<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f 14s9p3d1f</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 5s5p3d1f</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="38">1 2 3 2 3 4 3 3 4 1 2 3 2 2 2 4 2 2 5 2 3 4 3 2 2 3 2 2 3 2 1 2 2 3 4 4 2 2</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.141349"
                        y3="3.097419"
                        z3="-1.867868"/>
                  <atom elementType="H"
                        id="a2"
                        x3="-0.666252"
                        y3="3.674557"
                        z3="-1.189529"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.592106"
                        y3="3.783539"
                        z3="-2.932045"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-0.019458"
                        y3="4.631158"
                        z3="-3.280687"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.927925"
                        y3="2.894486"
                        z3="-4.132691"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.052245"
                        y3="2.505248"
                        z3="-4.400048"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.092029"
                        y3="1.773812"
                        z3="-1.655322"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.729252"
                        y3="1.223035"
                        z3="-0.341919"/>
                  <atom elementType="O"
                        id="a9"
                        x3="0.430822"
                        y3="0.974577"
                        z3="-2.457028"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.0000"
                        y3="0.0000"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.763063"
                        y3="0.915898"
                        z3="-0.582386"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.749255"
                        y3="2.190065"
                        z3="0.861459"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.492248"
                        y3="-0.888657"
                        z3="-0.069261"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.998386"
                        y3="1.609004"
                        z3="1.76281"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.246456"
                        y3="2.641153"
                        z3="0.988872"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-0.152302"
                        y3="2.672557"
                        z3="-4.894738"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.126107"
                        y3="2.107854"
                        z3="-5.647587"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.547519"
                        y3="4.170238"
                        z3="-2.538131"/>
                  <atom elementType="S"
                        id="a19"
                        x3="-2.028265"
                        y3="3.506841"
                        z3="0.624708"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.515824"
                        y3="4.369701"
                        z3="1.535044"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.359165"
                        y3="0.0000"
                        z3="0.0000"/>
                  <atom elementType="O"
                        id="a22"
                        x3="1.996782"
                        y3="1.071214"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.054059"
                        y3="-1.342356"
                        z3="-0.144937"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.979744"
                        y3="-1.318109"
                        z3="0.453641"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.421303"
                        y3="-2.158635"
                        z3="0.242031"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.371522"
                        y3="-1.635419"
                        z3="-1.633063"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.452692"
                        y3="-1.538381"
                        z3="-2.237844"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.711516"
                        y3="-2.678824"
                        z3="-1.730556"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.479922"
                        y3="-0.780692"
                        z3="-2.267924"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.389404"
                        y3="-0.814608"
                        z3="-1.639068"/>
                  <atom elementType="N"
                        id="a31"
                        x3="3.101182"
                        y3="0.668424"
                        z3="-2.388747"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.111633"
                        y3="0.786977"
                        z3="-2.739691"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.051216"
                        y3="1.089636"
                        z3="-1.426902"/>
                  <atom elementType="C"
                        id="a34"
                        x3="3.885098"
                        y3="-1.342875"
                        z3="-3.640078"/>
                  <atom elementType="O"
                        id="a35"
                        x3="3.808211"
                        y3="-2.509229"
                        z3="-3.937732"/>
                  <atom elementType="O"
                        id="a36"
                        x3="4.376485"
                        y3="-0.363504"
                        z3="-4.43188"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.653954"
                        y3="-0.76139"
                        z3="-5.285885"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.723856"
                        y3="1.188657"
                        z3="-3.025622"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
               </bondArray>
               <formula concise="C10H18N3O6S">
                  <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">290.1885</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/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">1180</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">GSH-H_tt_131_OptFreq</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">162</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">883</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1902.6467354954 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-14 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-06 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.198e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.188 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">0.089 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.281 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">1180</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">GSH-H_tt_131_OptFreq</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">162</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">883</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1905.5788578637 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-14 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-06 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4.723e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.172 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">0.093 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.269 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.141349"
                                 y3="3.097419"
                                 z3="-1.867868">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-0.666252"
                                 y3="3.674557"
                                 z3="-1.189529">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.592106"
                                 y3="3.783539"
                                 z3="-2.932045">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="-0.019458"
                                 y3="4.631158"
                                 z3="-3.280687">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.927925"
                                 y3="2.894486"
                                 z3="-4.132691">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.052245"
                                 y3="2.505248"
                                 z3="-4.400048">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.092029"
                                 y3="1.773812"
                                 z3="-1.655322">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.729252"
                                 y3="1.223035"
                                 z3="-0.341919">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.430822"
                                 y3="0.974577"
                                 z3="-2.457028">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.0000"
                                 y3="0.0000"
                                 z3="0.0000">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.763063"
                                 y3="0.915898"
                                 z3="-0.582386">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.749255"
                                 y3="2.190065"
                                 z3="0.861459">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.492248"
                                 y3="-0.888657"
                                 z3="-0.069261">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.998386"
                                 y3="1.609004"
                                 z3="1.76281">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.246456"
                                 y3="2.641153"
                                 z3="0.988872">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.152302"
                                 y3="2.672557"
                                 z3="-4.894738">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.126107"
                                 y3="2.107854"
                                 z3="-5.647587">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.547519"
                                 y3="4.170238"
                                 z3="-2.538131">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a19"
                                 x3="-2.028265"
                                 y3="3.506841"
                                 z3="0.624708">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.515824"
                                 y3="4.369701"
                                 z3="1.535044">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.359165"
                                 y3="0.0000"
                                 z3="0.0000">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.996782"
                                 y3="1.071214"
                                 z3="0.0000">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.054059"
                                 y3="-1.342356"
                                 z3="-0.144937">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.979744"
                                 y3="-1.318109"
                                 z3="0.453641">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.421303"
                                 y3="-2.158635"
                                 z3="0.242031">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.371522"
                                 y3="-1.635419"
                                 z3="-1.633063">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.452692"
                                 y3="-1.538381"
                                 z3="-2.237844">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.711516"
                                 y3="-2.678824"
                                 z3="-1.730556">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.479922"
                                 y3="-0.780692"
                                 z3="-2.267924">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.389404"
                                 y3="-0.814608"
                                 z3="-1.639068">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a31"
                                 x3="3.101182"
                                 y3="0.668424"
                                 z3="-2.388747">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.111633"
                                 y3="0.786977"
                                 z3="-2.739691">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.051216"
                                 y3="1.089636"
                                 z3="-1.426902">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="3.885098"
                                 y3="-1.342875"
                                 z3="-3.640078">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a35"
                                 x3="3.808211"
                                 y3="-2.509229"
                                 z3="-3.937732">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.376485"
                                 y3="-0.363504"
                                 z3="-4.43188">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.653954"
                                 y3="-0.76139"
                                 z3="-5.285885">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.723856"
                                 y3="1.188657"
                                 z3="-3.025622">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a38" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                        </bondArray>
                        <formula concise="C10H18N3O6S">
                           <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">290.1885</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="7">wB97X-D3BJ Opt Freq def2-TZVPP def2/J RIJCOSX VeryTightSCF</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">PAL8 defgrid3 TightOpt</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">4096</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">MaxIter 300</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"># MaxStep 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Calc_Hess true</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">chelpg</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">grid 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">rmax 3.0</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.151105"
                              y3="3.105224"
                              z3="-1.862639"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-0.657703"
                              y3="3.674853"
                              z3="-1.196168"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.578666"
                              y3="3.792331"
                              z3="-2.919578"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.023674"
                              y3="4.634622"
                              z3="-3.261286"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.901573"
                              y3="2.916778"
                              z3="-4.122878"/>
                        <atom elementType="O"
                              id="a6"
                              x3="2.013443"
                              y3="2.530955"
                              z3="-4.390269"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.100965"
                              y3="1.789443"
                              z3="-1.653849"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.718462"
                              y3="1.23443"
                              z3="-0.344919"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.408122"
                              y3="1.003718"
                              z3="-2.452877"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.01442"
                              y3="0.019555"
                              z3="-0.013486"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.740302"
                              y3="0.927718"
                              z3="-0.585206"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.74794"
                              y3="2.188752"
                              z3="0.856522"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.46431"
                              y3="-0.859668"
                              z3="-0.098087"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.976928"
                              y3="1.59917"
                              z3="1.741898"/>
                        <atom elementType="H"
                              id="a15"
                              x3="0.228104"
                              y3="2.650763"
                              z3="0.984888"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.169384"
                              y3="2.698782"
                              z3="-4.882235"/>
                        <atom elementType="H"
                              id="a17"
                              x3="0.094811"
                              y3="2.147763"
                              z3="-5.630846"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.527207"
                              y3="4.168039"
                              z3="-2.533584"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-2.033838"
                              y3="3.4577"
                              z3="0.644465"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.556087"
                              y3="4.311886"
                              z3="1.555154"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.363355"
                              y3="0.01843"
                              z3="-0.014242"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.004115"
                              y3="1.069788"
                              z3="-0.001956"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.050223"
                              y3="-1.321296"
                              z3="-0.155209"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.963364"
                              y3="-1.300409"
                              z3="0.441573"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.417316"
                              y3="-2.122877"
                              z3="0.229004"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.368283"
                              y3="-1.624437"
                              z3="-1.632059"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.464631"
                              y3="-1.529474"
                              z3="-2.239336"/>
                        <atom elementType="H"
                              id="a28"
                              x3="2.693931"
                              y3="-2.66081"
                              z3="-1.713347"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.484121"
                              y3="-0.791168"
                              z3="-2.263337"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.377971"
                              y3="-0.822023"
                              z3="-1.633358"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.117521"
                              y3="0.64972"
                              z3="-2.414982"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.157405"
                              y3="0.766916"
                              z3="-2.780019"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.071205"
                              y3="1.081672"
                              z3="-1.479018"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.897165"
                              y3="-1.371556"
                              z3="-3.618387"/>
                        <atom elementType="O"
                              id="a35"
                              x3="3.815772"
                              y3="-2.528237"
                              z3="-3.899292"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.401658"
                              y3="-0.4184"
                              z3="-4.419533"/>
                        <atom elementType="H"
                              id="a37"
                              x3="4.680751"
                              y3="-0.823433"
                              z3="-5.251971"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.748807"
                              y3="1.148151"
                              z3="-3.040158"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.155613"
                              y3="3.108481"
                              z3="-1.861279"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-0.659553"
                              y3="3.678622"
                              z3="-1.192194"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.579442"
                              y3="3.796621"
                              z3="-2.913536"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.016016"
                              y3="4.646151"
                              z3="-3.249032"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.892958"
                              y3="2.926963"
                              z3="-4.123415"/>
                        <atom elementType="O"
                              id="a6"
                              x3="2.002811"
                              y3="2.539211"
                              z3="-4.397963"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.103106"
                              y3="1.792352"
                              z3="-1.653632"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.714603"
                              y3="1.237178"
                              z3="-0.343028"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.402939"
                              y3="1.007304"
                              z3="-2.456009"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.017709"
                              y3="0.022538"
                              z3="-0.011857"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.737216"
                              y3="0.931408"
                              z3="-0.581029"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.742388"
                              y3="2.19487"
                              z3="0.855054"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.457036"
                              y3="-0.856913"
                              z3="-0.117039"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.950205"
                              y3="1.604406"
                              z3="1.744975"/>
                        <atom elementType="H"
                              id="a15"
                              x3="0.2275"
                              y3="2.673021"
                              z3="0.970713"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.182297"
                              y3="2.71538"
                              z3="-4.878181"/>
                        <atom elementType="H"
                              id="a17"
                              x3="0.075702"
                              y3="2.168417"
                              z3="-5.632254"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.531805"
                              y3="4.161363"
                              z3="-2.526737"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-2.05151"
                              y3="3.440349"
                              z3="0.648956"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.601898"
                              y3="4.290719"
                              z3="1.577363"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.366838"
                              y3="0.021621"
                              z3="-0.01714"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.009582"
                              y3="1.072239"
                              z3="-0.003792"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.051803"
                              y3="-1.318866"
                              z3="-0.156103"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.966094"
                              y3="-1.297356"
                              z3="0.43857"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.418735"
                              y3="-2.118306"
                              z3="0.231913"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.365809"
                              y3="-1.62385"
                              z3="-1.632684"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.462669"
                              y3="-1.525064"
                              z3="-2.239955"/>
                        <atom elementType="H"
                              id="a28"
                              x3="2.685873"
                              y3="-2.661862"
                              z3="-1.713948"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.484809"
                              y3="-0.795066"
                              z3="-2.262922"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.374965"
                              y3="-0.819461"
                              z3="-1.627685"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.117755"
                              y3="0.644602"
                              z3="-2.427806"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.160964"
                              y3="0.761352"
                              z3="-2.803629"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.066871"
                              y3="1.083757"
                              z3="-1.494641"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.906105"
                              y3="-1.385981"
                              z3="-3.610724"/>
                        <atom elementType="O"
                              id="a35"
                              x3="3.822296"
                              y3="-2.544843"
                              z3="-3.883368"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.420196"
                              y3="-0.441214"
                              z3="-4.415582"/>
                        <atom elementType="H"
                              id="a37"
                              x3="4.704946"
                              y3="-0.854702"
                              z3="-5.242345"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.757509"
                              y3="1.137929"
                              z3="-3.048638"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.158683"
                              y3="3.113028"
                              z3="-1.858884"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-0.65969"
                              y3="3.684011"
                              z3="-1.188548"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.587268"
                              y3="3.798742"
                              z3="-2.904703"/>
                        <atom elementType="H"
                              id="a4"
                              x3="0.007235"
                              y3="4.663016"
                              z3="-3.229682"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.881176"
                              y3="2.936128"
                              z3="-4.12457"/>
                        <atom elementType="O"
                              id="a6"
                              x3="1.985515"
                              y3="2.543028"
                              z3="-4.4141"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.105307"
                              y3="1.79599"
                              z3="-1.652585"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.711503"
                              y3="1.241043"
                              z3="-0.339961"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.39881"
                              y3="1.012429"
                              z3="-2.457225"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.021738"
                              y3="0.027086"
                              z3="-0.009194"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.735093"
                              y3="0.934425"
                              z3="-0.573128"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.73674"
                              y3="2.205126"
                              z3="0.852787"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.450124"
                              y3="-0.852274"
                              z3="-0.129715"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.916432"
                              y3="1.617482"
                              z3="1.750716"/>
                        <atom elementType="H"
                              id="a15"
                              x3="0.224073"
                              y3="2.706096"
                              z3="0.948475"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.203983"
                              y3="2.736985"
                              z3="-4.868543"/>
                        <atom elementType="H"
                              id="a17"
                              x3="0.04194"
                              y3="2.195995"
                              z3="-5.631119"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.547577"
                              y3="4.141368"
                              z3="-2.516801"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-2.07783"
                              y3="3.416802"
                              z3="0.651085"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.672279"
                              y3="4.258361"
                              z3="1.607806"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.371075"
                              y3="0.026222"
                              z3="-0.020503"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.015447"
                              y3="1.07605"
                              z3="-0.010518"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.053093"
                              y3="-1.3157"
                              z3="-0.158016"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.969144"
                              y3="-1.294632"
                              z3="0.434125"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.419397"
                              y3="-2.11284"
                              z3="0.233909"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.362928"
                              y3="-1.622833"
                              z3="-1.634627"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.459846"
                              y3="-1.519091"
                              z3="-2.241436"/>
                        <atom elementType="H"
                              id="a28"
                              x3="2.677276"
                              y3="-2.662645"
                              z3="-1.716374"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.485719"
                              y3="-0.799218"
                              z3="-2.264302"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.370945"
                              y3="-0.81609"
                              z3="-1.621772"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.119676"
                              y3="0.639411"
                              z3="-2.444767"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.170078"
                              y3="0.755089"
                              z3="-2.836741"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.056744"
                              y3="1.085322"
                              z3="-1.514856"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.918257"
                              y3="-1.403143"
                              z3="-3.602757"/>
                        <atom elementType="O"
                              id="a35"
                              x3="3.832967"
                              y3="-2.564523"
                              z3="-3.864658"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.444087"
                              y3="-0.468075"
                              z3="-4.411469"/>
                        <atom elementType="H"
                              id="a37"
                              x3="4.738026"
                              y3="-0.892284"
                              z3="-5.229808"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.770866"
                              y3="1.127485"
                              z3="-3.058143"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.157954"
                              y3="3.11358"
                              z3="-1.858467"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-0.658939"
                              y3="3.685849"
                              z3="-1.189377"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.596225"
                              y3="3.795519"
                              z3="-2.900591"/>
                        <atom elementType="H"
                              id="a4"
                              x3="0.027854"
                              y3="4.669758"
                              z3="-3.219477"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.876356"
                              y3="2.936314"
                              z3="-4.126022"/>
                        <atom elementType="O"
                              id="a6"
                              x3="1.976559"
                              y3="2.539368"
                              z3="-4.425774"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.105562"
                              y3="1.796295"
                              z3="-1.651741"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.711665"
                              y3="1.241847"
                              z3="-0.339021"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.399376"
                              y3="1.013092"
                              z3="-2.455965"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.02294"
                              y3="0.028969"
                              z3="-0.007146"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.734931"
                              y3="0.933592"
                              z3="-0.571401"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.73809"
                              y3="2.208748"
                              z3="0.851481"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.449459"
                              y3="-0.850691"
                              z3="-0.123327"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.91168"
                              y3="1.623422"
                              z3="1.752091"/>
                        <atom elementType="H"
                              id="a15"
                              x3="0.220077"
                              y3="2.715809"
                              z3="0.942223"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.215746"
                              y3="2.744432"
                              z3="-4.861716"/>
                        <atom elementType="H"
                              id="a17"
                              x3="0.021955"
                              y3="2.205665"
                              z3="-5.628463"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.561746"
                              y3="4.122645"
                              z3="-2.512101"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-2.087164"
                              y3="3.411133"
                              z3="0.647854"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.697333"
                              y3="4.248815"
                              z3="1.614503"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.372203"
                              y3="0.028003"
                              z3="-0.021513"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.016631"
                              y3="1.07788"
                              z3="-0.015365"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.053613"
                              y3="-1.314221"
                              z3="-0.158804"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.969987"
                              y3="-1.293654"
                              z3="0.432893"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.419693"
                              y3="-2.111047"
                              z3="0.233411"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.3628"
                              y3="-1.621677"
                              z3="-1.63556"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.459606"
                              y3="-1.516749"
                              z3="-2.242022"/>
                        <atom elementType="H"
                              id="a28"
                              x3="2.676015"
                              y3="-2.661829"
                              z3="-1.717445"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.486552"
                              y3="-0.799488"
                              z3="-2.265472"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.370485"
                              y3="-0.81482"
                              z3="-1.621083"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.12129"
                              y3="0.638894"
                              z3="-2.449559"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.174853"
                              y3="0.754243"
                              z3="-2.848739"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.051291"
                              y3="1.084856"
                              z3="-1.519936"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.922108"
                              y3="-1.406446"
                              z3="-3.601578"/>
                        <atom elementType="O"
                              id="a35"
                              x3="3.837833"
                              y3="-2.568501"
                              z3="-3.86074"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.449739"
                              y3="-0.473164"
                              z3="-4.411174"/>
                        <atom elementType="H"
                              id="a37"
                              x3="4.746929"
                              y3="-0.899643"
                              z3="-5.227167"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.777049"
                              y3="1.126574"
                              z3="-3.058315"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.153673"
                              y3="3.112708"
                              z3="-1.858228"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-0.655359"
                              y3="3.688979"
                              z3="-1.193585"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.62082"
                              y3="3.783243"
                              z3="-2.892087"/>
                        <atom elementType="H"
                              id="a4"
                              x3="0.082521"
                              y3="4.681404"
                              z3="-3.196348"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.866297"
                              y3="2.932336"
                              z3="-4.130462"/>
                        <atom elementType="O"
                              id="a6"
                              x3="1.955755"
                              y3="2.525992"
                              z3="-4.455453"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.105538"
                              y3="1.795058"
                              z3="-1.649652"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.713775"
                              y3="1.242005"
                              z3="-0.337584"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.401621"
                              y3="1.011922"
                              z3="-2.45194"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.024493"
                              y3="0.032192"
                              z3="-0.001988"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.735557"
                              y3="0.929484"
                              z3="-0.570671"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.745574"
                              y3="2.21345"
                              z3="0.849069"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.449273"
                              y3="-0.848522"
                              z3="-0.103076"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.916408"
                              y3="1.63225"
                              z3="1.752846"/>
                        <atom elementType="H"
                              id="a15"
                              x3="0.209716"
                              y3="2.726617"
                              z3="0.937118"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.242782"
                              y3="2.757851"
                              z3="-4.84484"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.026008"
                              y3="2.223599"
                              z3="-5.620874"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.59857"
                              y3="4.071387"
                              z3="-2.503006"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-2.101914"
                              y3="3.406024"
                              z3="0.63664"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.735821"
                              y3="4.237437"
                              z3="1.617919"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.373371"
                              y3="0.031581"
                              z3="-0.023097"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.017175"
                              y3="1.082057"
                              z3="-0.025558"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.054858"
                              y3="-1.310568"
                              z3="-0.160187"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.971592"
                              y3="-1.290436"
                              z3="0.431034"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.421127"
                              y3="-2.107637"
                              z3="0.231869"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.363464"
                              y3="-1.61788"
                              z3="-1.637372"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.460062"
                              y3="-1.511477"
                              z3="-2.243247"/>
                        <atom elementType="H"
                              id="a28"
                              x3="2.675556"
                              y3="-2.658375"
                              z3="-1.719531"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.488565"
                              y3="-0.797517"
                              z3="-2.267534"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.370632"
                              y3="-0.810837"
                              z3="-1.620479"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.124452"
                              y3="0.640554"
                              z3="-2.456368"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.18487"
                              y3="0.75523"
                              z3="-2.870005"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.039658"
                              y3="1.084429"
                              z3="-1.526388"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.928561"
                              y3="-1.40807"
                              z3="-3.600546"/>
                        <atom elementType="O"
                              id="a35"
                              x3="3.847918"
                              y3="-2.571185"
                              z3="-3.855834"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.456187"
                              y3="-0.476109"
                              z3="-4.411623"/>
                        <atom elementType="H"
                              id="a37"
                              x3="4.757923"
                              y3="-0.904651"
                              z3="-5.224841"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.78916"
                              y3="1.128848"
                              z3="-3.054696"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.147987"
                              y3="3.111094"
                              z3="-1.857854"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-0.650013"
                              y3="3.690851"
                              z3="-1.196746"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.639594"
                              y3="3.77189"
                              z3="-2.88751"/>
                        <atom elementType="H"
                              id="a4"
                              x3="0.123457"
                              y3="4.686416"
                              z3="-3.181191"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.858873"
                              y3="2.926781"
                              z3="-4.134585"/>
                        <atom elementType="O"
                              id="a6"
                              x3="1.939842"
                              y3="2.5132"
                              z3="-4.477976"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.105127"
                              y3="1.793238"
                              z3="-1.648246"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.716334"
                              y3="1.240944"
                              z3="-0.337406"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.402735"
                              y3="1.009544"
                              z3="-2.449331"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.024363"
                              y3="0.033209"
                              z3="0.001166"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.736705"
                              y3="0.925657"
                              z3="-0.572858"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.75328"
                              y3="2.21349"
                              z3="0.848011"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.449532"
                              y3="-0.848345"
                              z3="-0.09114"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.930598"
                              y3="1.633566"
                              z3="1.751365"/>
                        <atom elementType="H"
                              id="a15"
                              x3="0.202594"
                              y3="2.724784"
                              z3="0.940946"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.262498"
                              y3="2.7650"
                              z3="-4.83257"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.061868"
                              y3="2.233538"
                              z3="-5.614815"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.625803"
                              y3="4.031769"
                              z3="-2.499711"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-2.106109"
                              y3="3.408408"
                              z3="0.626832"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.746257"
                              y3="4.237829"
                              z3="1.612069"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.373018"
                              y3="0.033444"
                              z3="-0.023413"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.015931"
                              y3="1.084579"
                              z3="-0.03008"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.055606"
                              y3="-1.308097"
                              z3="-0.160721"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.972352"
                              y3="-1.287586"
                              z3="0.430484"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.422576"
                              y3="-2.105976"
                              z3="0.230803"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.364496"
                              y3="-1.614527"
                              z3="-1.638214"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.461143"
                              y3="-1.50777"
                              z3="-2.244036"/>
                        <atom elementType="H"
                              id="a28"
                              x3="2.67671"
                              y3="-2.654966"
                              z3="-1.720726"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.490016"
                              y3="-0.79422"
                              z3="-2.267851"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.371229"
                              y3="-0.806712"
                              z3="-1.619607"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.125867"
                              y3="0.643687"
                              z3="-2.458054"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.19005"
                              y3="0.757855"
                              z3="-2.87964"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.033122"
                              y3="1.085484"
                              z3="-1.527529"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.932124"
                              y3="-1.405231"
                              z3="-3.59996"/>
                        <atom elementType="O"
                              id="a35"
                              x3="3.854589"
                              y3="-2.568793"
                              z3="-3.854001"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.457715"
                              y3="-0.472692"
                              z3="-4.411642"/>
                        <atom elementType="H"
                              id="a37"
                              x3="4.760433"
                              y3="-0.900878"
                              z3="-5.224651"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.795308"
                              y3="1.13291"
                              z3="-3.050214"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.140989"
                              y3="3.109666"
                              z3="-1.856909"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-0.642523"
                              y3="3.692287"
                              z3="-1.198029"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.65309"
                              y3="3.762712"
                              z3="-2.886108"/>
                        <atom elementType="H"
                              id="a4"
                              x3="0.151854"
                              y3="4.687835"
                              z3="-3.172227"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.852246"
                              y3="2.920947"
                              z3="-4.138743"/>
                        <atom elementType="O"
                              id="a6"
                              x3="1.926395"
                              y3="2.501252"
                              z3="-4.495607"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.104371"
                              y3="1.79161"
                              z3="-1.647499"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.718841"
                              y3="1.239466"
                              z3="-0.338245"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.40237"
                              y3="1.006964"
                              z3="-2.448423"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.022929"
                              y3="0.032655"
                              z3="0.002307"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.738071"
                              y3="0.922934"
                              z3="-0.576919"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.760003"
                              y3="2.210581"
                              z3="0.847899"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.45013"
                              y3="-0.84949"
                              z3="-0.088525"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.948937"
                              y3="1.629899"
                              z3="1.748442"/>
                        <atom elementType="H"
                              id="a15"
                              x3="0.198526"
                              y3="2.715089"
                              z3="0.950005"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.278295"
                              y3="2.768532"
                              z3="-4.823906"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.090558"
                              y3="2.238296"
                              z3="-5.610168"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.645434"
                              y3="4.003527"
                              z3="-2.501581"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-2.102787"
                              y3="3.415331"
                              z3="0.619041"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.738176"
                              y3="4.244856"
                              z3="1.602385"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.371554"
                              y3="0.033866"
                              z3="-0.022937"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.013685"
                              y3="1.085561"
                              z3="-0.029987"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.055633"
                              y3="-1.306857"
                              z3="-0.160739"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.972032"
                              y3="-1.285635"
                              z3="0.430966"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.42337"
                              y3="-2.105772"
                              z3="0.229869"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.365719"
                              y3="-1.611923"
                              z3="-1.638338"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.46274"
                              y3="-1.50553"
                              z3="-2.244713"/>
                        <atom elementType="H"
                              id="a28"
                              x3="2.678872"
                              y3="-2.652049"
                              z3="-1.72123"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.491152"
                              y3="-0.790458"
                              z3="-2.266635"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.371842"
                              y3="-0.802447"
                              z3="-1.617691"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.125961"
                              y3="0.647271"
                              z3="-2.456623"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.191586"
                              y3="0.760759"
                              z3="-2.881428"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.030236"
                              y3="1.087653"
                              z3="-1.525597"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.934726"
                              y3="-1.40025"
                              z3="-3.598829"/>
                        <atom elementType="O"
                              id="a35"
                              x3="3.859714"
                              y3="-2.563887"
                              z3="-3.853193"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.458076"
                              y3="-0.466261"
                              z3="-4.41025"/>
                        <atom elementType="H"
                              id="a37"
                              x3="4.760045"
                              y3="-0.892914"
                              z3="-5.224324"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.797135"
                              y3="1.137294"
                              z3="-3.046116"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.137739"
                              y3="3.109385"
                              z3="-1.856346"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-0.638249"
                              y3="3.692695"
                              z3="-1.197225"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.655236"
                              y3="3.760927"
                              z3="-2.887293"/>
                        <atom elementType="H"
                              id="a4"
                              x3="0.155285"
                              y3="4.687203"
                              z3="-3.171913"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.849565"
                              y3="2.919094"
                              z3="-4.140682"/>
                        <atom elementType="O"
                              id="a6"
                              x3="1.922016"
                              y3="2.497717"
                              z3="-4.500577"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.103846"
                              y3="1.791278"
                              z3="-1.647622"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.71958"
                              y3="1.238986"
                              z3="-0.339079"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.401187"
                              y3="1.005947"
                              z3="-2.449141"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.021467"
                              y3="0.031594"
                              z3="0.001396"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.73872"
                              y3="0.923209"
                              z3="-0.579155"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.761238"
                              y3="2.208274"
                              z3="0.848387"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.450696"
                              y3="-0.850519"
                              z3="-0.094602"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.956234"
                              y3="1.626297"
                              z3="1.746824"/>
                        <atom elementType="H"
                              id="a15"
                              x3="0.199184"
                              y3="2.708103"
                              z3="0.955344"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.283255"
                              y3="2.76845"
                              z3="-4.822484"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.099017"
                              y3="2.237706"
                              z3="-5.609241"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.649026"
                              y3="3.999649"
                              z3="-2.50523"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-2.097543"
                              y3="3.419936"
                              z3="0.61796"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.726367"
                              y3="4.249753"
                              z3="1.598571"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.370226"
                              y3="0.033148"
                              z3="-0.022481"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.012254"
                              y3="1.084914"
                              z3="-0.027275"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.054915"
                              y3="-1.307227"
                              z3="-0.160573"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.970864"
                              y3="-1.28569"
                              z3="0.431805"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.422786"
                              y3="-2.106571"
                              z3="0.229351"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.366257"
                              y3="-1.611533"
                              z3="-1.63801"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.463705"
                              y3="-1.505778"
                              z3="-2.245117"/>
                        <atom elementType="H"
                              id="a28"
                              x3="2.680303"
                              y3="-2.65138"
                              z3="-1.720962"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.49141"
                              y3="-0.788901"
                              z3="-2.2652"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.371796"
                              y3="-0.800338"
                              z3="-1.61585"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.125004"
                              y3="0.648612"
                              z3="-2.454983"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.189662"
                              y3="0.761387"
                              z3="-2.878161"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.030996"
                              y3="1.089355"
                              z3="-1.524033"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.935996"
                              y3="-1.397738"
                              z3="-3.597505"/>
                        <atom elementType="O"
                              id="a35"
                              x3="3.861558"
                              y3="-2.56126"
                              z3="-3.852591"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.459248"
                              y3="-0.463055"
                              z3="-4.408185"/>
                        <atom elementType="H"
                              id="a37"
                              x3="4.76074"
                              y3="-0.888855"
                              z3="-5.222892"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.79504"
                              y3="1.138596"
                              z3="-3.045835"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.137071"
                              y3="3.109483"
                              z3="-1.856359"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-0.636796"
                              y3="3.692931"
                              z3="-1.19672"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.655059"
                              y3="3.760944"
                              z3="-2.888013"/>
                        <atom elementType="H"
                              id="a4"
                              x3="0.154541"
                              y3="4.686975"
                              z3="-3.172459"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.84849"
                              y3="2.918877"
                              z3="-4.141396"/>
                        <atom elementType="O"
                              id="a6"
                              x3="1.920678"
                              y3="2.497444"
                              z3="-4.501994"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.103705"
                              y3="1.79141"
                              z3="-1.647723"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.719601"
                              y3="1.239189"
                              z3="-0.339279"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.400582"
                              y3="1.00576"
                              z3="-2.449488"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.020666"
                              y3="0.031173"
                              z3="0.000697"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.738994"
                              y3="0.924257"
                              z3="-0.579401"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.760501"
                              y3="2.207898"
                              z3="0.84867"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.451207"
                              y3="-0.850722"
                              z3="-0.098901"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.956232"
                              y3="1.625502"
                              z3="1.74668"/>
                        <atom elementType="H"
                              id="a15"
                              x3="0.200412"
                              y3="2.706656"
                              z3="0.956131"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.284876"
                              y3="2.768131"
                              z3="-4.822293"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.101373"
                              y3="2.237077"
                              z3="-5.609024"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.649086"
                              y3="4.000113"
                              z3="-2.506865"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-2.095469"
                              y3="3.421179"
                              z3="0.618912"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.722651"
                              y3="4.250517"
                              z3="1.599305"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.369517"
                              y3="0.032634"
                              z3="-0.022458"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.011715"
                              y3="1.084282"
                              z3="-0.025941"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.054157"
                              y3="-1.307736"
                              z3="-0.160718"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.969789"
                              y3="-1.286348"
                              z3="0.432155"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.421801"
                              y3="-2.107138"
                              z3="0.228717"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.366324"
                              y3="-1.611692"
                              z3="-1.638009"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.464043"
                              y3="-1.506328"
                              z3="-2.245598"/>
                        <atom elementType="H"
                              id="a28"
                              x3="2.680858"
                              y3="-2.651395"
                              z3="-1.72092"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.491355"
                              y3="-0.788461"
                              z3="-2.264591"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.371387"
                              y3="-0.799231"
                              z3="-1.614753"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.124182"
                              y3="0.648838"
                              z3="-2.454846"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.18801"
                              y3="0.761009"
                              z3="-2.876539"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.031545"
                              y3="1.090307"
                              z3="-1.524184"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.93706"
                              y3="-1.397201"
                              z3="-3.596575"/>
                        <atom elementType="O"
                              id="a35"
                              x3="3.862661"
                              y3="-2.560687"
                              z3="-3.851861"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.461247"
                              y3="-0.462518"
                              z3="-4.406662"/>
                        <atom elementType="H"
                              id="a37"
                              x3="4.763354"
                              y3="-0.88829"
                              z3="-5.22117"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.793197"
                              y3="1.138531"
                              z3="-3.04713"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.330822803451</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.336185032218</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.336319596167</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.336388009337</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.336401810392</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.336420809849</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.336429109584</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.336435048822</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.336437675921</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.336438264108</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="38">N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="38">0.333884 -0.056419 -0.026070 0.044379 -0.430054 0.073090 -0.342875 -0.118989 0.084602 0.340567 0.046800 -0.212727 -0.003151 0.014003 0.011850 0.368503 -0.059791 0.036561 0.500266 -0.127770 -0.342419 0.078338 -0.006633 0.043895 0.039684 -0.001391 0.038030 0.049733 -0.056188 0.052242 0.577325 -0.013595 -0.001994 -0.410538 0.147882 0.345371 -0.051601 0.035199</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="38">7.1509 0.8220 6.1034 0.8556 5.6662 8.3698 5.7172 5.9317 8.4789 7.1758 0.8613 6.1986 0.8092 0.8683 0.8466 8.2397 0.7563 0.8659 16.1392 0.8709 5.7501 8.4367 6.1692 0.8760 0.8808 6.1877 0.8793 0.8509 5.9968 0.8590 7.0690 0.7678 0.7742 5.7207 8.2634 8.2849 0.7417 0.7644</array>
                     <array dataType="xsd:double" dictRef="o:za" size="38">7.0000 1.0000 6.0000 1.0000 6.0000 8.0000 6.0000 6.0000 8.0000 7.0000 1.0000 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 16.0000 1.0000 6.0000 8.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 7.0000 1.0000 1.0000 6.0000 8.0000 8.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="38">-0.1509 0.1780 -0.1034 0.1444 0.3338 -0.3698 0.2828 0.0683 -0.4789 -0.1758 0.1387 -0.1986 0.1908 0.1317 0.1534 -0.2397 0.2437 0.1341 -0.1392 0.1291 0.2499 -0.4367 -0.1692 0.1240 0.1192 -0.1877 0.1207 0.1491 0.0032 0.1410 -0.0690 0.2322 0.2258 0.2793 -0.2634 -0.2849 0.2583 0.2356</array>
                     <array dataType="xsd:double" dictRef="o:va" size="38">3.2138 1.0825 3.8401 0.9977 4.2988 2.1130 4.1442 3.8581 2.0043 3.2064 0.9950 3.9524 1.0066 1.0045 1.0060 2.2518 1.0126 1.0016 2.2040 1.0150 4.1750 2.0523 3.8501 1.0191 1.0082 3.8670 1.0221 1.0181 3.8338 1.0028 3.5624 1.0607 1.0402 4.3525 2.2366 2.1985 1.0042 0.9901</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="38">3.2138 1.0825 3.8401 0.9977 4.2988 2.1130 4.1442 3.8581 2.0043 3.2064 0.9950 3.9524 1.0066 1.0045 1.0060 2.2518 1.0126 1.0016 2.2040 1.0150 4.1750 2.0523 3.8501 1.0191 1.0082 3.8670 1.0221 1.0181 3.8338 1.0028 3.5624 1.0607 1.0402 4.3525 2.2366 2.1985 1.0042 0.9901</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="38">0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="40">0.8943 0.9083 1.3788 0.1530 0.9612 0.9218 0.9961 1.9997 1.2690 0.9163 1.6998 0.9258 0.9814 0.9455 0.1115 0.9580 1.2777 0.9808 0.9752 1.0094 0.9450 1.0032 1.8027 0.9329 0.1198 1.0004 1.0082 0.9047 0.9807 0.9708 0.9669 0.9644 0.8928 0.9463 0.8738 0.8792 0.9131 2.1330 1.2107 0.9403</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="40">0 1 0 2 0 6 1 18 2 3 2 4 2 17 4 5 4 15 6 7 6 8 7 9 7 10 7 11 8 31 9 12 9 20 11 13 11 14 11 18 15 16 18 19 20 21 20 22 21 32 22 23 22 24 22 25 25 26 25 27 25 28 28 29 28 30 28 33 30 31 30 32 30 37 33 34 33 35 35 36</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="38">-0.150905 0.178042 -0.103360 0.144449 0.333750 -0.369805 0.282813 0.068315 -0.478896 -0.175802 0.138657 -0.198624 0.190796 0.131735 0.153433 -0.239748 0.243742 0.134060 -0.139207 0.129097 0.249914 -0.436663 -0.169219 0.123981 0.119229 -0.187650 0.120730 0.149070 0.003166 0.141042 -0.068977 0.232161 0.225803 0.279310 -0.263442 -0.284898 0.258257 0.235646</array>
                  </module>
               </module>
               <module cmlx:templateRef="irspectrum">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="108">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</array>
                  <array dataType="xsd:double" dictRef="cc:frequency" size="108">59.26 68.74 98.99 103.44 108.54 118.33 137.31 144.12 159.31 174.57 187.82 200.02 215.33 228.38 245.70 253.78 280.88 338.68 348.53 374.66 380.99 399.52 413.17 447.49 457.50 466.53 491.23 505.98 524.38 584.46 594.27 597.64 634.22 680.13 707.61 720.76 760.34 774.49 787.46 796.96 805.35 837.53 846.72 863.96 897.52 905.60 928.27 946.87 963.85 999.37 1007.01 1040.52 1054.77 1066.27 1101.61 1109.54 1130.20 1155.17 1183.12 1203.19 1213.60 1230.67 1241.39 1299.14 1306.93 1308.92 1322.68 1329.51 1343.75 1370.87 1377.31 1381.29 1395.77 1400.21 1422.12 1435.89 1448.62 1503.77 1512.92 1517.12 1519.47 1560.52 1591.68 1611.78 1635.67 1643.50 1668.57 1712.18 1767.23 1814.59 2642.48 2974.40 2989.45 2995.80 2997.72 2999.27 2999.67 3012.38 3047.46 3050.39 3054.13 3064.68 3071.55 3270.77 3394.68 3534.54 3608.49 3617.77</array>
                  <array dataType="xsd:double" dictRef="o:t2" size="108">0.000216 0.000973 0.000122 0.000982 0.000949 0.000399 0.001455 0.002215 0.003925 0.000737 0.003091 0.000509 0.001571 0.001282 0.000679 0.005063 0.004329 0.004010 0.001906 0.001002 0.003024 0.006792 0.001380 0.000851 0.002586 0.004435 0.002599 0.002557 0.004065 0.003943 0.001618 0.001199 0.006423 0.002741 0.002150 0.001907 0.000803 0.008572 0.001683 0.008142 0.000356 0.001979 0.000223 0.000598 0.000953 0.000195 0.000525 0.002020 0.000444 0.000606 0.000109 0.000633 0.000352 0.000260 0.000728 0.000857 0.000415 0.003199 0.016768 0.000110 0.002466 0.008831 0.001346 0.002316 0.000761 0.003434 0.001461 0.000237 0.000414 0.000330 0.000899 0.002039 0.000015 0.001552 0.001688 0.002428 0.000143 0.000492 0.000537 0.000405 0.000540 0.010182 0.005394 0.007167 0.015332 0.006121 0.005004 0.000379 0.014265 0.009491 0.000088 0.008861 0.002292 0.000301 0.000086 0.000042 0.000084 0.000115 0.000150 0.000031 0.000072 0.008769 0.000027 0.008674 0.002219 0.001117 0.002690 0.001945</array>
                  <matrix cols="3"
                          dataType="xsd:double"
                          dictRef="cc:displacement"
                          rows="108">-0.006019 -0.008046 -0.010713 -0.009948 0.028409 0.008195 0.009084 0.006017 0.001735 -0.005901 -0.003205 -0.030610 -0.028518 0.007454 -0.008949 0.001560 -0.017943 -0.008633 0.022802 -0.026747 0.014838 -0.012389 -0.031051 0.033132 0.057792 -0.023863 0.003987 0.000598 -0.011372 0.024652 -0.009459 -0.028299 0.046908 -0.013460 -0.017437 -0.004858 -0.037451 -0.001507 -0.012878 0.017102 -0.018020 0.025776 -0.013762 0.008990 -0.020225 0.023602 0.012350 -0.065981 -0.052853 0.026486 -0.028884 0.036844 -0.029939 0.041911 0.022629 0.008644 -0.036318 -0.008531 0.022293 0.020800 -0.022727 -0.016804 0.047171 0.047905 0.010025 -0.066309 0.019028 -0.031855 -0.001911 -0.028022 0.005040 -0.006338 0.047621 -0.010018 -0.014751 0.039117 -0.003778 -0.053768 -0.019949 -0.022700 0.041053 0.024233 -0.039678 -0.019885 0.049885 -0.037074 -0.014207 0.013211 -0.028007 -0.054629 0.038557 -0.000159 -0.011480 0.024577 0.008055 0.023017 0.041981 0.002704 -0.068212 0.008232 0.028009 -0.043460 -0.025469 0.010596 -0.037266 0.012451 0.039793 -0.012983 -0.003183 -0.027623 0.005434 0.089750 -0.015721 0.016425 -0.009925 0.002173 -0.039751 -0.007217 -0.056812 0.069728 -0.018118 -0.001945 -0.004934 0.042455 0.004266 0.012603 0.001522 -0.004182 -0.014244 0.023269 0.003887 0.006430 -0.013775 0.018983 0.020065 0.006907 -0.010494 0.006103 0.004109 0.016673 -0.015185 -0.026374 0.017058 -0.032151 -0.018562 0.000861 -0.009910 0.023220 0.006218 -0.005274 -0.007971 -0.004377 0.005114 -0.018204 -0.008268 -0.015288 -0.014153 0.001177 0.012239 -0.006638 0.011068 -0.009671 0.015182 0.021442 -0.006113 0.002154 -0.024900 -0.015258 -0.020333 -0.000832 -0.000667 -0.051951 0.020273 0.009423 0.073430 0.028795 -0.102700 0.008738 0.004072 -0.004169 -0.010701 0.047555 -0.009511 -0.060104 -0.005945 -0.071997 -0.027040 -0.023221 0.008700 -0.016850 0.015210 -0.042439 -0.015057 -0.022163 -0.006591 0.048518 -0.032366 -0.005725 0.001955 -0.037678 0.006110 0.010339 -0.002461 0.011131 -0.007058 -0.001135 0.019042 -0.002881 0.017912 -0.000619 -0.013832 0.019353 0.018264 0.002310 -0.030742 0.032996 0.001357 -0.001920 -0.003090 0.031450 0.000429 -0.023714 -0.000786 0.039311 0.011896 0.026485 0.031455 0.027145 0.004915 -0.009937 0.004479 -0.003560 -0.018526 -0.011687 0.014114 -0.013314 0.012659 -0.007824 0.014521 0.011549 -0.017101 -0.010149 -0.012030 0.098890 0.015347 -0.012947 0.018157 -0.069336 0.016020 -0.006710 0.054358 0.064554 -0.095778 0.069124 0.037159 0.007675 0.059992 -0.049628 0.007271 0.069661 -0.009904 -0.001791 0.015514 -0.011607 -0.111887 0.038194 0.016954 -0.014369 -0.095706 -0.011175 -0.000551 -0.006509 -0.006731 -0.080422 0.047867 -0.010085 -0.040219 0.022864 -0.012303 0.016649 0.004083 -0.002753 -0.001678 0.006399 -0.006537 0.005497 -0.003152 -0.001410 -0.008013 0.003232 -0.003081 0.006758 -0.007509 0.003625 -0.011505 0.000453 0.004185 0.003352 0.000164 0.004428 -0.008414 0.000650 0.000652 -0.051652 0.034802 0.069927 -0.003840 0.003469 0.000485 0.050671 -0.033514 -0.070594 -0.031165 -0.014168 0.032365 -0.022230 -0.024899 0.001677 0.022085 -0.006171 -0.046520 0.002386 0.018011 0.040187</matrix>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
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                  </list>
               </module>
               <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                     <array dataType="xsd:double" dictRef="o:t2" size="108">0.000574 0.003310 0.003737 0.001811 0.000581 0.000521 0.003609 0.004907 0.000333 0.001604 0.003232 0.003704 0.004582 0.002965 0.007404 0.000609 0.003091 0.001383 0.000400 0.002893 0.003926 0.001643 0.005589 0.003297 0.001639 0.004879 0.002939 0.001238 0.004447 0.005475 0.009809 0.003303 0.003408 0.007677 0.008017 0.000953 0.002139 0.003076 0.004586 0.000398 0.001828 0.000174 0.000291 0.000327 0.001504 0.000187 0.000336 0.001836 0.000568 0.000207 0.000435 0.000215 0.000369 0.000464 0.001025 0.001654 0.000360 0.002322 0.010290 0.003282 0.001933 0.008543 0.001122 0.000777 0.001535 0.001588 0.001033 0.000887 0.001047 0.000093 0.001340 0.002498 0.000174 0.001494 0.001144 0.000530 0.003122 0.000560 0.000491 0.000492 0.000476 0.004362 0.010839 0.002877 0.006910 0.010715 0.009975 0.002781 0.014114 0.009105 0.000070 0.000045 0.000006 0.000091 0.000164 0.000059 0.000079 0.000079 0.000034 0.000023 0.000011 0.006110 0.007498 0.004213 0.003893 0.000992 0.002673 0.001940</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:displacement"
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                  </module>
               </property>
            </propertyList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.136894"
                        y3="3.10967"
                        z3="-1.85644"/>
                  <atom elementType="H"
                        id="a2"
                        x3="-0.636136"
                        y3="3.693253"
                        z3="-1.196541"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.655012"
                        y3="3.760936"
                        z3="-2.888396"/>
                  <atom elementType="H"
                        id="a4"
                        x3="0.154555"
                        y3="4.687053"
                        z3="-3.172679"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.847722"
                        y3="2.918789"
                        z3="-4.141836"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.9197"
                        y3="2.497402"
                        z3="-4.503082"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.103687"
                        y3="1.791617"
                        z3="-1.647757"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.719542"
                        y3="1.239482"
                        z3="-0.339287"/>
                  <atom elementType="O"
                        id="a9"
                        x3="0.400359"
                        y3="1.005853"
                        z3="-2.449599"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.020231"
                        y3="0.031068"
                        z3="0.000341"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.739149"
                        y3="0.925086"
                        z3="-0.579196"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.759727"
                        y3="2.208099"
                        z3="0.84877"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.451727"
                        y3="-0.850634"
                        z3="-0.100639"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.955084"
                        y3="1.625674"
                        z3="1.74684"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.201294"
                        y3="2.706738"
                        z3="0.955787"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-0.28609"
                        y3="2.767944"
                        z3="-4.821983"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.10309"
                        y3="2.236814"
                        z3="-5.608782"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.64924"
                        y3="3.99994"
                        z3="-2.507667"/>
                  <atom elementType="S"
                        id="a19"
                        x3="-2.094649"
                        y3="3.42156"
                        z3="0.619684"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.721858"
                        y3="4.250313"
                        z3="1.600584"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.369126"
                        y3="0.032256"
                        z3="-0.022557"/>
                  <atom elementType="O"
                        id="a22"
                        x3="2.011549"
                        y3="1.083752"
                        z3="-0.025488"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.053513"
                        y3="-1.308225"
                        z3="-0.160988"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.968893"
                        y3="-1.28719"
                        z3="0.432289"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.420823"
                        y3="-2.107604"
                        z3="0.227955"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.366312"
                        y3="-1.611901"
                        z3="-1.638188"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.46422"
                        y3="-1.506801"
                        z3="-2.246112"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.681201"
                        y3="-2.651501"
                        z3="-1.721076"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.491284"
                        y3="-0.788258"
                        z3="-2.264316"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.370991"
                        y3="-0.798489"
                        z3="-1.614028"/>
                  <atom elementType="N"
                        id="a31"
                        x3="3.123559"
                        y3="0.648857"
                        z3="-2.455032"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.18684"
                        y3="0.760534"
                        z3="-2.875751"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.03172"
                        y3="1.090819"
                        z3="-1.524585"/>
                  <atom elementType="C"
                        id="a34"
                        x3="3.938026"
                        y3="-1.396996"
                        z3="-3.59596"/>
                  <atom elementType="O"
                        id="a35"
                        x3="3.863744"
                        y3="-2.56046"
                        z3="-3.851373"/>
                  <atom elementType="O"
                        id="a36"
                        x3="4.46306"
                        y3="-0.462323"
                        z3="-4.405527"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.76604"
                        y3="-0.888125"
                        z3="-5.219696"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.791857"
                        y3="1.138371"
                        z3="-3.048291"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
               </bondArray>
               <formula concise="C10H18N3O6S">
                  <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">290.1885</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/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">-1406.24845139</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1902.64673550</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3308.89518688</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5689.23156963</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2380.33638275</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2806.91765034</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1400.66919895</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00398328</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">80.999984767558</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">80.999984767558</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">161.999969535116</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-105.330838630991</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-7.057118153705</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-112.387956784696</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">308.33</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1406.00212822</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1406.00118401</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1406.00118401</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.06515214</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1406.06633615</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.26448665</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="38">-0.148874 0.172160 -0.103313 0.144802 0.326853 -0.360516 0.279877 0.077176 -0.480029 -0.171769 0.134160 -0.197920 0.184179 0.128368 0.148455 -0.234482 0.236092 0.128744 -0.143753 0.127709 0.245111 -0.426900 -0.170706 0.121927 0.117933 -0.186162 0.120483 0.148631 -0.000236 0.140183 -0.053343 0.239266 0.224677 0.277160 -0.249824 -0.280514 0.251490 0.232905</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="38">N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="38">0.348235 -0.060351 -0.023411 0.040949 -0.451200 0.086007 -0.365165 -0.119886 0.084868 0.353652 0.042400 -0.223149 -0.013404 0.009055 0.005982 0.391404 -0.077450 0.030140 0.513694 -0.138118 -0.364094 0.089201 -0.000208 0.039786 0.035327 0.005622 0.034492 0.045453 -0.049055 0.048615 0.606033 0.005539 -0.001134 -0.428358 0.166130 0.366460 -0.068700 0.034640</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="38">7.1489 0.8278 6.1033 0.8552 5.6731 8.3605 5.7201 5.9228 8.4800 7.1718 0.8658 6.1979 0.8158 0.8716 0.8515 8.2345 0.7639 0.8713 16.1438 0.8723 5.7549 8.4269 6.1707 0.8781 0.8821 6.1862 0.8795 0.8514 6.0002 0.8598 7.0533 0.7607 0.7753 5.7228 8.2498 8.2805 0.7485 0.7671</array>
                     <array dataType="xsd:double" dictRef="o:za" size="38">7.0000 1.0000 6.0000 1.0000 6.0000 8.0000 6.0000 6.0000 8.0000 7.0000 1.0000 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 16.0000 1.0000 6.0000 8.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 7.0000 1.0000 1.0000 6.0000 8.0000 8.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="38">-0.1489 0.1722 -0.1033 0.1448 0.3269 -0.3605 0.2799 0.0772 -0.4800 -0.1718 0.1342 -0.1979 0.1842 0.1284 0.1485 -0.2345 0.2361 0.1287 -0.1438 0.1277 0.2451 -0.4269 -0.1707 0.1219 0.1179 -0.1862 0.1205 0.1486 -0.0002 0.1402 -0.0533 0.2393 0.2247 0.2772 -0.2498 -0.2805 0.2515 0.2329</array>
                     <array dataType="xsd:double" dictRef="o:va" size="38">3.2050 1.0787 3.8502 1.0003 4.3061 2.1249 4.1535 3.8443 2.0031 3.2126 1.0002 3.9711 1.0112 1.0080 1.0080 2.2571 1.0195 1.0071 2.1958 1.0168 4.1943 2.0656 3.8421 1.0229 1.0108 3.8627 1.0250 1.0213 3.8331 1.0060 3.5951 1.0387 1.0406 4.3665 2.2477 2.2042 1.0112 0.9906</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="38">3.2050 1.0787 3.8502 1.0003 4.3061 2.1249 4.1535 3.8443 2.0031 3.2126 1.0002 3.9711 1.0112 1.0080 1.0080 2.2571 1.0195 1.0071 2.1958 1.0168 4.1943 2.0656 3.8421 1.0229 1.0108 3.8627 1.0250 1.0213 3.8331 1.0060 3.5951 1.0387 1.0406 4.3665 2.2477 2.2042 1.0112 0.9906</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="38">-0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 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="39">0.9165 0.9096 1.3567 0.1281 0.9611 0.9227 1.0028 2.0192 1.2712 0.9168 1.7326 0.9243 0.9874 0.9419 0.9648 1.2814 0.9842 0.9787 1.0254 0.9521 1.0047 1.8305 0.9299 0.1130 1.0043 1.0116 0.9017 0.9826 0.9735 0.9652 0.9670 0.8880 0.9511 0.8914 0.8868 0.9177 2.1445 1.2133 0.9474</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="39">0 1 0 2 0 6 1 18 2 3 2 4 2 17 4 5 4 15 6 7 6 8 7 9 7 10 7 11 9 12 9 20 11 13 11 14 11 18 15 16 18 19 20 21 20 22 21 32 22 23 22 24 22 25 25 26 25 27 25 28 28 29 28 30 28 33 30 31 30 32 30 37 33 34 33 35 35 36</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.082727110</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.336438281223</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">2.43911 -1.72568 0.71343 -2.27910 2.11395 -0.16515 6.67059 -6.15336 0.51723</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.89654</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.27881</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">308.33</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1406.33643828</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.31124179</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01839389</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">-1406.00397007</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02122643</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.31124179</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.33246821</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1406.00397007</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1406.00302586</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
