<?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="25">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="25">N H C C H H O C C O N H H H C C O H H O H N H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="25">1 2 3 3 2 2 4 3 3 4 1 2 2 2 3 3 4 2 2 4 2 1 2 2 2</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.014372"
                        y3="1.542182"
                        z3="-2.456208"/>
                  <atom elementType="H"
                        id="a2"
                        x3="-1.661144"
                        y3="1.660307"
                        z3="-3.238926"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.403242"
                        y3="1.49646"
                        z3="-2.759313"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.818566"
                        y3="0.168082"
                        z3="-3.395169"/>
                  <atom elementType="H"
                        id="a5"
                        x3="0.655987"
                        y3="2.293786"
                        z3="-3.483871"/>
                  <atom elementType="H"
                        id="a6"
                        x3="1.013122"
                        y3="1.669319"
                        z3="-1.860901"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.752094"
                        y3="-0.549765"
                        z3="-3.033096"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.65415"
                        y3="1.427412"
                        z3="-1.237152"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.785859"
                        y3="1.237341"
                        z3="0.026269"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-2.868844"
                        y3="1.487128"
                        z3="-1.145805"/>
                  <atom elementType="N"
                        id="a11"
                        x3="0.0000"
                        y3="0.0000"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.488529"
                        y3="1.218584"
                        z3="0.871999"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.073595"
                        y3="2.066926"
                        z3="0.163995"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.504945"
                        y3="-0.886837"
                        z3="0.001135"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.345374"
                        y3="0.0000"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.067158"
                        y3="-1.356666"
                        z3="-0.086854"/>
                  <atom elementType="O"
                        id="a17"
                        x3="2.051981"
                        y3="1.016774"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.495172"
                        y3="-2.141588"
                        z3="-0.602342"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.369278"
                        y3="-1.704154"
                        z3="0.914465"/>
                  <atom elementType="O"
                        id="a20"
                        x3="0.040718"
                        y3="-0.153222"
                        z3="-4.425139"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.345609"
                        y3="-1.006891"
                        z3="-4.804887"/>
                  <atom elementType="N"
                        id="a22"
                        x3="3.28936"
                        y3="-1.029406"
                        z3="-0.887078"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.955261"
                        y3="-0.849512"
                        z3="-1.875775"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.607993"
                        y3="-0.101455"
                        z3="-0.522642"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.034705"
                        y3="-1.737391"
                        z3="-0.847647"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
               </bondArray>
               <formula concise="C6H12N3O4">
                  <atomArray count="6 12 3 4" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">178.0819</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H12N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h8-9,12H,1-3H2,7H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,3,15,8,4,22,11,1,17,10,20,7/CRV:4.3,5.3,6.3,7.4,10.1,11.1,13.1/rA:25NHCC3HHO1C3CO1NHHHC3CO1HHOHN4HHH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s16;s4;s20;s16;s22;s22;s22;/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">769</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">GGG-H_tc_030_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">100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">571</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">881.7923756066 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">1.174e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.058 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">0.086 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.185 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">769</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">GGG-H_tc_030_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">100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">571</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">886.3445288852 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">1.119e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.057 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">0.128 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.214 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-1.014372"
                                 y3="1.542182"
                                 z3="-2.456208">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-1.661144"
                                 y3="1.660307"
                                 z3="-3.238926">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.403242"
                                 y3="1.49646"
                                 z3="-2.759313">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.818566"
                                 y3="0.168082"
                                 z3="-3.395169">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="0.655987"
                                 y3="2.293786"
                                 z3="-3.483871">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="1.013122"
                                 y3="1.669319"
                                 z3="-1.860901">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.752094"
                                 y3="-0.549765"
                                 z3="-3.033096">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.65415"
                                 y3="1.427412"
                                 z3="-1.237152">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.785859"
                                 y3="1.237341"
                                 z3="0.026269">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.868844"
                                 y3="1.487128"
                                 z3="-1.145805">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="0.0000"
                                 y3="0.0000"
                                 z3="0.0000">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.488529"
                                 y3="1.218584"
                                 z3="0.871999">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.073595"
                                 y3="2.066926"
                                 z3="0.163995">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.504945"
                                 y3="-0.886837"
                                 z3="0.001135">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.345374"
                                 y3="0.0000"
                                 z3="0.0000">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.067158"
                                 y3="-1.356666"
                                 z3="-0.086854">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.051981"
                                 y3="1.016774"
                                 z3="0.0000">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.495172"
                                 y3="-2.141588"
                                 z3="-0.602342">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.369278"
                                 y3="-1.704154"
                                 z3="0.914465">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.040718"
                                 y3="-0.153222"
                                 z3="-4.425139">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.345609"
                                 y3="-1.006891"
                                 z3="-4.804887">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a22"
                                 x3="3.28936"
                                 y3="-1.029406"
                                 z3="-0.887078">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.955261"
                                 y3="-0.849512"
                                 z3="-1.875775">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.607993"
                                 y3="-0.101455"
                                 z3="-0.522642">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.034705"
                                 y3="-1.737391"
                                 z3="-0.847647">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                        </bondArray>
                        <formula concise="C6H12N3O4">
                           <atomArray count="6 12 3 4" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">178.0819</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h8-9,12H,1-3H2,7H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,3,15,8,4,22,11,1,17,10,20,7/CRV:4.3,5.3,6.3,7.4,10.1,11.1,13.1/rA:25NHCC3HHO1C3CO1NHHHC3CO1HHOHN4HHH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s16;s4;s20;s16;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="7">wB97X-D3BJ Opt Freq def2-TZVPP def2/J RIJCOSX VeryTightSCF</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">PAL8 defgrid3 VeryTightOpt</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">4096</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">MaxIter 300</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"># MaxStep 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Calc_Hess true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Recalc_Hess 10</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">chelpg</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">grid 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">rmax 3.0</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.034824"
                              y3="1.539794"
                              z3="-2.459179"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.68243"
                              y3="1.649198"
                              z3="-3.224219"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.373549"
                              y3="1.512907"
                              z3="-2.765371"/>
                        <atom elementType="C"
                              id="a4"
                              x3="0.799505"
                              y3="0.189559"
                              z3="-3.383877"/>
                        <atom elementType="H"
                              id="a5"
                              x3="0.610278"
                              y3="2.295809"
                              z3="-3.491467"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.977594"
                              y3="1.700815"
                              z3="-1.883029"/>
                        <atom elementType="O"
                              id="a7"
                              x3="1.728586"
                              y3="-0.501725"
                              z3="-3.008598"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.644513"
                              y3="1.415704"
                              z3="-1.239971"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.770789"
                              y3="1.234248"
                              z3="0.007189"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-2.847399"
                              y3="1.457561"
                              z3="-1.132529"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.017971"
                              y3="0.005879"
                              z3="-0.028137"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.457461"
                              y3="1.21118"
                              z3="0.850575"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.079788"
                              y3="2.066042"
                              z3="0.136069"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.474991"
                              y3="-0.87214"
                              z3="-0.029783"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.35431"
                              y3="0.008844"
                              z3="-0.018234"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.062726"
                              y3="-1.347494"
                              z3="-0.093503"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.056929"
                              y3="1.007964"
                              z3="-0.002024"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.492818"
                              y3="-2.113863"
                              z3="-0.613606"/>
                        <atom elementType="H"
                              id="a19"
                              x3="2.33374"
                              y3="-1.689547"
                              z3="0.904899"/>
                        <atom elementType="O"
                              id="a20"
                              x3="0.040139"
                              y3="-0.14734"
                              z3="-4.41236"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.349634"
                              y3="-0.985896"
                              z3="-4.781716"/>
                        <atom elementType="N"
                              id="a22"
                              x3="3.304766"
                              y3="-1.053849"
                              z3="-0.864297"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.015405"
                              y3="-0.88353"
                              z3="-1.842594"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.653212"
                              y3="-0.154341"
                              z3="-0.506834"/>
                        <atom elementType="H"
                              id="a25"
                              x3="4.015213"
                              y3="-1.778367"
                              z3="-0.802347"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a20" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a22" order="S"/>
                        <bond atomRefs2="a16 a19" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                     </bondArray>
                     <formula concise="C6H12N3O4">
                        <atomArray count="6 12 3 4" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">178.0819</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H12N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h8-9,12H,1-3H2,7H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,3,15,8,4,22,11,1,17,10,20,7/CRV:4.3,5.3,6.3,7.4,10.1,11.1,13.1/rA:25NHCC3HHO1C3CO1NHHHC3CO1HHOHN4HHH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s16;s4;s20;s16;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.047125"
                              y3="1.539954"
                              z3="-2.458805"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.699809"
                              y3="1.646419"
                              z3="-3.220142"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.360251"
                              y3="1.521056"
                              z3="-2.772318"/>
                        <atom elementType="C"
                              id="a4"
                              x3="0.794485"
                              y3="0.195672"
                              z3="-3.382129"/>
                        <atom elementType="H"
                              id="a5"
                              x3="0.584817"
                              y3="2.298836"
                              z3="-3.507494"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.968103"
                              y3="1.7219"
                              z3="-1.895111"/>
                        <atom elementType="O"
                              id="a7"
                              x3="1.72253"
                              y3="-0.491079"
                              z3="-2.99522"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.648538"
                              y3="1.410677"
                              z3="-1.235756"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.763925"
                              y3="1.238251"
                              z3="0.003996"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-2.851319"
                              y3="1.439241"
                              z3="-1.120125"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.023243"
                              y3="0.009921"
                              z3="-0.037319"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.441145"
                              y3="1.218977"
                              z3="0.855076"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.072218"
                              y3="2.07116"
                              z3="0.121532"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.470613"
                              y3="-0.867765"
                              z3="-0.045285"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.359422"
                              y3="0.01049"
                              z3="-0.024135"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.060469"
                              y3="-1.348842"
                              z3="-0.097303"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.065921"
                              y3="1.007061"
                              z3="0.000186"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.491865"
                              y3="-2.108624"
                              z3="-0.628297"/>
                        <atom elementType="H"
                              id="a19"
                              x3="2.314647"
                              y3="-1.696395"
                              z3="0.903679"/>
                        <atom elementType="O"
                              id="a20"
                              x3="0.043414"
                              y3="-0.144229"
                              z3="-4.416436"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.3543"
                              y3="-0.982254"
                              z3="-4.786654"/>
                        <atom elementType="N"
                              id="a22"
                              x3="3.314916"
                              y3="-1.06367"
                              z3="-0.849706"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.043671"
                              y3="-0.889332"
                              z3="-1.832158"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.67322"
                              y3="-0.170734"
                              z3="-0.484577"/>
                        <atom elementType="H"
                              id="a25"
                              x3="4.013601"
                              y3="-1.79928"
                              z3="-0.780442"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a20" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a22" order="S"/>
                        <bond atomRefs2="a16 a19" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                     </bondArray>
                     <formula concise="C6H12N3O4">
                        <atomArray count="6 12 3 4" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">178.0819</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H12N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h8-9,12H,1-3H2,7H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,3,15,8,4,22,11,1,17,10,20,7/CRV:4.3,5.3,6.3,7.4,10.1,11.1,13.1/rA:25NHCC3HHO1C3CO1NHHHC3CO1HHOHN4HHH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s16;s4;s20;s16;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.057647"
                              y3="1.536513"
                              z3="-2.457606"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.7153"
                              y3="1.634156"
                              z3="-3.21611"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.348782"
                              y3="1.528101"
                              z3="-2.778309"/>
                        <atom elementType="C"
                              id="a4"
                              x3="0.792303"
                              y3="0.201864"
                              z3="-3.380787"/>
                        <atom elementType="H"
                              id="a5"
                              x3="0.560831"
                              y3="2.302211"
                              z3="-3.52116"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.95975"
                              y3="1.741022"
                              z3="-1.905714"/>
                        <atom elementType="O"
                              id="a7"
                              x3="1.718569"
                              y3="-0.481367"
                              z3="-2.98352"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.651554"
                              y3="1.404468"
                              z3="-1.230881"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.756373"
                              y3="1.246216"
                              z3="0.002711"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-2.854106"
                              y3="1.416287"
                              z3="-1.108359"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.027186"
                              y3="0.015897"
                              z3="-0.039686"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.424373"
                              y3="1.235229"
                              z3="0.861425"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.061448"
                              y3="2.078539"
                              z3="0.105568"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.469708"
                              y3="-0.860197"
                              z3="-0.054953"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.363372"
                              y3="0.01167"
                              z3="-0.026886"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.055797"
                              y3="-1.351624"
                              z3="-0.104332"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.074635"
                              y3="1.004692"
                              z3="0.004387"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.487635"
                              y3="-2.101675"
                              z3="-0.649694"/>
                        <atom elementType="H"
                              id="a19"
                              x3="2.294136"
                              y3="-1.710721"
                              z3="0.896721"/>
                        <atom elementType="O"
                              id="a20"
                              x3="0.05013"
                              y3="-0.141891"
                              z3="-4.420652"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.364974"
                              y3="-0.97999"
                              z3="-4.787663"/>
                        <atom elementType="N"
                              id="a22"
                              x3="3.321936"
                              y3="-1.071545"
                              z3="-0.838493"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.067839"
                              y3="-0.890853"
                              z3="-1.824205"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.685048"
                              y3="-0.18434"
                              z3="-0.463426"/>
                        <atom elementType="H"
                              id="a25"
                              x3="4.01177"
                              y3="-1.815249"
                              z3="-0.763318"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a20" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a22" order="S"/>
                        <bond atomRefs2="a16 a19" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                     </bondArray>
                     <formula concise="C6H12N3O4">
                        <atomArray count="6 12 3 4" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">178.0819</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H12N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h8-9,12H,1-3H2,7H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,3,15,8,4,22,11,1,17,10,20,7/CRV:4.3,5.3,6.3,7.4,10.1,11.1,13.1/rA:25NHCC3HHO1C3CO1NHHHC3CO1HHOHN4HHH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s16;s4;s20;s16;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.059733"
                              y3="1.534282"
                              z3="-2.456955"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.718787"
                              y3="1.62534"
                              z3="-3.215098"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.346338"
                              y3="1.529843"
                              z3="-2.779749"/>
                        <atom elementType="C"
                              id="a4"
                              x3="0.79269"
                              y3="0.203885"
                              z3="-3.380813"/>
                        <atom elementType="H"
                              id="a5"
                              x3="0.554831"
                              y3="2.303677"
                              z3="-3.523879"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.957882"
                              y3="1.745405"
                              z3="-1.908169"/>
                        <atom elementType="O"
                              id="a7"
                              x3="1.718462"
                              y3="-0.478461"
                              z3="-2.981007"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.651477"
                              y3="1.401811"
                              z3="-1.2292"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.753413"
                              y3="1.250362"
                              z3="0.003081"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-2.853953"
                              y3="1.406174"
                              z3="-1.10526"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.0278"
                              y3="0.018424"
                              z3="-0.036989"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.418772"
                              y3="1.244507"
                              z3="0.863906"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.056547"
                              y3="2.081753"
                              z3="0.099785"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.471105"
                              y3="-0.856511"
                              z3="-0.054577"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.363919"
                              y3="0.011509"
                              z3="-0.026171"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.053134"
                              y3="-1.353286"
                              z3="-0.107802"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.077273"
                              y3="1.003031"
                              z3="0.006501"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.484585"
                              y3="-2.09852"
                              z3="-0.659314"/>
                        <atom elementType="H"
                              id="a19"
                              x3="2.287087"
                              y3="-1.718791"
                              z3="0.891974"/>
                        <atom elementType="O"
                              id="a20"
                              x3="0.053034"
                              y3="-0.141271"
                              z3="-4.422146"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.369508"
                              y3="-0.979763"
                              z3="-4.786913"/>
                        <atom elementType="N"
                              id="a22"
                              x3="3.322468"
                              y3="-1.072812"
                              z3="-0.836278"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.073189"
                              y3="-0.889297"
                              z3="-1.8225"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.684361"
                              y3="-0.186628"
                              z3="-0.45732"/>
                        <atom elementType="H"
                              id="a25"
                              x3="4.011407"
                              y3="-1.817248"
                              z3="-0.760049"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a20" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a22" order="S"/>
                        <bond atomRefs2="a16 a19" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                     </bondArray>
                     <formula concise="C6H12N3O4">
                        <atomArray count="6 12 3 4" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">178.0819</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H12N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h8-9,12H,1-3H2,7H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,3,15,8,4,22,11,1,17,10,20,7/CRV:4.3,5.3,6.3,7.4,10.1,11.1,13.1/rA:25NHCC3HHO1C3CO1NHHHC3CO1HHOHN4HHH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s16;s4;s20;s16;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.059969"
                              y3="1.533252"
                              z3="-2.456545"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.719556"
                              y3="1.618427"
                              z3="-3.214917"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.345944"
                              y3="1.530746"
                              z3="-2.780133"/>
                        <atom elementType="C"
                              id="a4"
                              x3="0.793427"
                              y3="0.205056"
                              z3="-3.38087"/>
                        <atom elementType="H"
                              id="a5"
                              x3="0.553163"
                              y3="2.304836"
                              z3="-3.52434"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.957535"
                              y3="1.746877"
                              z3="-1.908741"/>
                        <atom elementType="O"
                              id="a7"
                              x3="1.719076"
                              y3="-0.476919"
                              z3="-2.980299"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.650858"
                              y3="1.399774"
                              z3="-1.228487"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.751608"
                              y3="1.253238"
                              z3="0.003525"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-2.853321"
                              y3="1.39832"
                              z3="-1.10438"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.027775"
                              y3="0.019968"
                              z3="-0.033956"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.415803"
                              y3="1.251308"
                              z3="0.865258"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.053312"
                              y3="2.083821"
                              z3="0.096281"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.472652"
                              y3="-0.854084"
                              z3="-0.052259"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.363843"
                              y3="0.011149"
                              z3="-0.025046"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.051219"
                              y3="-1.35452"
                              z3="-0.109975"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.078526"
                              y3="1.001718"
                              z3="0.007726"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.482135"
                              y3="-2.096613"
                              z3="-0.665127"/>
                        <atom elementType="H"
                              id="a19"
                              x3="2.283422"
                              y3="-1.724344"
                              z3="0.888603"/>
                        <atom elementType="O"
                              id="a20"
                              x3="0.054605"
                              y3="-0.140853"
                              z3="-4.422583"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.371756"
                              y3="-0.979666"
                              z3="-4.78599"/>
                        <atom elementType="N"
                              id="a22"
                              x3="3.321749"
                              y3="-1.072884"
                              z3="-0.835944"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.074122"
                              y3="-0.887844"
                              z3="-1.822203"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.681655"
                              y3="-0.186668"
                              z3="-0.455024"/>
                        <atom elementType="H"
                              id="a25"
                              x3="4.011309"
                              y3="-1.816682"
                              z3="-0.759515"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a20" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a22" order="S"/>
                        <bond atomRefs2="a16 a19" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                     </bondArray>
                     <formula concise="C6H12N3O4">
                        <atomArray count="6 12 3 4" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">178.0819</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H12N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h8-9,12H,1-3H2,7H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,3,15,8,4,22,11,1,17,10,20,7/CRV:4.3,5.3,6.3,7.4,10.1,11.1,13.1/rA:25NHCC3HHO1C3CO1NHHHC3CO1HHOHN4HHH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s16;s4;s20;s16;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.05956"
                              y3="1.533798"
                              z3="-2.45653"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.719052"
                              y3="1.617308"
                              z3="-3.21517"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.346376"
                              y3="1.531085"
                              z3="-2.77997"/>
                        <atom elementType="C"
                              id="a4"
                              x3="0.793619"
                              y3="0.205368"
                              z3="-3.380806"/>
                        <atom elementType="H"
                              id="a5"
                              x3="0.553898"
                              y3="2.305272"
                              z3="-3.523986"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.957869"
                              y3="1.746878"
                              z3="-1.908437"/>
                        <atom elementType="O"
                              id="a7"
                              x3="1.719312"
                              y3="-0.476661"
                              z3="-2.980472"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.650583"
                              y3="1.399073"
                              z3="-1.228683"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.751416"
                              y3="1.253649"
                              z3="0.003535"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-2.853079"
                              y3="1.395636"
                              z3="-1.10493"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.027673"
                              y3="0.020136"
                              z3="-0.033149"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.415632"
                              y3="1.25246"
                              z3="0.865246"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.052914"
                              y3="2.084106"
                              z3="0.095683"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.472997"
                              y3="-0.853784"
                              z3="-0.051006"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.363733"
                              y3="0.011051"
                              z3="-0.024726"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.050956"
                              y3="-1.354712"
                              z3="-0.110006"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.078579"
                              y3="1.001519"
                              z3="0.007605"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.481634"
                              y3="-2.096586"
                              z3="-0.665201"/>
                        <atom elementType="H"
                              id="a19"
                              x3="2.283428"
                              y3="-1.724831"
                              z3="0.888391"/>
                        <atom elementType="O"
                              id="a20"
                              x3="0.054496"
                              y3="-0.140549"
                              z3="-4.422299"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.371492"
                              y3="-0.97941"
                              z3="-4.785719"/>
                        <atom elementType="N"
                              id="a22"
                              x3="3.321252"
                              y3="-1.072852"
                              z3="-0.836308"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.073207"
                              y3="-0.888004"
                              z3="-1.822469"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.68064"
                              y3="-0.186309"
                              z3="-0.45563"/>
                        <atom elementType="H"
                              id="a25"
                              x3="4.01125"
                              y3="-1.816229"
                              z3="-0.759904"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a20" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a22" order="S"/>
                        <bond atomRefs2="a16 a19" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                     </bondArray>
                     <formula concise="C6H12N3O4">
                        <atomArray count="6 12 3 4" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">178.0819</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H12N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h8-9,12H,1-3H2,7H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,3,15,8,4,22,11,1,17,10,20,7/CRV:4.3,5.3,6.3,7.4,10.1,11.1,13.1/rA:25NHCC3HHO1C3CO1NHHHC3CO1HHOHN4HHH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s16;s4;s20;s16;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.059122"
                              y3="1.534912"
                              z3="-2.456579"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.71846"
                              y3="1.616939"
                              z3="-3.215517"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.346855"
                              y3="1.531663"
                              z3="-2.779793"/>
                        <atom elementType="C"
                              id="a4"
                              x3="0.793649"
                              y3="0.205824"
                              z3="-3.380712"/>
                        <atom elementType="H"
                              id="a5"
                              x3="0.554835"
                              y3="2.305855"
                              z3="-3.523672"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.958271"
                              y3="1.747076"
                              z3="-1.90812"/>
                        <atom elementType="O"
                              id="a7"
                              x3="1.719313"
                              y3="-0.476392"
                              z3="-2.98065"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.650366"
                              y3="1.398169"
                              z3="-1.22907"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.751349"
                              y3="1.253816"
                              z3="0.003393"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-2.852904"
                              y3="1.392288"
                              z3="-1.105779"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.027648"
                              y3="0.020201"
                              z3="-0.032566"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.415654"
                              y3="1.253102"
                              z3="0.865032"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.052807"
                              y3="2.084269"
                              z3="0.095104"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.473118"
                              y3="-0.853678"
                              z3="-0.049713"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.363705"
                              y3="0.01104"
                              z3="-0.024538"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.050894"
                              y3="-1.354769"
                              z3="-0.109609"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.078606"
                              y3="1.001488"
                              z3="0.007146"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.481299"
                              y3="-2.096864"
                              z3="-0.664228"/>
                        <atom elementType="H"
                              id="a19"
                              x3="2.283884"
                              y3="-1.724506"
                              z3="0.888805"/>
                        <atom elementType="O"
                              id="a20"
                              x3="0.05413"
                              y3="-0.139951"
                              z3="-4.421969"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.37083"
                              y3="-0.978839"
                              z3="-4.785573"/>
                        <atom elementType="N"
                              id="a22"
                              x3="3.320793"
                              y3="-1.073078"
                              z3="-0.836677"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.07214"
                              y3="-0.888756"
                              z3="-1.822786"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.680059"
                              y3="-0.186198"
                              z3="-0.456662"/>
                        <atom elementType="H"
                              id="a25"
                              x3="4.01105"
                              y3="-1.816198"
                              z3="-0.760209"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a20" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a22" order="S"/>
                        <bond atomRefs2="a16 a19" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                     </bondArray>
                     <formula concise="C6H12N3O4">
                        <atomArray count="6 12 3 4" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">178.0819</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H12N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h8-9,12H,1-3H2,7H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,3,15,8,4,22,11,1,17,10,20,7/CRV:4.3,5.3,6.3,7.4,10.1,11.1,13.1/rA:25NHCC3HHO1C3CO1NHHHC3CO1HHOHN4HHH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s16;s4;s20;s16;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.058953"
                              y3="1.535758"
                              z3="-2.456635"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.71822"
                              y3="1.617085"
                              z3="-3.215716"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.347043"
                              y3="1.532156"
                              z3="-2.779765"/>
                        <atom elementType="C"
                              id="a4"
                              x3="0.793531"
                              y3="0.206199"
                              z3="-3.380687"/>
                        <atom elementType="H"
                              id="a5"
                              x3="0.555236"
                              y3="2.306294"
                              z3="-3.523637"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.958459"
                              y3="1.747414"
                              z3="-1.908053"/>
                        <atom elementType="O"
                              id="a7"
                              x3="1.719021"
                              y3="-0.476264"
                              z3="-2.980644"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.650296"
                              y3="1.397532"
                              z3="-1.229345"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.75134"
                              y3="1.253811"
                              z3="0.003238"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-2.852859"
                              y3="1.390008"
                              z3="-1.10631"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.027717"
                              y3="0.020217"
                              z3="-0.032353"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.415689"
                              y3="1.253247"
                              z3="0.864842"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.052859"
                              y3="2.084333"
                              z3="0.094734"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.473032"
                              y3="-0.853684"
                              z3="-0.049048"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.363774"
                              y3="0.011099"
                              z3="-0.024523"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.050961"
                              y3="-1.354732"
                              z3="-0.10916"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.078674"
                              y3="1.001563"
                              z3="0.0067"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.481199"
                              y3="-2.097155"
                              z3="-0.663174"/>
                        <atom elementType="H"
                              id="a19"
                              x3="2.284292"
                              y3="-1.723921"
                              z3="0.889378"/>
                        <atom elementType="O"
                              id="a20"
                              x3="0.053898"
                              y3="-0.139355"
                              z3="-4.421943"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.370369"
                              y3="-0.978286"
                              z3="-4.78565"/>
                        <atom elementType="N"
                              id="a22"
                              x3="3.320624"
                              y3="-1.073418"
                              z3="-0.836786"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.071674"
                              y3="-0.889492"
                              z3="-1.822896"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.680128"
                              y3="-0.186416"
                              z3="-0.457284"/>
                        <atom elementType="H"
                              id="a25"
                              x3="4.010832"
                              y3="-1.816578"
                              z3="-0.760226"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a20" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a22" order="S"/>
                        <bond atomRefs2="a16 a19" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                     </bondArray>
                     <formula concise="C6H12N3O4">
                        <atomArray count="6 12 3 4" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">178.0819</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H12N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h8-9,12H,1-3H2,7H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,3,15,8,4,22,11,1,17,10,20,7/CRV:4.3,5.3,6.3,7.4,10.1,11.1,13.1/rA:25NHCC3HHO1C3CO1NHHHC3CO1HHOHN4HHH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s16;s4;s20;s16;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.058948"
                              y3="1.536111"
                              z3="-2.456666"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.718215"
                              y3="1.617229"
                              z3="-3.215774"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.347049"
                              y3="1.532423"
                              z3="-2.779815"/>
                        <atom elementType="C"
                              id="a4"
                              x3="0.793409"
                              y3="0.206411"
                              z3="-3.380736"/>
                        <atom elementType="H"
                              id="a5"
                              x3="0.555246"
                              y3="2.306533"
                              z3="-3.523713"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.958494"
                              y3="1.747659"
                              z3="-1.908116"/>
                        <atom elementType="O"
                              id="a7"
                              x3="1.718645"
                              y3="-0.476309"
                              z3="-2.980539"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.650292"
                              y3="1.397196"
                              z3="-1.229454"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.751329"
                              y3="1.253786"
                              z3="0.003156"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-2.852864"
                              y3="1.388901"
                              z3="-1.106497"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.027798"
                              y3="0.020233"
                              z3="-0.032271"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.415682"
                              y3="1.253261"
                              z3="0.86476"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.052909"
                              y3="2.084369"
                              z3="0.094543"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.472916"
                              y3="-0.853694"
                              z3="-0.048782"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.363856"
                              y3="0.011165"
                              z3="-0.024544"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.051031"
                              y3="-1.354681"
                              z3="-0.108854"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.078748"
                              y3="1.001643"
                              z3="0.00642"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.481188"
                              y3="-2.09732"
                              z3="-0.662501"/>
                        <atom elementType="H"
                              id="a19"
                              x3="2.284513"
                              y3="-1.723502"
                              z3="0.889787"/>
                        <atom elementType="O"
                              id="a20"
                              x3="0.053908"
                              y3="-0.138888"
                              z3="-4.422178"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.37023"
                              y3="-0.977879"
                              z3="-4.785877"/>
                        <atom elementType="N"
                              id="a22"
                              x3="3.320603"
                              y3="-1.073673"
                              z3="-0.836756"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.071564"
                              y3="-0.889897"
                              z3="-1.82288"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.680395"
                              y3="-0.186691"
                              z3="-0.457488"/>
                        <atom elementType="H"
                              id="a25"
                              x3="4.010663"
                              y3="-1.816972"
                              z3="-0.760168"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a20" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a22" order="S"/>
                        <bond atomRefs2="a16 a19" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                     </bondArray>
                     <formula concise="C6H12N3O4">
                        <atomArray count="6 12 3 4" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">178.0819</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C6H12N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h8-9,12H,1-3H2,7H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,3,15,8,4,22,11,1,17,10,20,7/CRV:4.3,5.3,6.3,7.4,10.1,11.1,13.1/rA:25NHCC3HHO1C3CO1NHHHC3CO1HHOHN4HHH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s16;s4;s20;s16;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-701.341243741711</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-701.344912348682</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-701.345035162956</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-701.345076799846</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-701.345082728484</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-701.345084899530</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-701.345085329652</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-701.345085778713</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-701.345086070606</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-701.345086208893</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="25">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="25">N H C C H H O C C O N H H H C C O H H O H N H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="25">0.304333 0.004047 -0.050030 -0.376968 0.049293 0.032894 0.103580 -0.378434 -0.015904 0.109538 0.335918 0.044553 0.039833 0.004960 -0.387462 0.024540 0.079354 0.036514 0.044950 0.390093 -0.048845 0.579817 -0.015720 0.043057 0.046088</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="25">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="25">N H C C H H O C C O N H H H C C O H H O H N H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="25">7.2005 0.7922 6.1035 5.6319 0.8359 0.8635 8.4107 5.8052 6.1007 8.2941 7.1916 0.8358 0.8511 0.7982 5.7354 6.1749 8.3967 0.8346 0.8212 8.2329 0.7432 7.0699 0.7505 0.7622 0.7634</array>
                     <array dataType="xsd:double" dictRef="o:za" size="25">7.0000 1.0000 6.0000 6.0000 1.0000 1.0000 8.0000 6.0000 6.0000 8.0000 7.0000 1.0000 1.0000 1.0000 6.0000 6.0000 8.0000 1.0000 1.0000 8.0000 1.0000 7.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="25">-0.2005 0.2078 -0.1035 0.3681 0.1641 0.1365 -0.4107 0.1948 -0.1007 -0.2941 -0.1916 0.1642 0.1489 0.2018 0.2646 -0.1749 -0.3967 0.1654 0.1788 -0.2329 0.2568 -0.0699 0.2495 0.2378 0.2366</array>
                     <array dataType="xsd:double" dictRef="o:va" size="25">3.0843 1.0047 3.8322 4.1443 0.9909 1.0296 2.0379 4.3251 3.7124 2.2237 3.2251 1.0047 1.0101 0.9973 4.1809 3.8554 2.1079 1.0013 0.9905 2.2835 1.0035 3.5662 1.0395 1.0073 0.9693</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="25">3.0843 1.0047 3.8322 4.1443 0.9909 1.0296 2.0379 4.3251 3.7124 2.2237 3.2251 1.0047 1.0101 0.9973 4.1809 3.8554 2.1079 1.0013 0.9905 2.2835 1.0035 3.5662 1.0395 1.0073 0.9693</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="25">-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="25">0.9350 0.9542 1.1894 0.9239 0.9503 0.9868 1.8097 1.3221 0.1402 0.9237 2.1523 0.8478 0.9705 0.9838 0.9495 1.3276 0.9301 1.8616 0.9920 0.9764 0.8938 0.9368 0.8632 0.8893 0.9340</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="25">0 1 0 2 0 7 2 3 2 4 2 5 3 6 3 19 6 22 7 8 7 9 8 10 8 11 8 12 10 13 10 14 14 15 14 16 15 17 15 18 15 21 19 20 21 22 21 23 21 24</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="25">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="25">N H C C H H O C C O N H H H C C O H H O H N H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="25">-0.200527 0.207800 -0.103467 0.368078 0.164093 0.136529 -0.410673 0.194817 -0.100734 -0.294091 -0.191596 0.164159 0.148860 0.201802 0.264569 -0.174899 -0.396742 0.165427 0.178782 -0.232950 0.256791 -0.069883 0.249465 0.237763 0.236627</array>
                  </module>
               </module>
               <module cmlx:templateRef="irspectrum">
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               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
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                  </list>
               </module>
               <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                        z3="-0.457504"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.010571"
                        y3="-1.817161"
                        z3="-0.760169"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
               </bondArray>
               <formula concise="C6H12N3O4">
                  <atomArray count="6 12 3 4" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">178.0819</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H12N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h8-9,12H,1-3H2,7H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,3,15,8,4,22,11,1,17,10,20,7/CRV:4.3,5.3,6.3,7.4,10.1,11.1,13.1/rA:25NHCC3HHO1C3CO1NHHHC3CO1HHOHN4HHH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s16;s4;s20;s16;s22;s22;s22;/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">-701.29643073</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">881.79237561</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-1583.08880633</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-2691.50526955</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">1108.41646322</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-1399.25770988</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">697.96127916</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00477842</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">50.000013188947</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">50.000013188947</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">100.000026377895</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-60.048201703101</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-4.267256976528</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-64.315458679629</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">190.18</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-701.12061808</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-701.11967388</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-701.11967388</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.05035657</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-701.17003044</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.17121330</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="571">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="571">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="571"
                            units="nonsi:electronvolt">-528.4327 -527.1927 -526.6914 -525.2328 -400.0395 -397.6010 -396.4347 -287.7134 -287.2162 -286.1969 -285.8310 -284.8230 -284.4777 -38.3686 -37.0437 -35.8097 -35.4955 -35.4048 -33.5505 -32.5095 -28.9799 -27.8851 -27.1742 -24.6269 -24.3347 -24.0725 -23.8966 -23.1993 -22.1112 -21.2898 -21.1821 -20.9752 -20.8528 -20.4534 -19.8782 -19.6409 -19.1668 -18.8096 -18.6196 -18.2951 -17.9935 -17.4686 -17.2628 -17.0683 -16.2589 -15.4979 -14.9894 -14.6879 -13.2888 -13.2161 -2.1559 -1.8859 -1.7075 -1.0550 -0.5464 -0.3872 0.0699 0.2066 0.4997 0.6010 0.8518 1.1716 1.5193 1.6236 1.9449 2.1758 2.3992 2.5115 2.9420 3.1581 3.5215 3.7577 4.0169 4.1317 4.4814 4.6605 4.6948 5.0185 5.6018 5.7203 6.0664 6.2592 6.6506 6.9011 7.0824 7.3149 7.6251 7.7888 7.9036 8.3362 8.4722 8.5003 8.7589 8.9124 8.9649 9.3008 9.4168 9.4405 9.5845 9.7176 10.0738 10.1713 10.2703 10.5285 10.7442 10.9676 11.2395 11.3038 11.7864 11.9340 12.0547 12.3024 12.6249 12.7963 12.8891 13.1588 13.4196 13.5682 13.9009 14.1014 14.5795 14.6763 15.0988 15.2622 15.8339 16.1597 16.2389 16.4728 17.0767 17.1240 17.3533 17.7907 18.0212 18.2499 18.7475 18.9065 18.9942 19.5618 19.9027 19.9530 20.2162 20.4312 20.6346 21.0839 21.2464 21.9757 22.2210 22.3907 22.8412 23.3586 23.4141 23.8110 24.2963 24.4481 24.8174 24.9825 25.2130 25.3243 25.7157 26.1508 26.5927 26.8548 27.0165 27.3759 27.4800 27.8481 27.9262 28.2724 28.6305 28.8041 28.9660 29.4035 29.6685 29.8698 30.0375 30.2372 30.6544 30.9269 31.2432 31.4494 31.6347 31.8350 31.9803 32.1422 32.9447 33.2121 33.5669 33.8316 34.0455 34.4037 34.8279 35.1346 35.3859 35.7606 36.0712 36.4292 36.6056 37.1075 37.1965 37.5895 37.8378 38.2205 38.3583 38.7077 38.9862 39.1559 39.4112 39.8796 40.0872 40.3531 40.7767 40.8180 41.4860 41.6766 42.0209 42.4908 42.9558 43.3386 43.7902 43.9377 44.4117 44.6836 45.0762 45.4832 45.9677 46.2674 46.7399 46.9030 48.0096 48.1468 48.3382 48.8808 49.0637 49.8395 50.2064 50.6454 51.1684 51.5359 52.0248 52.9344 53.2412 53.3398 53.8549 54.2347 54.5775 55.3861 55.4212 55.9072 56.1482 56.5686 57.1179 57.7963 58.9480 59.3558 59.6976 60.3365 60.6830 61.1790 61.8072 61.9761 62.4553 62.9030 63.9740 64.6617 64.9757 65.3385 66.0410 66.5325 67.1643 67.2795 67.4888 68.2522 68.5886 68.7979 69.1722 69.8749 70.2091 70.5251 70.7425 71.1713 71.7247 72.2648 72.3711 72.7709 73.1761 73.5342 74.1874 74.4714 74.6229 75.2045 75.4703 76.0805 76.3261 76.5822 76.6975 77.1417 77.4136 77.8905 78.1687 78.6295 78.7745 79.0058 79.3005 79.5804 79.9675 80.3479 80.9473 81.0151 81.3336 81.3708 81.5287 81.9169 82.2365 82.4689 83.0218 83.2581 83.3684 83.7087 83.9664 84.2761 84.4159 84.7077 84.7466 84.8993 84.9819 85.5982 86.1463 86.1968 86.7397 86.7873 86.8907 87.0678 87.4811 87.7136 88.1434 88.4087 88.8689 89.0564 89.5097 89.7653 89.8712 90.2082 90.3610 90.6912 90.8957 91.3988 91.5680 91.7228 91.8722 92.3186 92.5465 92.7509 93.2399 93.5023 93.8433 94.1910 94.5583 94.9013 95.1265 95.2942 95.4515 96.2351 96.3854 96.5424 96.8843 97.1701 97.6744 98.1113 98.3139 98.7728 98.9890 99.3263 99.8538 100.2420 100.7097 100.8377 101.0091 101.3429 101.6334 102.0496 102.7016 102.9230 103.1487 103.6171 103.8093 104.4108 105.0965 105.4378 105.5809 105.7551 106.0060 106.8405 107.0018 107.1569 107.2478 107.5154 107.6523 108.2525 108.6833 108.8826 109.3193 109.3996 109.9438 110.7236 110.9644 111.2439 112.0004 112.0575 112.3015 112.7411 113.2001 113.2992 114.0301 114.1428 114.3179 114.8037 115.1384 115.2822 115.3953 115.8089 116.4855 116.6033 116.7655 117.1576 117.7077 117.9805 118.3763 119.1020 119.3247 119.6923 120.9969 121.8027 122.0652 123.1944 123.4300 123.8330 124.1137 124.6026 125.1155 125.4607 125.8898 126.3449 126.6319 126.9104 127.7364 128.3890 128.9432 129.2748 129.9480 130.0464 130.2773 130.8496 130.9063 131.2983 131.9468 132.6452 133.1513 133.6539 134.3170 135.2624 135.5223 135.7308 136.4269 136.7419 137.0915 137.8043 138.3288 139.1462 139.2297 139.8706 140.3414 140.4031 140.6621 141.0384 141.2774 141.6314 142.1398 142.4267 143.2046 143.3813 143.6337 143.8901 144.7032 144.9641 145.8602 145.8996 146.6065 147.4652 147.8072 148.1694 148.4261 149.3183 149.6658 150.2018 150.3967 151.0157 151.5585 152.1063 152.3786 152.7763 153.0229 153.2151 153.7487 153.9988 154.4223 154.9331 155.4915 155.8477 156.3815 157.7152 157.8095 159.1838 160.5620 161.1660 162.2789 162.9362 163.6277 163.9322 164.9024 166.9304 167.2368 167.4535 169.2871 170.6144 171.3287 172.7328 173.3487 173.8867 174.1037 174.3356 174.6907 175.4802 175.6705 176.1412 176.5808 177.5891 178.0032 178.2877 178.3913 180.4453 181.2578 182.1706 182.4566 185.0512 185.7347 186.0129 186.0572 186.4241 186.5680 190.3999 192.5861 193.5246 194.8739 194.9555 195.8501 198.8530 201.8929 203.2261 631.2375 633.2066 635.9121 637.0684 637.7664 638.3188 892.3856 896.1453 898.2806 1193.7421 1194.1750 1194.7615 1196.8622</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="25">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="25">N H C C H H O C C O N H H H C C O H H O H N H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="25">-0.198177 0.204469 -0.094282 0.357245 0.162437 0.128480 -0.413544 0.186942 -0.096307 -0.288857 -0.193312 0.161885 0.146352 0.194708 0.266723 -0.182968 -0.383251 0.167898 0.181176 -0.228747 0.245983 -0.049854 0.254437 0.236424 0.234141</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="25">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="25">N H C C H H O C C O N H H H C C O H H O H N H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="25">0.321145 -0.006255 -0.044561 -0.402275 0.043757 0.030770 0.092836 -0.395942 -0.010789 0.121026 0.348965 0.040050 0.034242 -0.006058 -0.410550 0.032769 0.095034 0.032520 0.040075 0.409045 -0.069612 0.609385 0.007632 0.042363 0.044429</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="25">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="25">N H C C H H O C C O N H H H C C O H H O H N H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="25">7.1982 0.7955 6.0943 5.6428 0.8376 0.8715 8.4135 5.8131 6.0963 8.2889 7.1933 0.8381 0.8536 0.8053 5.7333 6.1830 8.3833 0.8321 0.8188 8.2287 0.7540 7.0499 0.7456 0.7636 0.7659</array>
                     <array dataType="xsd:double" dictRef="o:za" size="25">7.0000 1.0000 6.0000 6.0000 1.0000 1.0000 8.0000 6.0000 6.0000 8.0000 7.0000 1.0000 1.0000 1.0000 6.0000 6.0000 8.0000 1.0000 1.0000 8.0000 1.0000 7.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="25">-0.1982 0.2045 -0.0943 0.3572 0.1624 0.1285 -0.4135 0.1869 -0.0963 -0.2889 -0.1933 0.1619 0.1464 0.1947 0.2667 -0.1830 -0.3833 0.1679 0.1812 -0.2287 0.2460 -0.0499 0.2544 0.2364 0.2341</array>
                     <array dataType="xsd:double" dictRef="o:va" size="25">3.0865 1.0083 3.8294 4.1695 0.9946 1.0303 2.0278 4.3385 3.7199 2.2265 3.2214 1.0073 1.0118 1.0027 4.2025 3.8443 2.1249 1.0032 0.9917 2.2824 1.0133 3.6016 1.0154 1.0057 0.9710</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="25">3.0865 1.0083 3.8294 4.1695 0.9946 1.0303 2.0278 4.3385 3.7199 2.2265 3.2214 1.0073 1.0118 1.0027 4.2025 3.8443 2.1249 1.0032 0.9917 2.2824 1.0133 3.6016 1.0154 1.0057 0.9710</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="25">-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="24">0.9391 0.9497 1.1968 0.9233 0.9545 0.9931 1.8418 1.3171 0.9267 2.1585 0.8493 0.9719 0.9890 0.9555 1.3223 0.9252 1.8998 0.9931 0.9778 0.8878 0.9462 0.8875 0.8965 0.9374</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="24">0 1 0 2 0 7 2 3 2 4 2 5 3 6 3 19 7 8 7 9 8 10 8 11 8 12 10 13 10 14 14 15 14 16 15 17 15 18 15 21 19 20 21 22 21 23 21 24</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.045101923</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-701.345086247249</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">6.82083 -3.36182 3.45901 -3.84039 1.15962 -2.68077 2.65574 -2.50141 0.15432</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">4.37894</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">11.13038</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">190.18</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-701.34508625</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.20981449</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01052787</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">-701.12191134</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.01336041</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.20981449</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.22317491</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-701.12191134</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-701.12096713</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
