
                              x3="2.010031"
                              y3="-0.836049"
                              z3="-1.559906"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.721419"
                              y3="0.862673"
                              z3="-0.812221"/>
                        <atom elementType="H"
                              id="a12"
                              x3="0.515271"
                              y3="1.068226"
                              z3="-1.782061"/>
                        <atom elementType="C"
                              id="a13"
                              x3="0.148729"
                              y3="1.774117"
                              z3="0.184556"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.30858"
                              y3="1.34422"
                              z3="1.173387"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.789772"
                              y3="3.151408"
                              z3="0.109843"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-1.371208"
                              y3="1.873028"
                              z3="-0.081972"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.868929"
                              y3="3.07792"
                              z3="0.251382"/>
                        <atom elementType="H"
                              id="a18"
                              x3="0.584657"
                              y3="3.610439"
                              z3="-0.856018"/>
                        <atom elementType="H"
                              id="a19"
                              x3="0.37174"
                              y3="3.801286"
                              z3="0.877866"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-1.839438"
                              y3="2.868925"
                              z3="-0.57895"/>
                        <atom elementType="H"
                              id="a21"
                              x3="1.423953"
                              y3="-2.54642"
                              z3="0.682541"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.620344"
                              y3="-2.085174"
                              z3="-0.362339"/>
                        <atom elementType="N"
                              id="a23"
                              x3="-2.153411"
                              y3="0.808641"
                              z3="0.268636"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-3.11165"
                              y3="0.907009"
                              z3="-0.033657"/>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.736869"
                              y3="-0.507817"
                              z3="0.678175"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-0.871736"
                              y3="-0.42959"
                              z3="1.336303"/>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.862934"
                              y3="-1.205836"
                              z3="1.447227"/>
                        <atom elementType="C"
                              id="a28"
                              x3="-1.362291"
                              y3="-1.369552"
                              z3="-0.522966"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-3.745219"
                              y3="-1.309176"
                              z3="0.8128"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-2.552618"
                              y3="-2.200083"
                              z3="1.767794"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-3.12678"
                              y3="-0.614783"
                              z3="2.323309"/>
                        <atom elementType="O"
                              id="a32"
                              x3="-1.767368"
                              y3="-1.231341"
                              z3="-1.63402"/>
                        <atom elementType="O"
                              id="a33"
                              x3="-0.510485"
                              y3="-2.392618"
                              z3="-0.183043"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-0.426664"
                              y3="-2.930673"
                              z3="-0.983679"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a31" 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="2.328047"
                              y3="-2.01482"
                              z3="0.622263"/>
                        <atom elementType="H"
                              id="a2"
                              x3="3.026172"
                              y3="-2.352703"
                              z3="1.280274"/>
                        <atom elementType="C"
                              id="a3"
                              x3="2.017039"
                              y3="-0.555046"
                              z3="0.775563"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.232562"
                              y3="-0.465649"
                              z3="1.521215"/>
                        <atom elementType="C"
                              id="a5"
                              x3="3.267022"
                              y3="0.2110"
                              z3="1.184209"/>
                        <atom elementType="C"
                              id="a6"
                              x3="1.559185"
                              y3="-0.16812"
                              z3="-0.64523"/>
                        <atom elementType="H"
                              id="a7"
                              x3="4.049976"
                              y3="0.099943"
                              z3="0.431979"/>
                        <atom elementType="H"
                              id="a8"
                              x3="3.034086"
                              y3="1.270823"
                              z3="1.276503"/>
                        <atom elementType="H"
                              id="a9"
                              x3="3.638584"
                              y3="-0.13439"
                              z3="2.150564"/>
                        <atom elementType="O"
                              id="a10"
                              x3="2.011858"
                              y3="-0.842527"
                              z3="-1.564095"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.715948"
                              y3="0.850412"
                              z3="-0.812733"/>
                        <atom elementType="H"
                              id="a12"
                              x3="0.50733"
                              y3="1.057801"
                              z3="-1.781763"/>
                        <atom elementType="C"
                              id="a13"
                              x3="0.149939"
                              y3="1.762529"
                              z3="0.187084"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.30501"
                              y3="1.328743"
                              z3="1.174878"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.798489"
                              y3="3.136377"
                              z3="0.117033"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-1.36852"
                              y3="1.870699"
                              z3="-0.080441"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.876099"
                              y3="3.058006"
                              z3="0.266606"/>
                        <atom elementType="H"
                              id="a18"
                              x3="0.604397"
                              y3="3.595764"
                              z3="-0.850852"/>
                        <atom elementType="H"
                              id="a19"
                              x3="0.378156"
                              y3="3.78904"
                              z3="0.881282"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-1.829156"
                              y3="2.866282"
                              z3="-0.585904"/>
                        <atom elementType="H"
                              id="a21"
                              x3="1.466605"
                              y3="-2.560697"
                              z3="0.695347"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.650039"
                              y3="-2.085083"
                              z3="-0.367203"/>
                        <atom elementType="N"
                              id="a23"
                              x3="-2.158498"
                              y3="0.815833"
                              z3="0.281329"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-3.115418"
                              y3="0.918527"
                              z3="-0.024325"/>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.749465"
                              y3="-0.505142"
                              z3="0.68522"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-0.889891"
                              y3="-0.436714"
                              z3="1.352059"/>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.886856"
                              y3="-1.201376"
                              z3="1.439168"/>
                        <atom elementType="C"
                              id="a28"
                              x3="-1.372247"
                              y3="-1.363484"
                              z3="-0.51754"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-3.764157"
                              y3="-1.292703"
                              z3="0.796272"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-2.587073"
                              y3="-2.200371"
                              z3="1.754662"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-3.154052"
                              y3="-0.615714"
                              z3="2.317826"/>
                        <atom elementType="O"
                              id="a32"
                              x3="-1.780521"
                              y3="-1.225282"
                              z3="-1.628129"/>
                        <atom elementType="O"
                              id="a33"
                              x3="-0.516195"
                              y3="-2.38262"
                              z3="-0.180879"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-0.438039"
                              y3="-2.924227"
                              z3="-0.980561"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a9" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a31" 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="2.360619"
                              y3="-2.013851"
                              z3="0.617838"/>
                        <atom elementType="H"
                              id="a2"
                              x3="3.071861"
                              y3="-2.332672"
                              z3="1.271793"/>
                        <atom elementType="C"
                              id="a3"
                              x3="2.0247"
                              y3="-0.559079"
                              z3="0.769646"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.238644"
                              y3="-0.483503"
                              z3="1.515589"/>
                        <atom elementType="C"
                              id="a5"
                              x3="3.262948"
                              y3="0.226362"
                              z3="1.178075"/>
                        <atom elementType="C"
                              id="a6"
                              x3="1.55991"
                              y3="-0.177471"
                              z3="-0.650153"/>
                        <atom elementType="H"
                              id="a7"
                              x3="4.047333"
                              y3="0.126835"
                              z3="0.425419"/>
                        <atom elementType="H"
                              id="a8"
                              x3="3.013914"
                              y3="1.282538"
                              z3="1.269514"/>
                        <atom elementType="H"
                              id="a9"
                              x3="3.64052"
                              y3="-0.112189"
                              z3="2.144716"/>
                        <atom elementType="O"
                              id="a10"
                              x3="2.01275"
                              y3="-0.849783"
                              z3="-1.570429"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.71148"
                              y3="0.837709"
                              z3="-0.814087"/>
                        <atom elementType="H"
                              id="a12"
                              x3="0.498655"
                              y3="1.045982"
                              z3="-1.782201"/>
                        <atom elementType="C"
                              id="a13"
                              x3="0.151787"
                              y3="1.750715"
                              z3="0.18878"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.302868"
                              y3="1.312387"
                              z3="1.175379"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.807586"
                              y3="3.121496"
                              z3="0.122882"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-1.365415"
                              y3="1.868137"
                              z3="-0.080085"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.883714"
                              y3="3.038822"
                              z3="0.281137"/>
                        <atom elementType="H"
                              id="a18"
                              x3="0.62403"
                              y3="3.580942"
                              z3="-0.847192"/>
                        <atom elementType="H"
                              id="a19"
                              x3="0.384209"
                              y3="3.777014"
                              z3="0.88326"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-1.817429"
                              y3="2.8619"
                              z3="-0.5973"/>
                        <atom elementType="H"
                              id="a21"
                              x3="1.513036"
                              y3="-2.578826"
                              z3="0.705099"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.676816"
                              y3="-2.085376"
                              z3="-0.372756"/>
                        <atom elementType="N"
                              id="a23"
                              x3="-2.163685"
                              y3="0.823991"
                              z3="0.295172"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-3.119341"
                              y3="0.931449"
                              z3="-0.01366"/>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.763176"
                              y3="-0.501519"
                              z3="0.695212"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-0.909983"
                              y3="-0.442411"
                              z3="1.371747"/>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.913052"
                              y3="-1.195982"
                              z3="1.43207"/>
                        <atom elementType="C"
                              id="a28"
                              x3="-1.380928"
                              y3="-1.355828"
                              z3="-0.5090"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-3.784529"
                              y3="-1.273107"
                              z3="0.779212"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-2.624971"
                              y3="-2.200886"
                              z3="1.740199"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-3.184131"
                              y3="-0.617219"
                              z3="2.314321"/>
                        <atom elementType="O"
                              id="a32"
                              x3="-1.793104"
                              y3="-1.218518"
                              z3="-1.618678"/>
                        <atom elementType="O"
                              id="a33"
                              x3="-0.518108"
                              y3="-2.369813"
                              z3="-0.175403"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-0.443072"
                              y3="-2.913133"
                              z3="-0.974435"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a9" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a31" 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="2.373047"
                              y3="-2.014613"
                              z3="0.613343"/>
                        <atom elementType="H"
                              id="a2"
                              x3="3.094544"
                              y3="-2.326861"
                              z3="1.259097"/>
                        <atom elementType="C"
                              id="a3"
                              x3="2.026273"
                              y3="-0.562764"
                              z3="0.768347"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.237945"
                              y3="-0.493994"
                              z3="1.512529"/>
                        <atom elementType="C"
                              id="a5"
                              x3="3.258354"
                              y3="0.23041"
                              z3="1.18065"/>
                        <atom elementType="C"
                              id="a6"
                              x3="1.560386"
                              y3="-0.181231"
                              z3="-0.651308"/>
                        <atom elementType="H"
                              id="a7"
                              x3="4.044381"
                              y3="0.1391"
                              z3="0.428634"/>
                        <atom elementType="H"
                              id="a8"
                              x3="3.001405"
                              y3="1.284345"
                              z3="1.274971"/>
                        <atom elementType="H"
                              id="a9"
                              x3="3.637275"
                              y3="-0.108154"
                              z3="2.146755"/>
                        <atom elementType="O"
                              id="a10"
                              x3="2.012416"
                              y3="-0.853961"
                              z3="-1.572014"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.712466"
                              y3="0.834077"
                              z3="-0.814924"/>
                        <atom elementType="H"
                              id="a12"
                              x3="0.498038"
                              y3="1.041857"
                              z3="-1.782784"/>
                        <atom elementType="C"
                              id="a13"
                              x3="0.153275"
                              y3="1.747133"
                              z3="0.188392"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.303505"
                              y3="1.30768"
                              z3="1.17462"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.810131"
                              y3="3.117528"
                              z3="0.123095"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-1.363591"
                              y3="1.866692"
                              z3="-0.081797"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.885891"
                              y3="3.034774"
                              z3="0.283442"/>
                        <atom elementType="H"
                              id="a18"
                              x3="0.628545"
                              y3="3.576584"
                              z3="-0.847522"/>
                        <atom elementType="H"
                              id="a19"
                              x3="0.385544"
                              y3="3.773578"
                              z3="0.882366"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-1.812291"
                              y3="2.858681"
                              z3="-0.605206"/>
                        <atom elementType="H"
                              id="a21"
                              x3="1.532719"
                              y3="-2.588455"
                              z3="0.709134"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.679154"
                              y3="-2.081126"
                              z3="-0.382288"/>
                        <atom elementType="N"
                              id="a23"
                              x3="-2.16491"
                              y3="0.827057"
                              z3="0.2994"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-3.120047"
                              y3="0.935958"
                              z3="-0.010559"/>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.767522"
                              y3="-0.49961"
                              z3="0.699517"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-0.916349"
                              y3="-0.44274"
                              z3="1.378795"/>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.921132"
                              y3="-1.192976"
                              z3="1.431509"/>
                        <atom elementType="C"
                              id="a28"
                              x3="-1.383731"
                              y3="-1.353206"
                              z3="-0.504738"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-3.790944"
                              y3="-1.265208"
                              z3="0.77586"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-2.63687"
                              y3="-2.199887"
                              z3="1.736681"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-3.19288"
                              y3="-0.616661"
                              z3="2.315153"/>
                        <atom elementType="O"
                              id="a32"
                              x3="-1.797335"
                              y3="-1.216314"
                              z3="-1.614016"/>
                        <atom elementType="O"
                              id="a33"
                              x3="-0.518582"
                              y3="-2.364997"
                              z3="-0.172062"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-0.442658"
                              y3="-2.907587"
                              z3="-0.971392"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a9" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a31" 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="2.391166"
                              y3="-2.01675"
                              z3="0.603531"/>
                        <atom elementType="H"
                              id="a2"
                              x3="3.133139"
                              y3="-2.318194"
                              z3="1.230829"/>
                        <atom elementType="C"
                              id="a3"
                              x3="2.026252"
                              y3="-0.570145"
                              z3="0.766098"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.233125"
                              y3="-0.514121"
                              z3="1.506188"/>
                        <atom elementType="C"
                              id="a5"
                              x3="3.246942"
                              y3="0.235331"
                              z3="1.188496"/>
                        <atom elementType="C"
                              id="a6"
                              x3="1.560518"
                              y3="-0.18687"
                              z3="-0.653606"/>
                        <atom elementType="H"
                              id="a7"
                              x3="4.036682"
                              y3="0.160348"
                              z3="0.438538"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.976289"
                              y3="1.284998"
                              z3="1.290652"/>
                        <atom elementType="H"
                              id="a9"
                              x3="3.626899"
                              y3="-0.106231"
                              z3="2.153135"/>
                        <atom elementType="O"
                              id="a10"
                              x3="2.010572"
                              y3="-0.860428"
                              z3="-1.575162"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.715718"
                              y3="0.830507"
                              z3="-0.816965"/>
                        <atom elementType="H"
                              id="a12"
                              x3="0.499953"
                              y3="1.038047"
                              z3="-1.784578"/>
                        <atom elementType="C"
                              id="a13"
                              x3="0.156168"
                              y3="1.742844"
                              z3="0.186952"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.305199"
                              y3="1.301878"
                              z3="1.172686"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.813698"
                              y3="3.113074"
                              z3="0.122861"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-1.360116"
                              y3="1.864451"
                              z3="-0.08624"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.889245"
                              y3="3.030668"
                              z3="0.284488"/>
                        <atom elementType="H"
                              id="a18"
                              x3="0.633172"
                              y3="3.572094"
                              z3="-0.847947"/>
                        <atom elementType="H"
                              id="a19"
                              x3="0.388055"
                              y3="3.769077"
                              z3="0.881616"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-1.804223"
                              y3="2.853002"
                              z3="-0.619987"/>
                        <atom elementType="H"
                              id="a21"
                              x3="1.56413"
                              y3="-2.60551"
                              z3="0.71772"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.674783"
                              y3="-2.073595"
                              z3="-0.400747"/>
                        <atom elementType="N"
                              id="a23"
                              x3="-2.165623"
                              y3="0.831417"
                              z3="0.303879"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-3.119856"
                              y3="0.941599"
                              z3="-0.00852"/>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.7723"
                              y3="-0.496285"
                              z3="0.705501"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-0.923344"
                              y3="-0.441338"
                              z3="1.38769"/>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.930115"
                              y3="-1.187217"
                              z3="1.432958"/>
                        <atom elementType="C"
                              id="a28"
                              x3="-1.386898"
                              y3="-1.350231"
                              z3="-0.498066"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-3.798416"
                              y3="-1.254072"
                              z3="0.774736"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-2.650403"
                              y3="-2.196246"
                              z3="1.735373"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-3.201902"
                              y3="-0.612897"
                              z3="2.317883"/>
                        <atom elementType="O"
                              id="a32"
                              x3="-1.801642"
                              y3="-1.214144"
                              z3="-1.607172"/>
                        <atom elementType="O"
                              id="a33"
                              x3="-0.519393"
                              y3="-2.359338"
                              z3="-0.165607"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-0.44102"
                              y3="-2.900611"
                              z3="-0.965535"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a9" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a31" 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="2.398198"
                              y3="-2.018211"
                              z3="0.597279"/>
                        <atom elementType="H"
                              id="a2"
                              x3="3.152637"
                              y3="-2.313587"
                              z3="1.212394"/>
                        <atom elementType="C"
                              id="a3"
                              x3="2.024187"
                              y3="-0.574476"
                              z3="0.764653"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.22799"
                              y3="-0.525612"
                              z3="1.501899"/>
                        <atom elementType="C"
                              id="a5"
                              x3="3.238425"
                              y3="0.236947"
                              z3="1.194337"/>
                        <atom elementType="C"
                              id="a6"
                              x3="1.55983"
                              y3="-0.189086"
                              z3="-0.655195"/>
                        <atom elementType="H"
                              id="a7"
                              x3="4.03068"
                              y3="0.171584"
                              z3="0.446134"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.960639"
                              y3="1.284166"
                              z3="1.302036"/>
                        <atom elementType="H"
                              id="a9"
                              x3="3.618113"
                              y3="-0.107764"
                              z3="2.157957"/>
                        <atom elementType="O"
                              id="a10"
                              x3="2.008625"
                              y3="-0.863237"
                              z3="-1.577222"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.718147"
                              y3="0.830476"
                              z3="-0.818612"/>
                        <atom elementType="H"
                              id="a12"
                              x3="0.502873"
                              y3="1.038757"
                              z3="-1.786167"/>
                        <atom elementType="C"
                              id="a13"
                              x3="0.157853"
                              y3="1.741852"
                              z3="0.185787"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.306225"
                              y3="1.299927"
                              z3="1.171168"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.81544"
                              y3="3.112114"
                              z3="0.123059"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-1.358103"
                              y3="1.863723"
                              z3="-0.089386"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.891136"
                              y3="3.029572"
                              z3="0.283588"/>
                        <atom elementType="H"
                              id="a18"
                              x3="0.633974"
                              y3="3.572288"
                              z3="-0.84701"/>
                        <atom elementType="H"
                              id="a19"
                              x3="0.390383"
                              y3="3.767123"
                              z3="0.883014"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-1.80055"
                              y3="2.850646"
                              z3="-0.627492"/>
                        <atom elementType="H"
                              id="a21"
                              x3="1.578847"
                              y3="-2.614627"
                              z3="0.724081"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.667153"
                              y3="-2.069987"
                              z3="-0.412246"/>
                        <atom elementType="N"
                              id="a23"
                              x3="-2.164985"
                              y3="0.832896"
                              z3="0.303619"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-3.11866"
                              y3="0.942869"
                              z3="-0.01057"/>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.772849"
                              y3="-0.494629"
                              z3="0.707173"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-0.924182"
                              y3="-0.439301"
                              z3="1.389651"/>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.93131"
                              y3="-1.183787"
                              z3="1.435156"/>
                        <atom elementType="C"
                              id="a28"
                              x3="-1.387258"
                              y3="-1.350087"
                              z3="-0.495297"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-3.799616"
                              y3="-1.250866"
                              z3="0.776975"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-2.652277"
                              y3="-2.19261"
                              z3="1.738843"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-3.202739"
                              y3="-0.608186"
                              z3="2.319347"/>
                        <atom elementType="O"
                              id="a32"
                              x3="-1.801241"
                              y3="-1.214512"
                              z3="-1.604798"/>
                        <atom elementType="O"
                              id="a33"
                              x3="-0.520234"
                              y3="-2.358846"
                              z3="-0.161454"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-0.440896"
                              y3="-2.900421"
                              z3="-0.961021"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a9" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a31" 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="2.399211"
                              y3="-2.018856"
                              z3="0.594609"/>
                        <atom elementType="H"
                              id="a2"
                              x3="3.158848"
                              y3="-2.311783"
                              z3="1.204469"/>
                        <atom elementType="C"
                              id="a3"
                              x3="2.022474"
                              y3="-0.576024"
                              z3="0.763787"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.225023"
                              y3="-0.529743"
                              z3="1.49983"/>
                        <atom elementType="C"
                              id="a5"
                              x3="3.234441"
                              y3="0.23706"
                              z3="1.196786"/>
                        <atom elementType="C"
                              id="a6"
                              x3="1.559081"
                              y3="-0.189309"
                              z3="-0.656109"/>
                        <atom elementType="H"
                              id="a7"
                              x3="4.027815"
                              y3="0.175309"
                              z3="0.449465"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.954399"
                              y3="1.283414"
                              z3="1.306987"/>
                        <atom elementType="H"
                              id="a9"
                              x3="3.613638"
                              y3="-0.10944"
                              z3="2.15996"/>
                        <atom elementType="O"
                              id="a10"
                              x3="2.00721"
                              y3="-0.863699"
                              z3="-1.578383"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.719183"
                              y3="0.831617"
                              z3="-0.819464"/>
                        <atom elementType="H"
                              id="a12"
                              x3="0.504694"
                              y3="1.04076"
                              z3="-1.787007"/>
                        <atom elementType="C"
                              id="a13"
                              x3="0.15846"
                              y3="1.742276"
                              z3="0.185321"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.306539"
                              y3="1.299723"
                              z3="1.170451"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.815997"
                              y3="3.112582"
                              z3="0.123761"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-1.357373"
                              y3="1.863942"
                              z3="-0.09068"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.891919"
                              y3="3.029655"
                              z3="0.28262"/>
                        <atom elementType="H"
                              id="a18"
                              x3="0.633188"
                              y3="3.574228"
                              z3="-0.845351"/>
                        <atom elementType="H"
                              id="a19"
                              x3="0.392057"
                              y3="3.766447"
                              z3="0.88533"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-1.799721"
                              y3="2.850795"
                              z3="-0.629023"/>
                        <atom elementType="H"
                              id="a21"
                              x3="1.582755"
                              y3="-2.61773"
                              z3="0.727632"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.661979"
                              y3="-2.069478"
                              z3="-0.41689"/>
                        <atom elementType="N"
                              id="a23"
                              x3="-2.164213"
                              y3="0.832812"
                              z3="0.301498"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-3.117648"
                              y3="0.942275"
                              z3="-0.013596"/>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.771984"
                              y3="-0.494154"
                              z3="0.706639"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-0.923057"
                              y3="-0.437783"
                              z3="1.388688"/>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.929925"
                              y3="-1.182294"
                              z3="1.436374"/>
                        <atom elementType="C"
                              id="a28"
                              x3="-1.386515"
                              y3="-1.351175"
                              z3="-0.494777"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-3.798393"
                              y3="-1.251825"
                              z3="0.778666"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-2.650011"
                              y3="-2.19002"
                              z3="1.742842"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-3.201547"
                              y3="-0.604408"
                              z3="2.319014"/>
                        <atom elementType="O"
                              id="a32"
                              x3="-1.799188"
                              y3="-1.216059"
                              z3="-1.604832"/>
                        <atom elementType="O"
                              id="a33"
                              x3="-0.520941"
                              y3="-2.360539"
                              z3="-0.159121"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-0.441942"
                              y3="-2.903466"
                              z3="-0.957816"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a9" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a31" 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="2.398548"
                              y3="-2.018887"
                              z3="0.594249"/>
                        <atom elementType="H"
                              id="a2"
                              x3="3.158985"
                              y3="-2.311434"
                              z3="1.203307"/>
                        <atom elementType="C"
                              id="a3"
                              x3="2.021951"
                              y3="-0.576021"
                              z3="0.763482"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.224485"
                              y3="-0.529816"
                              z3="1.499516"/>
                        <atom elementType="C"
                              id="a5"
                              x3="3.233919"
                              y3="0.236939"
                              z3="1.196726"/>
                        <atom elementType="C"
                              id="a6"
                              x3="1.55864"
                              y3="-0.189026"
                              z3="-0.656359"/>
                        <atom elementType="H"
                              id="a7"
                              x3="4.027366"
                              y3="0.1753"
                              z3="0.449472"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.953971"
                              y3="1.283294"
                              z3="1.307193"/>
                        <atom elementType="H"
                              id="a9"
                              x3="3.6130"
                              y3="-0.109856"
                              z3="2.159842"/>
                        <atom elementType="O"
                              id="a10"
                              x3="2.006513"
                              y3="-0.863465"
                              z3="-1.578721"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.71917"
                              y3="0.832283"
                              z3="-0.81957"/>
                        <atom elementType="H"
                              id="a12"
                              x3="0.504937"
                              y3="1.041788"
                              z3="-1.787092"/>
                        <atom elementType="C"
                              id="a13"
                              x3="0.15847"
                              y3="1.742704"
                              z3="0.18543"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.306475"
                              y3="1.299856"
                              z3="1.170438"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.816093"
                              y3="3.112976"
                              z3="0.124446"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-1.357358"
                              y3="1.864377"
                              z3="-0.090606"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.892151"
                              y3="3.029712"
                              z3="0.282231"/>
                        <atom elementType="H"
                              id="a18"
                              x3="0.632462"
                              y3="3.575549"
                              z3="-0.844068"/>
                        <atom elementType="H"
                              id="a19"
                              x3="0.392963"
                              y3="3.766194"
                              z3="0.887024"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-1.799979"
                              y3="2.851816"
                              z3="-0.627674"/>
                        <atom elementType="H"
                              id="a21"
                              x3="1.582348"
                              y3="-2.617755"
                              z3="0.728773"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.660325"
                              y3="-2.069946"
                              z3="-0.417489"/>
                        <atom elementType="N"
                              id="a23"
                              x3="-2.163882"
                              y3="0.832396"
                              z3="0.299855"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-3.117285"
                              y3="0.941688"
                              z3="-0.01538"/>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.77144"
                              y3="-0.494202"
                              z3="0.705812"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-0.922467"
                              y3="-0.437192"
                              z3="1.387747"/>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.929125"
                              y3="-1.181974"
                              z3="1.436322"/>
                        <atom elementType="C"
                              id="a28"
                              x3="-1.385849"
                              y3="-1.352089"
                              z3="-0.494946"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-3.797378"
                              y3="-1.253443"
                              z3="0.778536"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-2.648471"
                              y3="-2.188859"
                              z3="1.744853"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-3.20145"
                              y3="-0.60257"
                              z3="2.317753"/>
                        <atom elementType="O"
                              id="a32"
                              x3="-1.797657"
                              y3="-1.217388"
                              z3="-1.60537"/>
                        <atom elementType="O"
                              id="a33"
                              x3="-0.521204"
                              y3="-2.36187"
                              z3="-0.158045"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-0.442771"
                              y3="-2.905972"
                              z3="-0.956007"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a9" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a31" 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="2.398355"
                              y3="-2.018764"
                              z3="0.594413"/>
                        <atom elementType="H"
                              id="a2"
                              x3="3.158693"
                              y3="-2.31133"
                              z3="1.203595"/>
                        <atom elementType="C"
                              id="a3"
                              x3="2.022069"
                              y3="-0.575794"
                              z3="0.763436"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.224861"
                              y3="-0.5293"
                              z3="1.499738"/>
                        <atom elementType="C"
                              id="a5"
                              x3="3.234353"
                              y3="0.236994"
                              z3="1.196125"/>
                        <atom elementType="C"
                              id="a6"
                              x3="1.558447"
                              y3="-0.188938"
                              z3="-0.656329"/>
                        <atom elementType="H"
                              id="a7"
                              x3="4.027588"
                              y3="0.17489"
                              z3="0.448683"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.954709"
                              y3="1.283459"
                              z3="1.306309"/>
                        <atom elementType="H"
                              id="a9"
                              x3="3.61359"
                              y3="-0.10958"
                              z3="2.159262"/>
                        <atom elementType="O"
                              id="a10"
                              x3="2.006182"
                              y3="-0.863403"
                              z3="-1.578728"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.718889"
                              y3="0.832338"
                              z3="-0.819417"/>
                        <atom elementType="H"
                              id="a12"
                              x3="0.504516"
                              y3="1.041824"
                              z3="-1.786913"/>
                        <atom elementType="C"
                              id="a13"
                              x3="0.158388"
                              y3="1.742784"
                              z3="0.185668"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.30638"
                              y3="1.299828"
                              z3="1.170634"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.816172"
                              y3="3.112982"
                              z3="0.124828"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-1.357461"
                              y3="1.864664"
                              z3="-0.090196"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.892282"
                              y3="3.029518"
                              z3="0.282148"/>
                        <atom elementType="H"
                              id="a18"
                              x3="0.632212"
                              y3="3.575916"
                              z3="-0.843451"/>
                        <atom elementType="H"
                              id="a19"
                              x3="0.39345"
                              y3="3.766001"
                              z3="0.887803"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-1.80019"
                              y3="2.852607"
                              z3="-0.62626"/>
                        <atom elementType="H"
                              id="a21"
                              x3="1.582014"
                              y3="-2.61742"
                              z3="0.72906"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.660192"
                              y3="-2.070172"
                              z3="-0.41727"/>
                        <atom elementType="N"
                              id="a23"
                              x3="-2.163869"
                              y3="0.832206"
                              z3="0.29915"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-3.117301"
                              y3="0.941611"
                              z3="-0.015943"/>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.771453"
                              y3="-0.494274"
                              z3="0.70544"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-0.922658"
                              y3="-0.437088"
                              z3="1.387587"/>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.9293"
                              y3="-1.181936"
                              z3="1.435825"/>
                        <atom elementType="C"
                              id="a28"
                              x3="-1.38557"
                              y3="-1.352487"
                              z3="-0.494987"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-3.797162"
                              y3="-1.254239"
                              z3="0.777612"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-2.64844"
                              y3="-2.188464"
                              z3="1.745327"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-3.20233"
                              y3="-0.60192"
                              z3="2.316639"/>
                        <atom elementType="O"
                              id="a32"
                              x3="-1.797011"
                              y3="-1.218114"
                              z3="-1.605585"/>
                        <atom elementType="O"
                              id="a33"
                              x3="-0.521186"
                              y3="-2.362306"
                              z3="-0.157465"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-0.442957"
                              y3="-2.906986"
                              z3="-0.955057"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a9" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a19" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a31" 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">-819.396592957381</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-819.401152263164</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-819.401293651634</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-819.401344888780</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-819.401356869142</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-819.401370917654</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-819.401375536152</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-819.401377050222</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-819.401377369240</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-819.401377355038</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">0.579978 0.045752 -0.069179 0.023867 0.034494 -0.367732 0.037674 0.037340 0.029930 0.100198 0.359697 0.028622 -0.112091 0.026930 0.023208 -0.362011 0.013512 0.033561 0.036178 0.118921 0.029381 0.018790 0.322617 0.010784 -0.148139 0.026028 0.035321 -0.403278 0.031764 0.026242 0.030697 0.157646 0.306958 -0.063660</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">7.0750 0.7631 6.0451 0.8632 6.2793 5.7737 0.8584 0.8804 0.8786 8.3552 7.1392 0.7775 6.0586 0.8911 6.2400 5.7975 0.9144 0.8691 0.8794 8.2982 0.7574 0.7644 7.1695 0.8006 5.9778 0.9275 6.2824 5.7031 0.8713 0.8952 0.8725 8.2420 8.3598 0.7394</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">-0.0750 0.2369 -0.0451 0.1368 -0.2793 0.2263 0.1416 0.1196 0.1214 -0.3552 -0.1392 0.2225 -0.0586 0.1089 -0.2400 0.2025 0.0856 0.1309 0.1206 -0.2982 0.2426 0.2356 -0.1695 0.1994 0.0222 0.0725 -0.2824 0.2969 0.1287 0.1048 0.1275 -0.2420 -0.3598 0.2606</array>
                     <array dataType="xsd:double" dictRef="o:va" size="34">3.5765 0.9701 3.9123 0.9930 3.9390 4.1983 0.9983 1.0047 0.9994 2.1730 3.1626 0.9950 3.8712 0.9915 3.9806 4.2966 1.0009 1.0117 1.0044 2.2201 1.0017 1.0401 3.1380 1.0132 3.9250 1.0030 3.9299 4.1889 0.9990 1.0063 1.0016 2.2744 2.1021 0.9980</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="34">3.5765 0.9701 3.9123 0.9930 3.9390 4.1983 0.9983 1.0047 0.9994 2.1730 3.1626 0.9950 3.8712 0.9915 3.9806 4.2966 1.0009 1.0117 1.0044 2.2201 1.0017 1.0401 3.1380 1.0132 3.9250 1.0030 3.9299 4.1889 0.9990 1.0063 1.0016 2.2744 2.1021 0.9980</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">0.9324 0.9021 0.9079 0.8428 0.9986 0.9900 0.9233 0.9709 0.9709 0.9794 1.9202 1.3091 0.1621 0.9261 0.8680 0.9952 1.0277 0.9057 0.9843 0.9681 0.9758 2.1288 1.2243 0.9370 0.9910 0.9928 0.9691 0.8941 0.9788 0.9739 0.9863 2.2059 1.0573 0.9349</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="34">0 1 0 2 0 20 0 21 2 3 2 4 2 5 4 6 4 7 4 8 5 9 5 10 9 21 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">-0.074995 0.236889 -0.045083 0.136788 -0.279289 0.226346 0.141612 0.119583 0.121367 -0.355170 -0.139209 0.222522 -0.058594 0.108902 -0.239998 0.202455 0.085627 0.130868 0.120637 -0.298197 0.242614 0.235575 -0.169545 0.199439 0.022167 0.072464 -0.282435 0.296868 0.128730 0.104772 0.127452 -0.241950 -0.359835 0.260625</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">89.25 100.64 104.79 110.47 120.05 138.87 164.11 170.76 192.44 234.19 266.19 272.12 309.94 329.45 344.64 380.94 382.67 393.64 394.55 407.69 427.95 445.56 504.30 513.25 573.54 625.16 637.51 670.29 697.86 715.59 724.60 758.84 799.70 813.02 820.40 830.81 844.18 900.80 970.51 991.15 1017.44 1057.65 1080.54 1090.27 1113.36 1117.03 1126.39 1134.50 1156.40 1174.58 1233.92 1262.57 1284.76 1324.59 1339.52 1357.46 1369.83 1396.68 1398.73 1405.92 1435.11 1447.63 1450.89 1456.83 1477.03 1497.23 1499.88 1507.90 1509.48 1514.07 1519.87 1523.48 1531.20 1607.00 1693.63 1720.26 1753.44 1829.37 2866.32 2978.73 2981.65 2986.87 3009.10 3017.10 3049.33 3059.15 3062.35 3063.62 3069.96 3070.98 3074.47 3268.72 3432.19 3451.47 3478.00 3567.62</array>
                  <array dataType="xsd:double" dictRef="o:t2" size="96">0.000600 0.000643 0.000187 0.002589 0.000858 0.002597 0.000376 0.000772 0.005749 0.000123 0.000292 0.000490 0.001432 0.001143 0.000918 0.002140 0.000073 0.000232 0.007287 0.004044 0.001588 0.000310 0.000276 0.007691 0.001225 0.002045 0.000278 0.000979 0.002565 0.004640 0.002632 0.003322 0.004766 0.007974 0.001913 0.000339 0.000687 0.000400 0.000272 0.000193 0.000761 0.000892 0.001112 0.000382 0.011933 0.001265 0.003218 0.000371 0.002581 0.001198 0.000140 0.000487 0.005290 0.000285 0.002565 0.000128 0.000783 0.002671 0.000741 0.002230 0.014889 0.000494 0.005863 0.000850 0.000937 0.000276 0.001333 0.000872 0.000242 0.000661 0.000702 0.000733 0.000357 0.001260 0.004024 0.009555 0.014417 0.007351 0.004762 0.000044 0.000071 0.000211 0.000345 0.000455 0.000036 0.000122 0.000096 0.000224 0.000096 0.000016 0.000084 0.003291 0.002332 0.001349 0.001040 0.001945</array>
                  <matrix cols="3"
                          dataType="xsd:double"
                          dictRef="cc:displacement"
                          rows="96">0.023858 -0.004991 -0.002481 -0.018898 0.008929 -0.014355 -0.008855 -0.005867 0.008605 0.048496 0.013717 0.006996 0.002752 -0.001718 -0.029116 -0.043883 -0.020645 -0.015650 0.002194 -0.019258 -0.000167 -0.017769 0.021093 -0.003415 0.075567 0.002169 -0.005782 0.000567 0.009836 0.005054 0.015205 0.006025 -0.004995 0.008166 0.020587 0.000093 0.027823 -0.023438 -0.010422 -0.027252 -0.019912 -0.002022 0.016168 0.016515 -0.019583 0.030965 -0.019968 0.027977 -0.004301 0.003789 -0.006316 -0.005608 0.003695 -0.013654 0.032723 -0.050287 0.060723 -0.040778 0.028386 -0.039691 0.038395 -0.009060 0.005628 -0.008523 -0.011867 0.009817 -0.010432 -0.009991 -0.008181 0.029708 -0.078674 0.024874 -0.023928 -0.010976 0.023073 0.019918 0.030764 0.026491 0.013942 -0.009096 -0.001069 0.015293 -0.001944 -0.027223 0.010370 -0.034998 -0.035110 0.046273 0.036599 -0.034051 0.022610 -0.031039 -0.034017 -0.044542 -0.018716 0.031427 0.058208 0.032648 0.017667 -0.057580 -0.064275 0.022952 0.036474 0.023407 -0.005887 -0.012384 0.010631 -0.008543 -0.006477 -0.003156 0.025193 -0.015363 0.003696 -0.012248 -0.000563 0.013869 -0.008916 -0.013762 -0.000201 -0.001784 -0.021301 0.014671 -0.009599 0.009136 0.028108 -0.004261 0.003114 -0.032938 -0.004179 -0.015979 -0.004923 -0.010127 0.081369 -0.071212 0.015528 0.006795 -0.031214 0.015643 0.026314 -0.049933 0.005687 -0.004052 0.018386 0.004120 -0.017687 0.001483 -0.047606 0.023506 -0.010566 -0.023105 -0.000220 -0.011826 0.000576 -0.021891 -0.002327 -0.001396 0.052205 0.048388 -0.014943 -0.008866 -0.007836 0.012044 0.031081 -0.038828 0.009567 0.004116 0.004422 0.009585 0.019325 0.020237 -0.000119 -0.032709 -0.038858 0.009532 -0.013421 0.018875 0.014319 -0.045791 -0.010218 0.005349 0.059279 -0.106236 0.009448 0.017460 0.013219 -0.003796 -0.037017 0.067024 0.000405 -0.028651 0.000844 0.005350 -0.003470 -0.026251 -0.015348 0.001563 0.003325 -0.016204 0.025582 -0.025189 0.006620 0.015449 0.022784 0.010679 0.005838 -0.003379 -0.014001 -0.002636 0.022447 -0.012267 0.009090 -0.011587 0.022033 0.004414 0.025364 -0.008396 -0.016477 -0.006432 0.006614 0.005304 0.024494 -0.025139 0.053178 -0.029766 0.017617 0.044699 -0.061203 -0.061732 -0.022852 0.112986 -0.033597 -0.039841 0.021839 -0.072710 -0.001952 -0.020410 0.065889 -0.003874 0.002892 -0.004519 0.005800 0.004035 -0.004620 -0.013918 -0.003249 -0.002549 -0.018170 -0.003668 -0.001121 0.009385 -0.011876 0.015040 0.004714 -0.001891 0.003196 0.008246 -0.002494 0.006920 -0.003769 0.004495 -0.007863 -0.014392 0.004041 0.000853 -0.002756 0.009334 0.001325 -0.002664 0.002751 0.001080 0.001409 -0.000722 -0.009022 -0.050368 -0.027448 -0.000743 0.037976 -0.016281 0.024993 0.012447 -0.015079 0.031089 0.031763 0.000837 0.005538 0.006547 -0.033034 -0.028478</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">-0.010491 0.002201 0.001198 0.045566 0.007581 -0.031055 0.050142 -0.000735 -0.012824 0.009822 -0.004602 0.012222 -0.052211 -0.011351 -0.024503 0.075166 0.031289 0.009584 -0.024795 0.013951 -0.002793 -0.008326 0.029128 -0.000188 -0.051105 -0.004647 0.016925 -0.001855 0.006720 0.005651 0.013527 0.008576 -0.002915 0.005287 0.003740 0.005475 -0.005380 0.010715 0.004833 0.001363 0.004581 -0.006782 -0.003836 -0.016391 -0.001011 0.025141 -0.046593 0.028230 0.022413 -0.014027 -0.012724 -0.019863 -0.018800 -0.014648 0.034740 0.003266 -0.004885 0.066792 -0.048920 0.071707 -0.012092 -0.012811 0.007629 0.016990 -0.009379 -0.010442 -0.020545 0.002374 0.009106 0.019596 -0.068652 0.040077 -0.041172 0.025272 0.038258 0.069363 0.075117 -0.006503 -0.029993 0.016183 0.039310 -0.020872 0.022024 0.017010 0.033138 -0.003376 -0.048028 0.045634 0.042763 -0.013975 -0.016489 -0.042536 -0.018433 0.054373 0.018172 -0.022096 0.057616 0.034760 0.004586 0.004565 0.007766 -0.004504 -0.008421 -0.028755 0.028418 0.001867 0.004333 -0.020597 0.002195 -0.002687 -0.011311 -0.014549 0.009041 -0.011777 -0.004964 0.020282 -0.010743 -0.013040 -0.003522 0.001398 -0.029622 0.000431 -0.011021 -0.002016 -0.028834 0.011413 -0.005544 -0.012282 -0.012494 0.020031 -0.013665 0.008010 -0.011549 -0.014415 0.011902 0.012065 -0.017429 0.035112 0.043517 -0.027374 0.022813 -0.071864 0.079800 -0.010052 -0.002627 0.033643 0.018210 0.015529 -0.010354 -0.023271 0.024959 -0.004668 0.000523 0.000002 0.003963 0.000557 0.039593 0.037044 -0.011197 0.017612 0.002191 -0.006401 -0.018988 0.032439 -0.008367 -0.000115 -0.008067 -0.010129 -0.011062 -0.011120 0.003288 0.009566 -0.005182 -0.013059 0.009006 -0.027586 0.002898 -0.059847 -0.034724 0.011671 0.029442 -0.049287 0.001823 -0.030597 -0.011300 0.005690 0.015092 -0.069125 0.004713 -0.063416 0.084157 -0.000041 0.000263 0.025188 0.009943 0.000271 0.003909 -0.015680 -0.029252 0.008397 -0.000009 0.017745 0.033618 0.008031 0.003883 0.001057 -0.008236 0.001191 -0.024921 0.016393 -0.016410 -0.002265 -0.017812 0.021859 0.020519 -0.012217 -0.019403 0.035836 -0.022844 0.013938 0.018242 -0.026595 0.035887 -0.010415 0.028430 -0.062680 0.077658 0.056756 -0.017494 0.107081 -0.037852 -0.039636 0.021372 -0.073663 0.004342 -0.002993 0.002037 -0.006342 -0.003830 0.004092 0.014208 0.002772 0.002671 0.001285 -0.013884 0.056747 -0.018005 -0.003158 -0.000976 0.007315 -0.014035 0.024342 0.002962 -0.002672 0.007955 0.007958 -0.005259 0.009647 -0.014855 0.005775 -0.002049 0.001276 -0.008486 -0.003107 0.003895 0.000233 -0.000251 -0.000765 0.000895 -0.008107 0.004274 -0.002036 -0.003099 -0.021981 -0.030235 0.013704 0.041969 -0.005307 0.019588 0.012781 -0.014759 0.030214 0.030845 0.000270 0.005585 0.006104 -0.031911 -0.025865</matrix>
                  </module>
               </property>
            </propertyList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="2.398538"
                        y3="-2.018656"
                        z3="0.594558"/>
                  <atom elementType="H"
                        id="a2"
                        x3="3.158896"
                        y3="-2.311185"
                        z3="1.203732"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.02232"
                        y3="-0.575655"
                        z3="0.763465"/>
                  <atom elementType="H"
                        id="a4"
                        x3="1.225337"
                        y3="-0.529005"
                        z3="1.500006"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.234788"
                        y3="0.237142"
                        z3="1.195626"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.55832"
                        y3="-0.188998"
                        z3="-0.65623"/>
                  <atom elementType="H"
                        id="a7"
                        x3="4.027806"
                        y3="0.174753"
                        z3="0.447976"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.955263"
                        y3="1.28366"
                        z3="1.305581"/>
                  <atom elementType="H"
                        id="a9"
                        x3="3.614261"
                        y3="-0.10919"
                        z3="2.158757"/>
                  <atom elementType="O"
                        id="a10"
                        x3="2.005903"
                        y3="-0.863521"
                        z3="-1.57866"/>
                  <atom elementType="N"
                        id="a11"
                        x3="0.718611"
                        y3="0.832174"
                        z3="-0.819229"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.503978"
                        y3="1.041506"
                        z3="-1.786701"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.158336"
                        y3="1.742726"
                        z3="0.185887"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.306334"
                        y3="1.299737"
                        z3="1.170843"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.816296"
                        y3="3.11284"
                        z3="0.12501"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.357533"
                        y3="1.864853"
                        z3="-0.089789"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.892428"
                        y3="3.029235"
                        z3="0.282089"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.632186"
                        y3="3.575888"
                        z3="-0.843186"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.393822"
                        y3="3.765848"
                        z3="0.888132"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-1.800268"
                        y3="2.853172"
                        z3="-0.625164"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.582186"
                        y3="-2.617283"
                        z3="0.729277"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.660293"
                        y3="-2.070179"
                        z3="-0.417141"/>
                  <atom elementType="N"
                        id="a23"
                        x3="-2.163939"
                        y3="0.832153"
                        z3="0.29885"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.117409"
                        y3="0.941761"
                        z3="-0.016038"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.771662"
                        y3="-0.494305"
                        z3="0.705313"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.923099"
                        y3="-0.437116"
                        z3="1.387755"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.929804"
                        y3="-1.181912"
                        z3="1.4353"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.385459"
                        y3="-1.352649"
                        z3="-0.494915"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.797281"
                        y3="-1.254539"
                        z3="0.776614"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.648973"
                        y3="-2.188303"
                        z3="1.745275"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.203408"
                        y3="-0.601658"
                        z3="2.31578"/>
                  <atom elementType="O"
                        id="a32"
                        x3="-1.796713"
                        y3="-1.218531"
                        z3="-1.605611"/>
                  <atom elementType="O"
                        id="a33"
                        x3="-0.521091"
                        y3="-2.362366"
                        z3="-0.157032"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.442809"
                        y3="-2.907289"
                        z3="-0.954451"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" 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 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" 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 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a31" 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">-819.33137415</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1268.80945706</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2088.14083122</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-3617.84689634</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">1529.70606513</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-1634.55358178</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">815.22220763</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00504055</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">62.000020760976</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">62.000020760976</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">124.000041521951</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-71.629047247577</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-5.224412241787</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-76.853459489364</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">-819.08880873</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-819.08786452</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-819.08786452</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.05795992</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-819.14582443</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.25076852</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">-528.2756 -526.6543 -526.4274 -525.3070 -400.0406 -397.4323 -396.2875 -287.1539 -286.9701 -286.4025 -285.8297 -285.0154 -285.0108 -284.2593 -283.0627 -282.7020 -37.8240 -37.0366 -35.5789 -35.4428 -35.2955 -33.5164 -32.5712 -29.7897 -28.6900 -28.3882 -26.5329 -25.6015 -25.2326 -24.1793 -24.0163 -23.9045 -23.6499 -22.8336 -21.4445 -21.2804 -21.0375 -20.8429 -20.4481 -20.2574 -19.7789 -19.5990 -19.2256 -18.9368 -18.5121 -18.4097 -18.0830 -18.0019 -17.8866 -17.5631 -17.4115 -17.1219 -16.9766 -16.7249 -16.6671 -16.2129 -15.8186 -14.9504 -14.5170 -14.4296 -13.4112 -13.2004 -2.1152 -1.8941 -1.3236 -0.9249 -0.7820 -0.6612 -0.1302 0.1989 0.4460 0.5608 0.6880 0.8071 0.9881 1.4011 1.5726 1.7272 1.7508 1.8528 2.1935 2.3500 2.5776 2.6129 2.7711 2.9390 3.1588 3.1775 3.5462 3.7416 3.8326 3.9763 4.1987 4.4104 4.6159 4.9300 5.0849 5.2206 5.6506 5.9877 6.0715 6.1346 6.3108 6.4372 6.5259 6.7202 6.9470 7.1340 7.2806 7.6358 7.6472 7.6894 8.0767 8.2347 8.4211 8.5163 8.7021 8.9278 9.1114 9.2678 9.4081 9.5316 9.7309 9.8066 10.1277 10.2414 10.3470 10.3767 10.5984 10.7413 10.8344 11.0206 11.1079 11.1619 11.2377 11.5176 11.5778 11.6700 11.8411 11.9143 12.0984 12.2571 12.4722 12.5694 12.6449 12.8767 12.9388 13.1262 13.3127 13.5577 13.5920 14.0226 14.1699 14.2897 14.4471 14.7268 15.0083 15.4491 15.7774 16.0504 16.1577 16.4219 16.6242 16.7539 16.9854 17.3721 17.6684 17.8767 18.0019 18.2377 18.7399 18.8672 19.2682 19.3850 19.5484 19.7065 20.0466 20.2166 20.6394 20.7791 21.0317 21.1566 21.5573 21.6765 21.9131 22.1201 22.3851 22.3989 22.6593 22.9495 23.1565 23.2446 23.6668 23.8888 24.0221 24.3388 24.4352 24.9015 24.9979 25.1107 25.4223 25.5586 25.8703 25.9163 26.2752 26.6298 26.7760 26.8968 27.1455 27.3352 27.5085 27.6266 28.1033 28.2639 28.3112 28.4844 28.6604 28.7897 29.0467 29.2138 29.3992 29.6777 29.7515 29.9144 30.1754 30.2827 30.5183 30.8357 31.0212 31.1449 31.3320 31.5425 31.7012 32.1151 32.2205 32.3540 32.9589 33.2071 33.3561 33.6408 33.7912 34.1152 34.2774 34.4419 34.6760 34.9935 35.2014 35.4403 35.7240 36.0498 36.1398 36.3263 36.6576 36.8966 37.1402 37.2008 37.3920 37.7291 37.8188 38.1111 38.1804 38.4799 38.6996 38.7409 39.0888 39.3222 39.6443 39.7448 39.9589 40.0078 40.1402 40.3393 40.4897 40.6620 41.2697 41.4976 41.5955 41.7065 41.9897 42.2090 42.5214 42.7226 42.7995 43.1769 43.2707 43.5601 43.8619 44.0842 44.3293 44.7265 44.9276 45.1509 45.4659 45.8249 45.8562 45.9339 46.7900 46.8345 47.4371 47.8632 48.0881 48.6601 48.8541 49.1209 49.7943 50.0612 50.4009 50.5397 50.7556 51.1891 51.4881 51.9028 52.6537 52.8663 53.1653 53.7419 53.9488 54.1890 54.3728 54.6009 54.8600 55.0903 55.5754 56.0734 56.5997 56.6883 56.9783 57.5509 57.6410 58.5357 58.6961 59.0619 59.2450 59.5415 60.5636 60.8565 61.3365 62.1113 62.2911 62.6628 62.6925 63.3597 63.5253 63.9486 64.1730 64.9271 65.0958 65.7425 66.1198 66.4293 66.7442 66.9395 67.4879 67.7850 67.9951 68.0814 68.6458 68.7986 69.1478 69.6996 69.9828 70.2545 70.4299 70.7184 70.9045 71.6421 71.8965 72.3264 72.8933 73.1417 73.5937 73.7284 73.9275 74.4294 74.5342 74.8096 75.0970 75.3630 75.5247 75.8892 76.1416 76.2117 76.6193 76.8374 76.8823 77.1643 77.6790 77.7585 77.9608 78.3205 78.5939 78.8736 79.1271 79.3731 79.3967 79.6524 79.7727 79.8715 80.0454 80.3992 80.6130 80.7313 81.0479 81.3299 81.5700 81.6409 81.7173 82.1729 82.5851 82.6568 82.7128 82.9382 83.1242 83.2999 83.8108 83.9170 84.0041 84.1337 84.3078 84.5377 84.8868 84.9765 85.0508 85.3601 85.6385 85.7017 85.8748 85.9984 86.3341 86.5086 86.7980 86.8588 87.1092 87.3305 87.3570 88.0580 88.1076 88.1148 88.3322 88.5484 88.6778 89.1329 89.4473 89.4932 89.8196 89.9157 90.0672 90.4077 90.5858 90.6347 90.9604 91.2260 91.4899 91.5495 91.7508 92.0922 92.1952 92.6811 92.7807 92.9073 93.1831 93.3275 93.6350 94.1313 94.5031 94.5554 94.7549 94.8802 95.0880 95.2677 95.5919 95.7176 96.1396 96.1937 96.3535 96.3899 96.6355 96.8676 96.9870 97.4371 97.5767 97.7218 98.1184 98.2548 98.5867 98.7403 98.9105 99.2488 99.5019 99.7417 99.9050 100.2063 100.7282 101.1177 101.2923 101.5568 102.0451 102.1901 102.5796 102.6967 102.9487 103.1796 103.5065 103.6526 104.0720 104.2819 104.6670 104.9184 105.0592 105.2542 105.5473 105.7333 106.3458 106.6110 106.8370 107.0815 107.3538 107.5032 107.6070 107.7767 107.9417 108.0500 108.2173 108.3705 108.8602 109.0548 109.2776 109.6379 109.6884 109.9084 110.2548 110.2986 110.4639 110.6395 110.7331 111.1014 111.2588 111.7856 111.9570 112.0110 112.2674 112.4267 112.7887 113.0568 113.1383 113.4798 113.5334 113.8346 113.9766 114.2718 114.4458 114.8189 115.0083 115.2368 115.4085 115.9016 116.1428 116.3517 116.5874 116.6629 117.1008 117.4278 117.6633 117.9919 118.5580 118.8777 118.9672 119.2971 119.6077 119.9187 120.2007 120.7759 121.1633 121.2515 121.8111 122.3705 122.4048 122.6333 123.2042 123.3835 123.8027 124.1936 124.3707 125.0596 125.6761 125.8083 126.2540 126.8711 127.0852 127.3896 127.8163 128.1029 128.1865 128.3122 128.7257 129.1489 129.1952 129.5024 129.6939 129.8090 130.2816 130.7205 131.0686 131.6150 131.8846 132.3216 132.6900 133.1561 133.3967 133.4147 134.0324 134.3432 134.8806 135.4076 135.4285 135.9673 136.2371 136.6302 137.4759 137.8391 137.9453 138.4411 139.2334 139.4791 139.6816 139.9423 140.1920 140.4393 140.6871 140.9059 141.3945 141.4825 141.6948 141.7585 142.2951 142.7207 143.0049 143.0484 143.2930 144.0271 144.1362 144.2210 144.8929 145.0114 145.3497 145.4088 145.7345 146.1675 146.6105 146.7488 147.1253 147.2801 147.7661 148.2774 148.3517 148.6254 149.0374 149.6254 149.7417 150.1636 150.6552 150.9025 151.1874 151.3932 151.8054 152.2493 152.4150 152.9231 153.0208 153.2990 153.4836 153.6075 153.7579 153.9074 154.5018 154.8114 155.2170 155.7363 156.0332 156.1657 156.5098 156.7575 157.7726 158.0955 158.2879 159.8421 160.0255 161.0509 161.6954 162.6374 163.1230 163.9273 164.5966 167.5994 168.9991 169.7743 170.2888 171.2276 172.4251 173.0049 173.1217 173.9097 174.4699 174.6458 175.2703 175.5213 175.6514 176.4852 177.3994 177.7253 178.5655 179.3135 180.4539 181.4279 182.4674 183.6463 184.4726 184.6824 185.5001 185.9720 186.1303 186.6661 186.9756 189.6412 192.6202 193.2109 193.6598 195.0995 195.5676 196.3516 201.6022 204.3543 625.6987 630.4366 630.9154 635.3330 638.2755 640.4862 642.6201 643.5176 644.6203 893.7121 900.0236 901.8709 1195.7985 1196.3125 1197.7053 1199.6321</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">-0.052415 0.233790 -0.028594 0.130616 -0.283252 0.231656 0.144004 0.119859 0.118817 -0.350937 -0.143385 0.218712 -0.063455 0.107537 -0.243120 0.199831 0.083423 0.131351 0.120246 -0.290944 0.237898 0.231954 -0.170577 0.194623 0.030701 0.076462 -0.289034 0.280501 0.128023 0.105106 0.126210 -0.238597 -0.345869 0.248857</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">0.610194 0.044604 -0.063183 0.021135 0.044638 -0.389498 0.034382 0.032577 0.025395 0.109982 0.373319 0.019538 -0.111991 0.022365 0.032627 -0.377999 0.008697 0.029580 0.032140 0.133572 0.038189 0.017814 0.335903 0.000807 -0.147334 0.021474 0.044883 -0.428704 0.028203 0.023197 0.026203 0.167320 0.324971 -0.085000</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">7.0524 0.7662 6.0286 0.8694 6.2833 5.7683 0.8560 0.8801 0.8812 8.3509 7.1434 0.7813 6.0635 0.8925 6.2431 5.8002 0.9166 0.8686 0.8798 8.2909 0.7621 0.7680 7.1706 0.8054 5.9693 0.9235 6.2890 5.7195 0.8720 0.8949 0.8738 8.2386 8.3459 0.7511</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">-0.0524 0.2338 -0.0286 0.1306 -0.2833 0.2317 0.1440 0.1199 0.1188 -0.3509 -0.1434 0.2187 -0.0635 0.1075 -0.2431 0.1998 0.0834 0.1314 0.1202 -0.2909 0.2379 0.2320 -0.1706 0.1946 0.0307 0.0765 -0.2890 0.2805 0.1280 0.1051 0.1262 -0.2386 -0.3459 0.2489</array>
                     <array dataType="xsd:double" dictRef="o:va" size="34">3.6034 0.9728 3.9051 0.9971 3.9326 4.2200 0.9978 1.0074 1.0014 2.1758 3.1612 0.9996 3.8867 0.9932 3.9808 4.3015 1.0014 1.0137 1.0055 2.2252 0.9926 1.0394 3.1440 1.0179 3.9050 1.0052 3.9322 4.2311 1.0005 1.0072 1.0029 2.2788 2.1163 1.0066</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="34">3.6034 0.9728 3.9051 0.9971 3.9326 4.2200 0.9978 1.0074 1.0014 2.1758 3.1612 0.9996 3.8867 0.9932 3.9808 4.3015 1.0014 1.0137 1.0055 2.2252 0.9926 1.0394 3.1440 1.0179 3.9050 1.0052 3.9322 4.2311 1.0005 1.0072 1.0029 2.2788 2.1163 1.0066</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">0.9361 0.8957 0.9233 0.8558 0.9996 0.9824 0.9298 0.9703 0.9728 0.9836 1.9422 1.3019 0.1477 0.9309 0.8764 0.9999 1.0247 0.9049 0.9851 0.9702 0.9783 2.1339 1.2293 0.9422 0.9873 0.9987 0.9667 0.8933 0.9806 0.9761 0.9885 2.2079 1.0909 0.9424</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="34">0 1 0 2 0 20 0 21 2 3 2 4 2 5 4 6 4 7 4 8 5 9 5 10 9 21 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">-0.065733392</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-819.401377256690</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">8.78897 -5.75398 3.03499 -0.50431 -2.12005 -2.62436 12.00341 -9.27377 2.72964</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">4.85277</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">12.33475</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">-819.40137726</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.29337264</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01498373</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">-819.09018835</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.01781627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.29337264</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.31118891</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-819.09018835</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-819.08924414</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
