<?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">5.0.4</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 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">O N O O O N O O C C O N O O C C O N O O H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="26">1 2 1 1 1 2 1 1 3 3 1 2 1 1 3 3 1 2 1 1 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.028157"
                        y3="-0.659441"
                        z3="-1.198465"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.990358"
                        y3="-2.042377"
                        z3="-1.170886"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.454313"
                        y3="-2.578151"
                        z3="-0.241477"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.51952"
                        y3="-2.537397"
                        z3="-2.12187"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.976354"
                        y3="1.975132"
                        z3="-1.299433"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.01425"
                        y3="2.803951"
                        z3="-1.692217"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.830065"
                        y3="3.298131"
                        z3="-2.763136"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.950881"
                        y3="2.934577"
                        z3="-0.952009"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.673701"
                        y3="2.260449"
                        z3="1.118538"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.143128"
                        y3="1.347907"
                        z3="-0.004832"/>
                  <atom elementType="O"
                        id="a11"
                        x3="0.345067"
                        y3="2.777953"
                        z3="0.886442"/>
                  <atom elementType="N"
                        id="a12"
                        x3="0.263629"
                        y3="3.976724"
                        z3="0.203054"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-0.863234"
                        y3="4.319307"
                        z3="0.003352"/>
                  <atom elementType="O"
                        id="a14"
                        x3="1.282622"
                        y3="4.545678"
                        z3="-0.087015"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.430409"
                        y3="-0.001173"
                        z3="-0.054147"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.083831"
                        y3="-0.000832"
                        z3="-0.103694"/>
                  <atom elementType="O"
                        id="a17"
                        x3="-0.633552"
                        y3="0.798352"
                        z3="-1.172406"/>
                  <atom elementType="N"
                        id="a18"
                        x3="-0.841149"
                        y3="0.138434"
                        z3="-2.368339"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-1.244404"
                        y3="0.859853"
                        z3="-3.231331"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-0.62827"
                        y3="-1.044337"
                        z3="-2.419582"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.57053"
                        y3="1.667784"
                        z3="2.026687"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.369342"
                        y3="3.08151"
                        z3="1.261833"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.464269"
                        y3="-1.015461"
                        z3="-0.16296"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.459318"
                        y3="0.466938"
                        z3="0.802711"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.19668"
                        y3="1.138112"
                        z3="0.164681"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.721754"
                        y3="-0.506176"
                        z3="0.866897"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
               </bondArray>
               <formula concise="C4H6N4O12">
                  <atomArray count="4 6 4 12" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.0623999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H6N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,16,10,15,12,18,6,2,13,14,19,20,7,8,3,4,11,17,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)/CRV:9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1/rA:26ONO1O1ONO1O1CCONO1O1CCONO1O1HHHHHH/rB:s1;s2;s2;;s5;s6;s6;;s5s9;s9;s11;s12;s12;s1s10;s15;s16;s17;s18;s18;s9;s9;s16;s16;s10;s15;/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">1046</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">ETN_neut_C007_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">0</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">154</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">704</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1858.1071176910 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">6.364e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.094 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">0.047 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.144 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">1046</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">ETN_neut_C007_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">0</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">154</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">704</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1854.6078875334 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">7.158e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.093 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.047 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.143 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.028157"
                                 y3="-0.659441"
                                 z3="-1.198465">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.990358"
                                 y3="-2.042377"
                                 z3="-1.170886">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.454313"
                                 y3="-2.578151"
                                 z3="-0.241477">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.51952"
                                 y3="-2.537397"
                                 z3="-2.12187">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.976354"
                                 y3="1.975132"
                                 z3="-1.299433">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.01425"
                                 y3="2.803951"
                                 z3="-1.692217">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.830065"
                                 y3="3.298131"
                                 z3="-2.763136">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.950881"
                                 y3="2.934577"
                                 z3="-0.952009">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.673701"
                                 y3="2.260449"
                                 z3="1.118538">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.143128"
                                 y3="1.347907"
                                 z3="-0.004832">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.345067"
                                 y3="2.777953"
                                 z3="0.886442">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="0.263629"
                                 y3="3.976724"
                                 z3="0.203054">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.863234"
                                 y3="4.319307"
                                 z3="0.003352">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.282622"
                                 y3="4.545678"
                                 z3="-0.087015">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.430409"
                                 y3="-0.001173"
                                 z3="-0.054147">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.083831"
                                 y3="-0.000832"
                                 z3="-0.103694">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-0.633552"
                                 y3="0.798352"
                                 z3="-1.172406">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="-0.841149"
                                 y3="0.138434"
                                 z3="-2.368339">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.244404"
                                 y3="0.859853"
                                 z3="-3.231331">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-0.62827"
                                 y3="-1.044337"
                                 z3="-2.419582">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.57053"
                                 y3="1.667784"
                                 z3="2.026687">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.369342"
                                 y3="3.08151"
                                 z3="1.261833">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.464269"
                                 y3="-1.015461"
                                 z3="-0.16296">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.459318"
                                 y3="0.466938"
                                 z3="0.802711">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.19668"
                                 y3="1.138112"
                                 z3="0.164681">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.721754"
                                 y3="-0.506176"
                                 z3="0.866897">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="C4H6N4O12">
                           <atomArray count="4 6 4 12" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.0623999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H6N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,16,10,15,12,18,6,2,13,14,19,20,7,8,3,4,11,17,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)/CRV:9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1/rA:26ONO1O1ONO1O1CCONO1O1CCONO1O1HHHHHH/rB:s1;s2;s2;;s5;s6;s6;;s5s9;s9;s11;s12;s12;s1s10;s15;s16;s17;s18;s18;s9;s9;s16;s16;s10;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</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 TightOpt defgrid3</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 400</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"># Step qn</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 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">method</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Z_tol 1e-12</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 cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">elprop</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Dipole true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Quadrupole true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Polar 1</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="O"
                              id="a1"
                              x3="2.025777"
                              y3="-0.677224"
                              z3="-1.171239"/>
                        <atom elementType="N"
                              id="a2"
                              x3="1.954017"
                              y3="-2.074981"
                              z3="-1.116493"/>
                        <atom elementType="O"
                              id="a3"
                              x3="1.444425"
                              y3="-2.565282"
                              z3="-0.145668"/>
                        <atom elementType="O"
                              id="a4"
                              x3="2.439195"
                              y3="-2.592368"
                              z3="-2.066839"/>
                        <atom elementType="O"
                              id="a5"
                              x3="1.949059"
                              y3="1.977038"
                              z3="-1.30183"/>
                        <atom elementType="N"
                              id="a6"
                              x3="2.99362"
                              y3="2.827377"
                              z3="-1.705965"/>
                        <atom elementType="O"
                              id="a7"
                              x3="2.788093"
                              y3="3.32372"
                              z3="-2.76205"/>
                        <atom elementType="O"
                              id="a8"
                              x3="3.93015"
                              y3="2.944292"
                              z3="-0.964783"/>
                        <atom elementType="C"
                              id="a9"
                              x3="1.719298"
                              y3="2.269531"
                              z3="1.113521"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.146391"
                              y3="1.352854"
                              z3="-0.029067"/>
                        <atom elementType="O"
                              id="a11"
                              x3="0.378712"
                              y3="2.744263"
                              z3="0.969706"/>
                        <atom elementType="N"
                              id="a12"
                              x3="0.234749"
                              y3="3.958286"
                              z3="0.270354"/>
                        <atom elementType="O"
                              id="a13"
                              x3="-0.90341"
                              y3="4.254383"
                              z3="0.118204"/>
                        <atom elementType="O"
                              id="a14"
                              x3="1.233581"
                              y3="4.534101"
                              z3="-0.054853"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.42027"
                              y3="0.005819"
                              z3="-0.061386"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-0.101216"
                              y3="0.02425"
                              z3="-0.146335"/>
                        <atom elementType="O"
                              id="a17"
                              x3="-0.604288"
                              y3="0.815183"
                              z3="-1.223501"/>
                        <atom elementType="N"
                              id="a18"
                              x3="-0.787384"
                              y3="0.13061"
                              z3="-2.43308"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-1.154463"
                              y3="0.847519"
                              z3="-3.305513"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-0.581306"
                              y3="-1.051816"
                              z3="-2.446385"/>
                        <atom elementType="H"
                              id="a21"
                              x3="1.706765"
                              y3="1.712036"
                              z3="2.050985"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.410782"
                              y3="3.103757"
                              z3="1.201908"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-0.484328"
                              y3="-0.990653"
                              z3="-0.206343"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-0.505721"
                              y3="0.50505"
                              z3="0.742126"/>
                        <atom elementType="H"
                              id="a25"
                              x3="3.208073"
                              y3="1.141416"
                              z3="0.101529"/>
                        <atom elementType="H"
                              id="a26"
                              x3="1.681891"
                              y3="-0.513714"
                              z3="0.863396"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a21" order="S"/>
                        <bond atomRefs2="a9 a22" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a10 a25" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a26" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a24" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                     </bondArray>
                     <formula concise="C4H6N4O12">
                        <atomArray count="4 6 4 12" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">296.0623999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C4H6N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,16,10,15,12,18,6,2,13,14,19,20,7,8,3,4,11,17,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)/CRV:9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1/rA:26ONO1O1ONO1O1CCONO1O1CCONO1O1HHHHHH/rB:s1;s2;s2;;s5;s6;s6;;s5s9;s9;s11;s12;s12;s1s10;s15;s16;s17;s18;s18;s9;s9;s16;s16;s10;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="O"
                              id="a1"
                              x3="2.036328"
                              y3="-0.70421"
                              z3="-1.132617"/>
                        <atom elementType="N"
                              id="a2"
                              x3="1.920191"
                              y3="-2.099608"
                              z3="-1.065712"/>
                        <atom elementType="O"
                              id="a3"
                              x3="1.395443"
                              y3="-2.564393"
                              z3="-0.090159"/>
                        <atom elementType="O"
                              id="a4"
                              x3="2.389318"
                              y3="-2.640496"
                              z3="-2.010974"/>
                        <atom elementType="O"
                              id="a5"
                              x3="1.945088"
                              y3="1.966931"
                              z3="-1.313717"/>
                        <atom elementType="N"
                              id="a6"
                              x3="2.971847"
                              y3="2.840408"
                              z3="-1.718992"/>
                        <atom elementType="O"
                              id="a7"
                              x3="2.751168"
                              y3="3.338802"
                              z3="-2.771001"/>
                        <atom elementType="O"
                              id="a8"
                              x3="3.910198"
                              y3="2.969211"
                              z3="-0.981703"/>
                        <atom elementType="C"
                              id="a9"
                              x3="1.772224"
                              y3="2.277642"
                              z3="1.10509"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.157559"
                              y3="1.347542"
                              z3="-0.039598"/>
                        <atom elementType="O"
                              id="a11"
                              x3="0.412477"
                              y3="2.713229"
                              z3="1.032525"/>
                        <atom elementType="N"
                              id="a12"
                              x3="0.195558"
                              y3="3.915706"
                              z3="0.322925"/>
                        <atom elementType="O"
                              id="a13"
                              x3="-0.958046"
                              y3="4.171162"
                              z3="0.222463"/>
                        <atom elementType="O"
                              id="a14"
                              x3="1.158715"
                              y3="4.517405"
                              z3="-0.055983"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.410834"
                              y3="0.011746"
                              z3="-0.053581"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-0.109128"
                              y3="0.042998"
                              z3="-0.175009"/>
                        <atom elementType="O"
                              id="a17"
                              x3="-0.584873"
                              y3="0.836952"
                              z3="-1.261827"/>
                        <atom elementType="N"
                              id="a18"
                              x3="-0.7367"
                              y3="0.154917"
                              z3="-2.479675"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-1.074281"
                              y3="0.87561"
                              z3="-3.360686"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-0.536789"
                              y3="-1.028443"
                              z3="-2.487963"/>
                        <atom elementType="H"
                              id="a21"
                              x3="1.838517"
                              y3="1.746443"
                              z3="2.055715"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.442988"
                              y3="3.132952"
                              z3="1.129846"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-0.497488"
                              y3="-0.969509"
                              z3="-0.242698"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-0.529321"
                              y3="0.526888"
                              z3="0.704285"/>
                        <atom elementType="H"
                              id="a25"
                              x3="3.217995"
                              y3="1.11592"
                              z3="0.070385"/>
                        <atom elementType="H"
                              id="a26"
                              x3="1.642911"
                              y3="-0.490358"
                              z3="0.889058"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a21" order="S"/>
                        <bond atomRefs2="a9 a22" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a10 a25" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a26" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a24" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                     </bondArray>
                     <formula concise="C4H6N4O12">
                        <atomArray count="4 6 4 12" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">296.0623999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C4H6N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,16,10,15,12,18,6,2,13,14,19,20,7,8,3,4,11,17,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)/CRV:9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1/rA:26ONO1O1ONO1O1CCONO1O1CCONO1O1HHHHHH/rB:s1;s2;s2;;s5;s6;s6;;s5s9;s9;s11;s12;s12;s1s10;s15;s16;s17;s18;s18;s9;s9;s16;s16;s10;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="O"
                              id="a1"
                              x3="2.033916"
                              y3="-0.705602"
                              z3="-1.128631"/>
                        <atom elementType="N"
                              id="a2"
                              x3="1.919678"
                              y3="-2.100625"
                              z3="-1.046913"/>
                        <atom elementType="O"
                              id="a3"
                              x3="1.400218"
                              y3="-2.555405"
                              z3="-0.063749"/>
                        <atom elementType="O"
                              id="a4"
                              x3="2.383082"
                              y3="-2.651636"
                              z3="-1.989151"/>
                        <atom elementType="O"
                              id="a5"
                              x3="1.939018"
                              y3="1.97946"
                              z3="-1.313723"/>
                        <atom elementType="N"
                              id="a6"
                              x3="2.974575"
                              y3="2.836613"
                              z3="-1.731077"/>
                        <atom elementType="O"
                              id="a7"
                              x3="2.747423"
                              y3="3.340849"
                              z3="-2.779119"/>
                        <atom elementType="O"
                              id="a8"
                              x3="3.924407"
                              y3="2.950236"
                              z3="-1.006065"/>
                        <atom elementType="C"
                              id="a9"
                              x3="1.78274"
                              y3="2.278703"
                              z3="1.107072"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.157366"
                              y3="1.352655"
                              z3="-0.044099"/>
                        <atom elementType="O"
                              id="a11"
                              x3="0.418655"
                              y3="2.704119"
                              z3="1.054005"/>
                        <atom elementType="N"
                              id="a12"
                              x3="0.187463"
                              y3="3.912186"
                              z3="0.356143"/>
                        <atom elementType="O"
                              id="a13"
                              x3="-0.969368"
                              y3="4.161633"
                              z3="0.274339"/>
                        <atom elementType="O"
                              id="a14"
                              x3="1.141646"
                              y3="4.520264"
                              z3="-0.033627"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.404816"
                              y3="0.019761"
                              z3="-0.05735"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-0.114556"
                              y3="0.051598"
                              z3="-0.190369"/>
                        <atom elementType="O"
                              id="a17"
                              x3="-0.581047"
                              y3="0.838362"
                              z3="-1.286479"/>
                        <atom elementType="N"
                              id="a18"
                              x3="-0.730039"
                              y3="0.146276"
                              z3="-2.499424"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-1.05334"
                              y3="0.862231"
                              z3="-3.38974"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-0.539922"
                              y3="-1.038615"
                              z3="-2.495798"/>
                        <atom elementType="H"
                              id="a21"
                              x3="1.867596"
                              y3="1.747262"
                              z3="2.056335"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.446457"
                              y3="3.139359"
                              z3="1.123815"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-0.501839"
                              y3="-0.961576"
                              z3="-0.255628"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-0.542033"
                              y3="0.539961"
                              z3="0.682821"/>
                        <atom elementType="H"
                              id="a25"
                              x3="3.217412"
                              y3="1.11593"
                              z3="0.057626"/>
                        <atom elementType="H"
                              id="a26"
                              x3="1.628407"
                              y3="-0.478551"
                              z3="0.889184"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a21" order="S"/>
                        <bond atomRefs2="a9 a22" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a10 a25" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a26" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a24" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                     </bondArray>
                     <formula concise="C4H6N4O12">
                        <atomArray count="4 6 4 12" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">296.0623999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C4H6N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,16,10,15,12,18,6,2,13,14,19,20,7,8,3,4,11,17,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)/CRV:9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1/rA:26ONO1O1ONO1O1CCONO1O1CCONO1O1HHHHHH/rB:s1;s2;s2;;s5;s6;s6;;s5s9;s9;s11;s12;s12;s1s10;s15;s16;s17;s18;s18;s9;s9;s16;s16;s10;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="O"
                              id="a1"
                              x3="2.031651"
                              y3="-0.707347"
                              z3="-1.129316"/>
                        <atom elementType="N"
                              id="a2"
                              x3="1.914064"
                              y3="-2.101852"
                              z3="-1.045374"/>
                        <atom elementType="O"
                              id="a3"
                              x3="1.393598"
                              y3="-2.55407"
                              z3="-0.061626"/>
                        <atom elementType="O"
                              id="a4"
                              x3="2.376525"
                              y3="-2.655519"
                              z3="-1.986575"/>
                        <atom elementType="O"
                              id="a5"
                              x3="1.943223"
                              y3="1.979411"
                              z3="-1.316496"/>
                        <atom elementType="N"
                              id="a6"
                              x3="2.974723"
                              y3="2.844274"
                              z3="-1.726627"/>
                        <atom elementType="O"
                              id="a7"
                              x3="2.748063"
                              y3="3.352004"
                              z3="-2.773136"/>
                        <atom elementType="O"
                              id="a8"
                              x3="3.922316"
                              y3="2.959122"
                              z3="-0.998804"/>
                        <atom elementType="C"
                              id="a9"
                              x3="1.788347"
                              y3="2.278933"
                              z3="1.105316"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.159781"
                              y3="1.352457"
                              z3="-0.046627"/>
                        <atom elementType="O"
                              id="a11"
                              x3="0.423558"
                              y3="2.703094"
                              z3="1.058535"/>
                        <atom elementType="N"
                              id="a12"
                              x3="0.186526"
                              y3="3.910031"
                              z3="0.361617"/>
                        <atom elementType="O"
                              id="a13"
                              x3="-0.971278"
                              y3="4.157189"
                              z3="0.285464"/>
                        <atom elementType="O"
                              id="a14"
                              x3="1.137374"
                              y3="4.520547"
                              z3="-0.032425"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.403908"
                              y3="0.021222"
                              z3="-0.059381"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-0.115301"
                              y3="0.055877"
                              z3="-0.193676"/>
                        <atom elementType="O"
                              id="a17"
                              x3="-0.578815"
                              y3="0.836397"
                              z3="-1.295661"/>
                        <atom elementType="N"
                              id="a18"
                              x3="-0.729304"
                              y3="0.136656"
                              z3="-2.50364"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-1.049343"
                              y3="0.847512"
                              z3="-3.399279"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-0.543364"
                              y3="-1.04888"
                              z3="-2.49197"/>
                        <atom elementType="H"
                              id="a21"
                              x3="1.877018"
                              y3="1.747201"
                              z3="2.054007"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.451545"
                              y3="3.140022"
                              z3="1.119539"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-0.504815"
                              y3="-0.956801"
                              z3="-0.252922"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-0.542368"
                              y3="0.550754"
                              z3="0.675943"/>
                        <atom elementType="H"
                              id="a25"
                              x3="3.219199"
                              y3="1.113137"
                              z3="0.05544"/>
                        <atom elementType="H"
                              id="a26"
                              x3="1.625901"
                              y3="-0.475923"
                              z3="0.888072"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a21" order="S"/>
                        <bond atomRefs2="a9 a22" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a10 a25" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a26" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a24" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                     </bondArray>
                     <formula concise="C4H6N4O12">
                        <atomArray count="4 6 4 12" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">296.0623999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C4H6N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,16,10,15,12,18,6,2,13,14,19,20,7,8,3,4,11,17,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)/CRV:9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1/rA:26ONO1O1ONO1O1CCONO1O1CCONO1O1HHHHHH/rB:s1;s2;s2;;s5;s6;s6;;s5s9;s9;s11;s12;s12;s1s10;s15;s16;s17;s18;s18;s9;s9;s16;s16;s10;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="O"
                              id="a1"
                              x3="2.02993"
                              y3="-0.705892"
                              z3="-1.130418"/>
                        <atom elementType="N"
                              id="a2"
                              x3="1.91225"
                              y3="-2.100415"
                              z3="-1.046584"/>
                        <atom elementType="O"
                              id="a3"
                              x3="1.391263"
                              y3="-2.552737"
                              z3="-0.063211"/>
                        <atom elementType="O"
                              id="a4"
                              x3="2.375421"
                              y3="-2.653986"
                              z3="-1.987479"/>
                        <atom elementType="O"
                              id="a5"
                              x3="1.940923"
                              y3="1.982798"
                              z3="-1.315679"/>
                        <atom elementType="N"
                              id="a6"
                              x3="2.97245"
                              y3="2.847531"
                              z3="-1.72565"/>
                        <atom elementType="O"
                              id="a7"
                              x3="2.744416"
                              y3="3.358202"
                              z3="-2.770419"/>
                        <atom elementType="O"
                              id="a8"
                              x3="3.921625"
                              y3="2.959545"
                              z3="-0.999417"/>
                        <atom elementType="C"
                              id="a9"
                              x3="1.790061"
                              y3="2.278577"
                              z3="1.106964"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.158752"
                              y3="1.353578"
                              z3="-0.047186"/>
                        <atom elementType="O"
                              id="a11"
                              x3="0.426214"
                              y3="2.705983"
                              z3="1.062454"/>
                        <atom elementType="N"
                              id="a12"
                              x3="0.19081"
                              y3="3.914124"
                              z3="0.367779"/>
                        <atom elementType="O"
                              id="a13"
                              x3="-0.966622"
                              y3="4.163573"
                              z3="0.292899"/>
                        <atom elementType="O"
                              id="a14"
                              x3="1.142403"
                              y3="4.523841"
                              z3="-0.025762"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.402175"
                              y3="0.022865"
                              z3="-0.060679"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-0.116872"
                              y3="0.05818"
                              z3="-0.196347"/>
                        <atom elementType="O"
                              id="a17"
                              x3="-0.578348"
                              y3="0.831656"
                              z3="-1.304203"/>
                        <atom elementType="N"
                              id="a18"
                              x3="-0.727819"
                              y3="0.124147"
                              z3="-2.507565"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-1.046063"
                              y3="0.829169"
                              z3="-3.40843"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-0.543443"
                              y3="-1.061579"
                              z3="-2.487733"/>
                        <atom elementType="H"
                              id="a21"
                              x3="1.8779"
                              y3="1.744373"
                              z3="2.05429"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.45529"
                              y3="3.13809"
                              z3="1.122667"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-0.507228"
                              y3="-0.954521"
                              z3="-0.249383"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-0.544294"
                              y3="0.559313"
                              z3="0.669488"/>
                        <atom elementType="H"
                              id="a25"
                              x3="3.218118"
                              y3="1.113367"
                              z3="0.053079"/>
                        <atom elementType="H"
                              id="a26"
                              x3="1.623423"
                              y3="-0.474335"
                              z3="0.886919"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a21" order="S"/>
                        <bond atomRefs2="a9 a22" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a10 a25" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a26" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a24" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                     </bondArray>
                     <formula concise="C4H6N4O12">
                        <atomArray count="4 6 4 12" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">296.0623999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C4H6N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,16,10,15,12,18,6,2,13,14,19,20,7,8,3,4,11,17,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)/CRV:9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1/rA:26ONO1O1ONO1O1CCONO1O1CCONO1O1HHHHHH/rB:s1;s2;s2;;s5;s6;s6;;s5s9;s9;s11;s12;s12;s1s10;s15;s16;s17;s18;s18;s9;s9;s16;s16;s10;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="O"
                              id="a1"
                              x3="2.02647"
                              y3="-0.702644"
                              z3="-1.134487"/>
                        <atom elementType="N"
                              id="a2"
                              x3="1.912312"
                              y3="-2.097614"
                              z3="-1.048437"/>
                        <atom elementType="O"
                              id="a3"
                              x3="1.392523"
                              y3="-2.549626"
                              z3="-0.064394"/>
                        <atom elementType="O"
                              id="a4"
                              x3="2.376789"
                              y3="-2.651256"
                              z3="-1.988597"/>
                        <atom elementType="O"
                              id="a5"
                              x3="1.938395"
                              y3="1.98998"
                              z3="-1.313641"/>
                        <atom elementType="N"
                              id="a6"
                              x3="2.970756"
                              y3="2.854659"
                              z3="-1.721998"/>
                        <atom elementType="O"
                              id="a7"
                              x3="2.741135"
                              y3="3.370947"
                              z3="-2.763639"/>
                        <atom elementType="O"
                              id="a8"
                              x3="3.921996"
                              y3="2.961137"
                              z3="-0.997662"/>
                        <atom elementType="C"
                              id="a9"
                              x3="1.791863"
                              y3="2.27709"
                              z3="1.109959"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.157428"
                              y3="1.355567"
                              z3="-0.048038"/>
                        <atom elementType="O"
                              id="a11"
                              x3="0.429766"
                              y3="2.710355"
                              z3="1.065995"/>
                        <atom elementType="N"
                              id="a12"
                              x3="0.200329"
                              y3="3.923355"
                              z3="0.378295"/>
                        <atom elementType="O"
                              id="a13"
                              x3="-0.955942"
                              y3="4.178432"
                              z3="0.303845"/>
                        <atom elementType="O"
                              id="a14"
                              x3="1.154901"
                              y3="4.531018"
                              z3="-0.011235"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.399215"
                              y3="0.025993"
                              z3="-0.064479"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-0.119483"
                              y3="0.062475"
                              z3="-0.202553"/>
                        <atom elementType="O"
                              id="a17"
                              x3="-0.576722"
                              y3="0.822806"
                              z3="-1.321246"/>
                        <atom elementType="N"
                              id="a18"
                              x3="-0.731698"
                              y3="0.099173"
                              z3="-2.514135"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-1.049114"
                              y3="0.792721"
                              z3="-3.424141"/>
                        <atom elementType="O"
                              id="a20"
                              x3="-0.551755"
                              y3="-1.08693"
                              z3="-2.478352"/>
                        <atom elementType="H"
                              id="a21"
                              x3="1.876679"
                              y3="1.738622"
                              z3="2.055107"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.460479"
                              y3="3.133902"
                              z3="1.129713"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-0.511011"
                              y3="-0.950314"
                              z3="-0.244556"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-0.54786"
                              y3="0.574588"
                              z3="0.65637"/>
                        <atom elementType="H"
                              id="a25"
                              x3="3.216606"
                              y3="1.113498"
                              z3="0.049831"/>
                        <atom elementType="H"
                              id="a26"
                              x3="1.61868"
                              y3="-0.472486"
                              z3="0.882871"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a21" order="S"/>
                        <bond atomRefs2="a9 a22" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a10 a25" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a26" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a24" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                     </bondArray>
                     <formula concise="C4H6N4O12">
                        <atomArray count="4 6 4 12" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">296.0623999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C4H6N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,16,10,15,12,18,6,2,13,14,19,20,7,8,3,4,11,17,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)/CRV:9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1/rA:26ONO1O1ONO1O1CCONO1O1CCONO1O1HHHHHH/rB:s1;s2;s2;;s5;s6;s6;;s5s9;s9;s11;s12;s12;s1s10;s15;s16;s17;s18;s18;s9;s9;s16;s16;s10;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1277.960035787623</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1277.963108244017</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1277.963373476840</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1277.963403405176</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1277.963407761003</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1277.963409100370</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1277.963408393905</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">O N O O O N O O C C O N O O C C O N O O H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">0.208000 -0.144744 0.001921 0.030830 0.205994 -0.145339 0.035854 0.000009 -0.078701 -0.168322 0.194719 -0.145386 0.030944 -0.000383 -0.171053 -0.091199 0.201619 -0.145936 0.027299 -0.007896 0.032090 0.017371 0.013357 0.029711 0.031777 0.037464</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">O N O O O N O O C C O N O O C C O N O O H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">8.1431 6.4848 8.2984 8.2476 8.1560 6.4901 8.2425 8.2960 6.1253 5.9369 8.1651 6.4737 8.2497 8.3029 6.0059 6.1046 8.1424 6.4835 8.2496 8.3076 0.8657 0.8206 0.8234 0.8661 0.8534 0.8650</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">8.0000 7.0000 8.0000 8.0000 8.0000 7.0000 8.0000 8.0000 6.0000 6.0000 8.0000 7.0000 8.0000 8.0000 6.0000 6.0000 8.0000 7.0000 8.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">-0.1431 0.5152 -0.2984 -0.2476 -0.1560 0.5099 -0.2425 -0.2960 -0.1253 0.0631 -0.1651 0.5263 -0.2497 -0.3029 -0.0059 -0.1046 -0.1424 0.5165 -0.2496 -0.3076 0.1343 0.1794 0.1766 0.1339 0.1466 0.1350</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">2.0826 4.5345 1.9939 2.0684 2.0762 4.5543 2.0770 2.0010 3.9122 3.8830 2.0337 4.5337 2.0735 1.9953 4.0354 3.9105 2.0576 4.5411 2.0721 1.9887 0.9974 0.9985 1.0004 1.0087 1.0161 1.0080</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">2.0826 4.5345 1.9939 2.0684 2.0762 4.5543 2.0770 2.0010 3.9122 3.8830 2.0337 4.5337 2.0735 1.9953 4.0354 3.9105 2.0576 4.5411 2.0721 1.9887 0.9974 0.9985 1.0004 1.0087 1.0161 1.0080</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">-0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 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="29">1.0045 0.9421 1.6704 1.8122 0.1846 0.9997 0.9440 1.8224 1.6827 0.1837 0.9211 0.8803 0.9853 0.9724 0.9264 0.9846 1.0016 1.8160 1.6781 0.1830 0.9702 0.9946 0.8979 0.9791 0.9668 1.0125 1.8203 1.6748 0.1813</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="29">0 1 0 14 1 2 1 3 2 3 4 5 4 9 5 6 5 7 6 7 8 9 8 10 8 20 8 21 9 14 9 24 10 11 11 12 11 13 12 13 14 15 14 25 15 16 15 22 15 23 16 17 17 18 17 19 18 19</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">O N O O O N O O C C O N O O C C O N O O H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">-0.143065 0.515153 -0.298421 -0.247633 -0.155957 0.509912 -0.242540 -0.295997 -0.125282 0.063058 -0.165091 0.526288 -0.249723 -0.302919 -0.005934 -0.104553 -0.142395 0.516516 -0.249644 -0.307614 0.134261 0.179440 0.176550 0.133907 0.146650 0.135034</array>
                  </module>
               </module>
               <module cmlx:templateRef="irspectrum">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="72">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</array>
                  <array dataType="xsd:double" dictRef="cc:frequency" size="72">28.94 39.23 48.11 57.96 63.70 76.73 80.36 90.47 98.82 103.26 127.27 162.01 182.47 219.27 250.43 263.48 276.71 284.73 403.68 411.85 476.92 539.50 574.72 591.84 621.16 682.52 701.35 717.98 725.05 760.70 804.74 805.79 806.44 807.22 848.54 867.89 909.51 914.94 942.44 950.20 973.76 991.80 1020.51 1053.54 1067.97 1108.23 1124.25 1195.21 1295.59 1302.51 1330.85 1344.36 1353.84 1366.41 1386.25 1394.88 1409.59 1423.10 1431.00 1438.83 1477.86 1487.38 1746.63 1750.14 1758.18 1761.29 3125.21 3131.48 3155.08 3160.96 3208.64 3213.74</array>
                  <array dataType="xsd:double" dictRef="o:t2" size="72">0.000298 0.000227 0.002168 0.000972 0.000702 0.000057 0.000502 0.000159 0.000036 0.000307 0.000363 0.000045 0.000559 0.000307 0.000308 0.000596 0.000188 0.000115 0.000995 0.000743 0.000464 0.001871 0.000739 0.000028 0.000024 0.001278 0.001286 0.000784 0.000902 0.000848 0.001031 0.000821 0.000756 0.001511 0.001840 0.000338 0.008956 0.002467 0.008083 0.003813 0.037571 0.010459 0.006574 0.000670 0.003585 0.004614 0.003378 0.000654 0.000318 0.000182 0.006305 0.003694 0.005540 0.012946 0.007456 0.000269 0.008257 0.000714 0.000628 0.001174 0.001827 0.001990 0.008221 0.011276 0.013652 0.027165 0.000158 0.000068 0.000111 0.000110 0.000008 0.000004</array>
                  <matrix cols="3"
                          dataType="xsd:double"
                          dictRef="cc:displacement"
                          rows="72">0.016698 -0.002834 0.003366 -0.011601 0.001534 -0.009478 0.036313 0.016080 -0.024314 -0.004249 -0.014389 -0.027334 -0.004769 -0.026039 0.001013 -0.007238 0.002152 -0.000109 -0.004655 -0.019389 -0.010238 0.001393 0.000884 -0.012509 0.004028 0.001614 0.004094 -0.015820 0.003211 0.006811 0.006270 0.000137 0.018001 0.000361 -0.003771 -0.005534 -0.014532 0.013125 0.013253 -0.003662 0.001163 -0.017089 -0.012993 0.008613 0.008037 -0.014187 0.014850 -0.013182 -0.012711 0.003256 -0.003925 -0.000035 0.002242 -0.010483 0.010716 0.028252 0.009081 -0.019507 -0.011456 -0.015206 -0.021163 -0.004001 0.000579 0.019497 -0.013325 -0.036240 -0.021834 0.014001 -0.008154 0.003250 0.004066 -0.001070 -0.003773 -0.002278 -0.002080 0.013513 -0.011385 0.031083 0.002621 -0.032137 -0.015707 0.015158 0.022714 -0.006199 0.022458 0.019729 -0.002959 0.000645 -0.022845 -0.018059 -0.008851 0.018327 0.024838 -0.006179 0.015924 0.023006 0.020165 -0.014879 0.011313 -0.038401 -0.000796 0.005974 -0.036328 -0.022553 0.003381 -0.005180 0.007272 0.016059 0.006688 -0.093898 -0.009723 0.023559 0.016518 0.040485 0.082015 -0.013886 0.034120 0.047424 0.025640 -0.030103 -0.015148 -0.192958 0.010439 0.025935 0.000399 -0.098923 0.072160 -0.035676 0.009690 0.005802 -0.020677 0.014453 0.017065 -0.005440 0.057132 -0.024183 0.059336 0.022541 -0.018091 0.016652 -0.052668 0.017313 0.018752 -0.001529 0.008070 -0.005501 0.014934 0.000718 0.002684 -0.013197 0.005651 -0.078690 0.009024 -0.060500 0.000932 0.005749 0.041121 0.043335 0.044396 0.017535 0.109644 -0.024840 -0.007524 0.052566 0.068087 -0.014395 0.007738 -0.001433 0.030695 0.083587 -0.018105 0.016991 -0.019662 -0.006236 0.024257 0.000271 -0.006272 -0.013405 0.005569 -0.031030 0.018200 -0.020336 0.032894 0.011818 0.005024 -0.042719 0.045449 0.075028 -0.022947 0.095740 -0.042231 -0.018056 0.099602 -0.031931 -0.052072 0.055250 -0.053170 0.145896 0.002366 -0.011324 0.004917 0.003111 0.003694 0.006702 -0.001869 -0.003336 -0.009795 -0.002530 -0.005727 0.008389 -0.000184 -0.002578 0.001035 0.000623 -0.001780 -0.000871</matrix>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="704">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="704">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 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 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                     <array dataType="xsd:double"
                            dictRef="cc:energy"
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               </module>
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         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                     <array dataType="xsd:double" dictRef="cc:frequency" size="72">16.77 32.48 49.72 55.47 57.82 71.56 73.39 84.77 85.88 101.59 133.39 166.89 188.84 225.04 251.44 261.23 272.12 282.50 410.89 419.27 482.16 538.02 571.78 588.56 615.76 666.23 681.41 709.98 715.81 755.58 796.41 799.21 799.46 801.24 846.57 864.20 884.72 898.89 914.04 918.69 953.87 970.78 1037.85 1063.22 1085.80 1120.41 1142.54 1192.88 1303.16 1315.18 1338.62 1355.04 1360.37 1373.98 1387.73 1389.37 1419.05 1427.24 1438.99 1446.56 1485.25 1487.92 1785.07 1790.65 1797.11 1800.21 3106.32 3115.23 3129.20 3145.08 3188.77 3200.53</array>
                     <array dataType="xsd:double" dictRef="o:t2" size="72">0.000546 0.001119 0.001586 0.000252 0.000540 0.000341 0.000572 0.000173 0.000058 0.000343 0.000392 0.000060 0.000514 0.000185 0.000286 0.000445 0.000253 0.000105 0.001083 0.000539 0.000334 0.001273 0.000276 0.000126 0.000297 0.002537 0.002654 0.002918 0.000322 0.001438 0.001235 0.000519 0.000411 0.001887 0.002899 0.001338 0.019480 0.012192 0.004481 0.011537 0.023234 0.008604 0.002474 0.002107 0.001690 0.005456 0.003670 0.001278 0.000215 0.000333 0.005089 0.004673 0.002957 0.017535 0.003765 0.001063 0.005601 0.000224 0.000410 0.000668 0.002275 0.000951 0.005741 0.013049 0.020054 0.022391 0.000140 0.000108 0.000120 0.000096 0.000009 0.000008</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:displacement"
                             rows="72">-0.011687 0.017061 -0.010884 -0.013003 -0.016058 0.026308 0.027003 0.027926 -0.008759 -0.009338 0.000151 -0.012828 0.012196 -0.008814 -0.017702 -0.005936 0.015863 0.007369 0.009586 0.015893 0.015076 -0.003593 0.004676 0.011768 -0.005656 0.003160 -0.003948 -0.015603 -0.000393 0.009987 0.009183 0.000589 0.017538 0.005632 -0.005300 -0.000794 -0.010713 0.013176 0.015025 -0.002365 -0.000249 -0.013406 -0.013183 0.010041 0.003398 -0.011617 0.011727 -0.013118 -0.013051 0.004238 -0.008050 0.005138 0.000649 -0.008841 -0.013450 -0.026919 -0.013304 -0.016905 -0.006029 -0.014725 -0.017491 0.005342 -0.000122 0.012544 -0.004179 -0.033144 -0.015877 -0.004390 0.002086 0.006571 -0.007979 -0.004390 -0.010069 -0.012259 -0.006766 0.027406 -0.028472 0.031235 0.003742 -0.040618 -0.031472 -0.031976 -0.042471 0.009566 -0.017240 0.002681 0.004183 0.001385 -0.034273 -0.016181 -0.000548 0.015975 0.031302 -0.009525 0.006145 0.019768 0.010705 0.016784 0.003867 -0.041564 0.012282 0.002978 -0.046216 -0.027152 0.005120 0.017730 -0.008717 -0.030783 -0.035926 0.134672 -0.007263 0.076271 0.045846 0.065369 0.040603 -0.050260 -0.017506 -0.050141 -0.080098 0.051059 0.000088 0.150053 -0.026804 0.010384 -0.030901 -0.086843 0.047970 0.000538 -0.013127 -0.036028 0.014729 -0.024341 0.007229 -0.012095 0.038614 -0.034356 0.063450 0.015816 -0.015483 0.002680 -0.058509 0.014978 0.031889 -0.006098 0.001435 -0.005903 0.013352 -0.000400 0.007923 0.016428 0.007652 0.069772 -0.012722 0.068165 -0.004782 0.001889 0.021037 0.006532 0.049719 -0.028057 -0.129123 0.008693 -0.002588 0.025613 0.055701 -0.012656 0.022054 0.020413 0.023549 0.070278 -0.010380 0.014544 -0.002120 -0.002756 0.019774 0.002537 -0.003533 -0.009356 0.003730 -0.023802 0.013501 -0.015212 0.043143 0.022529 -0.005392 -0.020363 0.002279 0.068277 -0.032773 -0.059097 0.049562 0.084264 0.017315 0.056431 -0.128725 0.137612 -0.034918 0.047279 -0.000266 -0.011350 -0.003363 0.005872 -0.003268 0.007908 0.000294 0.007625 -0.007879 -0.000488 -0.001334 0.009705 0.000597 -0.002662 0.001234 0.000608 -0.002241 -0.001735</matrix>
                  </module>
               </property>
            </propertyList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.026715"
                        y3="-0.70254"
                        z3="-1.134129"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.912859"
                        y3="-2.097602"
                        z3="-1.048127"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.393173"
                        y3="-2.549725"
                        z3="-0.064085"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.377467"
                        y3="-2.651071"
                        z3="-1.988316"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.937046"
                        y3="1.990434"
                        z3="-1.312973"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.969779"
                        y3="2.854292"
                        z3="-1.722587"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.739369"
                        y3="3.370618"
                        z3="-2.764024"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.92182"
                        y3="2.96014"
                        z3="-0.999246"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.791682"
                        y3="2.276884"
                        z3="1.110522"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.156939"
                        y3="1.355616"
                        z3="-0.047732"/>
                  <atom elementType="O"
                        id="a11"
                        x3="0.429782"
                        y3="2.710671"
                        z3="1.066236"/>
                  <atom elementType="N"
                        id="a12"
                        x3="0.201194"
                        y3="3.9239"
                        z3="0.378208"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-0.954916"
                        y3="4.179337"
                        z3="0.302931"/>
                  <atom elementType="O"
                        id="a14"
                        x3="1.156287"
                        y3="4.531198"
                        z3="-0.010614"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.398934"
                        y3="0.025939"
                        z3="-0.064323"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.119784"
                        y3="0.062111"
                        z3="-0.202613"/>
                  <atom elementType="O"
                        id="a17"
                        x3="-0.577302"
                        y3="0.82267"
                        z3="-1.321017"/>
                  <atom elementType="N"
                        id="a18"
                        x3="-0.731161"
                        y3="0.099574"
                        z3="-2.514454"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-1.049112"
                        y3="0.793344"
                        z3="-3.424098"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-0.550066"
                        y3="-1.086371"
                        z3="-2.479272"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.876395"
                        y3="1.738418"
                        z3="2.055699"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.46055"
                        y3="3.133494"
                        z3="1.130361"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.511034"
                        y3="-0.950778"
                        z3="-0.244932"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.548345"
                        y3="0.573853"
                        z3="0.656462"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.216211"
                        y3="1.113645"
                        z3="0.049475"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.618248"
                        y3="-0.472604"
                        z3="0.883042"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
               </bondArray>
               <formula concise="C4H6N4O12">
                  <atomArray count="4 6 4 12" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.0623999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H6N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,16,10,15,12,18,6,2,13,14,19,20,7,8,3,4,11,17,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)/CRV:9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1/rA:26ONO1O1ONO1O1CCONO1O1CCONO1O1HHHHHH/rB:s1;s2;s2;;s5;s6;s6;;s5s9;s9;s11;s12;s12;s1s10;s15;s16;s17;s18;s18;s9;s9;s16;s16;s10;s15;/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">-1277.91147498</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1858.10711769</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3136.01859267</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5444.52671684</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2308.50812417</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2551.43904983</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1273.52757484</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00344233</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">76.999999663419</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">76.999999663419</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">153.999999326838</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-102.818594228854</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-6.826507519134</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-109.645101747988</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">302.11</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1277.77718945</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1277.77624524</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1277.77624524</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.06460342</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1277.84084866</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.11918712</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="704">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703</array>
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0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="704"
                            units="nonsi:electronvolt">-526.1789 -526.1704 -526.0931 -525.8669 -525.2224 -525.1588 -525.1548 -525.1095 -525.1073 -525.0499 -524.8783 -524.8154 -401.2252 -401.2051 -401.1290 -400.9084 -283.1438 -283.1062 -282.7407 -282.4280 -39.7803 -39.7602 -39.6775 -39.4525 -34.6165 -34.5589 -34.4919 -34.3297 -34.2048 -33.9880 -33.7123 -33.6365 -27.6398 -25.9029 -24.8152 -23.7835 -22.4899 -22.0416 -21.1020 -20.4418 -20.3718 -20.2933 -20.1918 -20.1027 -19.9414 -19.8507 -19.5728 -19.3298 -18.9219 -18.8190 -18.6120 -18.4613 -17.6936 -17.5514 -17.0491 -16.6635 -16.4766 -15.2113 -15.0882 -14.9529 -14.4158 -13.8785 -13.8489 -13.3264 -13.2702 -13.1793 -13.0006 -12.8408 -12.7994 -12.7158 -12.6205 -12.5346 -12.4735 -12.3364 -12.2716 -12.1765 -12.0419 0.0320 0.0824 0.2412 0.4059 1.9700 2.5831 2.8323 2.9766 3.4904 3.5854 3.9452 4.1142 4.2810 4.5143 4.9879 5.3043 5.5407 5.6474 6.0518 6.4684 6.6698 6.9131 7.5072 7.7753 7.9435 8.5295 8.7678 8.9523 9.2951 9.4535 9.5361 9.5453 9.7423 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41.2717 41.3668 41.5084 41.6184 42.0826 42.3622 42.4660 42.8138 42.9161 43.0168 43.2662 43.4609 43.7794 43.9668 44.0865 44.1741 44.6090 44.9293 45.3182 45.6018 45.6317 46.3266 46.8331 46.9466 47.1394 47.3028 47.9604 48.5002 48.9336 49.4280 49.5093 49.9377 50.1523 50.4654 50.8040 51.0360 51.5321 51.7766 52.1604 52.3782 52.7670 53.1898 53.3105 53.7349 53.7766 54.0523 54.1605 54.3334 54.8898 55.4370 55.9214 56.3401 57.0049 57.1700 57.5218 57.6300 57.7972 58.0697 58.3635 58.5952 58.8243 58.9476 59.4280 59.5966 59.7784 60.0024 60.1685 60.6735 60.8758 61.1413 61.2385 61.5420 61.9605 62.3602 62.6255 62.9564 63.0215 63.3121 63.3749 63.4608 63.5144 63.9828 64.4025 64.9781 65.1560 65.5703 66.4219 67.0302 67.7167 68.0630 68.3335 68.5698 68.9165 69.2918 69.4867 70.2707 70.7955 71.4998 71.5783 71.6711 71.7917 72.0363 72.3377 72.8448 73.2296 73.6153 73.8188 74.1949 74.5702 74.9478 75.3264 75.6539 75.7894 76.4911 76.7608 77.1149 77.2671 77.4498 77.7034 77.8067 77.9662 78.2362 78.3558 78.9741 78.9927 79.1629 79.6132 80.0695 80.7659 81.1410 81.2373 81.7270 81.9757 82.7233 82.9037 83.3376 83.7527 84.6134 84.7134 84.8618 85.4073 85.6455 86.1081 86.5436 86.6278 86.9204 87.2804 87.5457 87.6950 87.9939 88.2825 88.5046 88.6423 89.0343 89.2439 89.3930 89.6199 89.8336 90.6031 91.0675 91.1770 91.5317 91.7210 92.0438 92.4536 92.6561 92.8111 93.4691 94.3927 94.7663 95.0389 95.5905 95.9820 96.3328 96.7873 97.4322 97.8403 98.1122 98.6984 99.2085 99.2828 99.9232 100.1942 100.3215 101.3097 101.5625 102.3003 102.8976 103.0888 103.7755 104.0421 104.5681 104.7369 105.1288 105.3893 105.9051 106.2072 106.5809 106.8816 106.9504 107.2117 107.6204 108.2485 108.5622 108.7050 109.2412 109.5173 109.6561 109.9514 110.6620 111.1011 111.2410 111.8678 112.5475 112.6393 113.1352 113.5476 113.6763 114.2021 114.5774 114.6931 114.7917 115.0708 115.4546 115.7426 116.0283 116.1572 116.2816 116.5060 117.4448 118.2812 118.9863 119.3456 120.5359 120.8419 121.5191 121.6706 121.6845 122.3943 122.5319 122.6227 123.4254 123.9960 124.2336 124.6292 124.9465 125.2934 125.5636 125.9255 126.0266 126.1649 126.3360 126.5798 126.8461 127.0973 127.2448 127.5686 127.8828 128.6035 129.4639 130.0030 130.2270 130.3863 130.8716 131.1640 131.3704 132.1978 132.7313 132.9946 133.5123 133.7019 133.9148 134.0265 134.3402 134.5638 135.3374 136.2527 136.8859 137.3660 138.3231 138.3876 138.7220 138.9237 139.0786 139.3023 139.6336 139.7169 139.8994 140.0340 140.3880 140.7197 140.9066 141.0243 141.0906 141.2680 141.3863 141.5699 141.6144 141.9452 142.1422 142.4260 142.6811 142.7496 142.9576 143.1538 143.4210 143.8191 144.2836 144.5224 144.9287 145.1920 145.6467 145.9325 146.0756 146.6950 146.9269 147.1460 147.6975 147.8152 148.6549 148.7495 149.0110 149.1183 149.4407 149.9844 150.0261 150.6192 151.6779 151.8606 152.2922 152.4116 152.7392 152.9345 153.1563 153.5972 153.6540 154.0036 154.1818 154.2594 154.4077 154.6618 155.1772 156.5131 156.7768 157.2143 159.5373 160.7656 161.5076 162.1573 164.3243 164.5649 164.8293 165.3129 165.6448 165.8025 165.9035 165.9899 167.2233 167.7818 168.3025 169.3196 170.1345 170.4081 171.1885 171.4092 171.7136 171.7938 171.8414 172.1045 173.9126 174.1195 174.8771 174.9911 175.5133 175.6676 175.8257 175.9151 176.0855 176.2670 176.4113 176.5071 177.0776 177.3868 178.1611 178.6201 180.2096 180.2333 180.6391 180.7223 180.9463 181.1967 181.6641 182.1873 183.8515 184.0264 184.4840 185.3041 185.7951 185.8600 186.2830 186.5326 188.2085 188.4046 188.5931 188.9244 189.0782 189.3455 189.4746 189.7557 189.9163 189.9665 190.1072 190.1867 191.4187 191.6642 191.8570 191.9209 192.0316 192.1119 192.3012 192.6316 195.1021 195.2260 195.4360 195.7354 196.0633 196.1947 196.4578 196.7038 200.5011 200.6207 200.6960 200.8959 202.2123 202.8089 202.9693 203.8692 206.2219 206.5084 206.6746 207.0894 208.2762 208.5003 208.5798 208.6346 211.8329 212.2918 213.4089 213.7404 629.2517 631.2007 637.0799 637.8985 881.5739 881.6107 882.3849 883.0788 1199.2859 1199.4028 1199.9306 1200.6703 1201.2548 1201.3616 1201.5216 1201.8010 1204.9753 1207.3767 1209.2957 1210.6723</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">O N O O O N O O C C O N O O C C O N O O H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="26">-0.156343 0.519462 -0.298680 -0.239498 -0.161175 0.512904 -0.234855 -0.294247 -0.130194 0.065870 -0.183272 0.535557 -0.244535 -0.291040 0.017454 -0.113483 -0.155015 0.523348 -0.244247 -0.305192 0.131183 0.171635 0.170476 0.136983 0.140480 0.126423</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="26">O N O O O N O O C C O N O O C C O N O O H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="26">0.200612 -0.140887 0.000781 0.046129 0.202033 -0.138616 0.049800 0.003770 -0.098466 -0.185366 0.184117 -0.138618 0.042170 0.012880 -0.177220 -0.106643 0.197032 -0.140643 0.038490 -0.001833 0.031773 0.014358 0.010939 0.027201 0.032344 0.033862</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="26">O N O O O N O O C C O N O O C C O N O O H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="26">8.1563 6.4805 8.2987 8.2395 8.1612 6.4871 8.2349 8.2942 6.1302 5.9341 8.1833 6.4644 8.2445 8.2910 5.9825 6.1135 8.1550 6.4767 8.2442 8.3052 0.8688 0.8284 0.8295 0.8630 0.8595 0.8736</array>
                     <array dataType="xsd:double" dictRef="o:za" size="26">8.0000 7.0000 8.0000 8.0000 8.0000 7.0000 8.0000 8.0000 6.0000 6.0000 8.0000 7.0000 8.0000 8.0000 6.0000 6.0000 8.0000 7.0000 8.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="26">-0.1563 0.5195 -0.2987 -0.2395 -0.1612 0.5129 -0.2349 -0.2942 -0.1302 0.0659 -0.1833 0.5356 -0.2445 -0.2910 0.0175 -0.1135 -0.1550 0.5233 -0.2442 -0.3052 0.1312 0.1716 0.1705 0.1370 0.1405 0.1264</array>
                     <array dataType="xsd:double" dictRef="o:va" size="26">2.0726 4.5235 1.9947 2.0854 2.0718 4.5389 2.0936 2.0033 3.9345 3.8912 2.0249 4.5196 2.0887 2.0136 4.0169 3.9241 2.0477 4.5293 2.0868 1.9947 1.0011 1.0020 1.0011 1.0130 1.0196 1.0152</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="26">2.0726 4.5235 1.9947 2.0854 2.0718 4.5389 2.0936 2.0033 3.9345 3.8912 2.0249 4.5196 2.0887 2.0136 4.0169 3.9241 2.0477 4.5293 2.0868 1.9947 1.0011 1.0020 1.0011 1.0130 1.0196 1.0152</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="26">0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 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="29">0.9819 0.9543 1.6703 1.8255 0.1861 0.9790 0.9559 1.8352 1.6803 0.1864 0.9270 0.9019 0.9815 0.9790 0.9271 0.9838 0.9665 1.8261 1.6933 0.1874 0.9651 0.9955 0.9112 0.9815 0.9628 0.9888 1.8311 1.6768 0.1843</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="29">0 1 0 14 1 2 1 3 2 3 4 5 4 9 5 6 5 7 6 7 8 9 8 10 8 20 8 21 9 14 9 24 10 11 11 12 11 13 12 13 14 15 14 25 15 16 15 22 15 23 16 17 17 18 17 19 18 19</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.048472695</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1277.963408542684</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">1.31263 -0.81941 0.49322 -1.63164 1.26646 -0.36518 9.42863 -6.95362 2.47501</array>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="30">1141.89568 -1227.69485 .15463 -0.98575 -0.06630 2642.79865 -2740.08884 -0.92441 -0.16803 0.34239 914.75978 -996.58622 0.34 -0.00 0.93 57.55638 -55.81956 8 8 7 54.25526 -52.51906 6 3 2 443.01365 -443.80321 5 4 2</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.54996</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">6.48149</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">302.11</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1277.96340854</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.16458341</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01541160</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">-1277.78058098</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.01824414</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.16458341</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.18282756</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1277.78058098</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1277.77963678</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
