<?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="7">1 2 3 4 5 6 7</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="7">14s9p3d1f 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="7">5s5p3d1f 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl S P O O O O O N N C C C C C C C C C H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="30">1 2 3 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-6.252355"
                        y3="-0.406337"
                        z3="0.521979"/>
                  <atom elementType="S"
                        id="a2"
                        x3="1.520348"
                        y3="-1.038589"
                        z3="0.669114"/>
                  <atom elementType="P"
                        id="a3"
                        x3="3.152258"
                        y3="0.019362"
                        z3="0.019813"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.736904"
                        y3="1.990377"
                        z3="-0.281049"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.886354"
                        y3="0.286928"
                        z3="1.352202"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.057402"
                        y3="-0.782714"
                        z3="-0.950993"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.468276"
                        y3="2.128052"
                        z3="-0.667411"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.803428"
                        y3="1.266412"
                        z3="-0.780333"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.644554"
                        y3="0.091437"
                        z3="-0.572213"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-2.507467"
                        y3="-1.427379"
                        z3="-0.238653"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.978828"
                        y3="-0.239796"
                        z3="-0.307374"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.414175"
                        y3="-0.841384"
                        z3="-0.798819"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.635792"
                        y3="0.961291"
                        z3="-0.141591"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.529826"
                        y3="1.451201"
                        z3="-0.526926"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.978129"
                        y3="0.986875"
                        z3="0.119284"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.568519"
                        y3="-0.276321"
                        z3="0.197417"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.819734"
                        y3="-1.437242"
                        z3="0.018256"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.100864"
                        y3="1.076845"
                        z3="1.4618"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.698864"
                        y3="-2.028783"
                        z3="-0.600656"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.040087"
                        y3="-1.816299"
                        z3="-0.959073"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.996477"
                        y3="-0.569087"
                        z3="-1.675641"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.543018"
                        y3="1.897037"
                        z3="0.255714"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.29911"
                        y3="-2.4041"
                        z3="0.084799"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.408822"
                        y3="0.994878"
                        z3="2.497711"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.878965"
                        y3="2.11023"
                        z3="1.208326"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.867411"
                        y3="0.674863"
                        z3="0.802483"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.342873"
                        y3="-1.889677"
                        z3="0.265355"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.288075"
                        y3="-2.30923"
                        z3="-1.466445"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.944629"
                        y3="-2.786248"
                        z3="-0.395215"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.852784"
                        y3="1.655388"
                        z3="-0.726274"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
               </bondArray>
               <formula concise="C9H11ClN2O5PS">
                  <atomArray count="9 11 1 2 5 1 1" elementType="C H Cl N O P S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">314.5984609999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H11ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4,14H,5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,15,17,12,16,13,11,14,1,10,9,7,8,5,6,4,3,2/E:(1,2)(15,16)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,11.2,13.1,18.4/rA:30ClSP4OOOO1ONN2C3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;;s3;s3;;s3;;;s9s10;s2s9;s4s11;s4s7s9;s13;s1s15;s10s16;s5;s6;s12;s12;s15;s17;s18;s18;s18;s19;s19;s19;s8;/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-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</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">0.195728</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">0.804272</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">0.250000</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">1058</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">AZAMETHIPHOS_1</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">166</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">776</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1935.6231110319 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">1.000e-05</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-08</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">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 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-08 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-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.986e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.095 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.085 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.183 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-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</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">0.195728</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">0.804272</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">0.250000</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">1058</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">AZAMETHIPHOS_1</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">166</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">776</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1936.3937534838 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">1.000e-05</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-08</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">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 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-08 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-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.985e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.098 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">0.123 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.257 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <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="8">wB97X-D3 TightOpt Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">6144</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">nprocs 8</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="Cl"
                              id="a1"
                              x3="-6.247406"
                              y3="-0.406379"
                              z3="0.528018"/>
                        <atom elementType="S"
                              id="a2"
                              x3="1.523537"
                              y3="-1.057681"
                              z3="0.639997"/>
                        <atom elementType="P"
                              id="a3"
                              x3="3.155731"
                              y3="0.00139"
                              z3="-0.00104"/>
                        <atom elementType="O"
                              id="a4"
                              x3="-1.727732"
                              y3="1.995098"
                              z3="-0.235035"/>
                        <atom elementType="O"
                              id="a5"
                              x3="3.8707"
                              y3="0.291054"
                              z3="1.337368"/>
                        <atom elementType="O"
                              id="a6"
                              x3="4.07797"
                              y3="-0.80767"
                              z3="-0.950073"/>
                        <atom elementType="O"
                              id="a7"
                              x3="0.47776"
                              y3="2.133914"
                              z3="-0.62398"/>
                        <atom elementType="O"
                              id="a8"
                              x3="2.809685"
                              y3="1.23624"
                              z3="-0.821469"/>
                        <atom elementType="N"
                              id="a9"
                              x3="-0.641861"
                              y3="0.098953"
                              z3="-0.568806"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-2.509333"
                              y3="-1.421528"
                              z3="-0.26271"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.977246"
                              y3="-0.234232"
                              z3="-0.307307"/>
                        <atom elementType="C"
                              id="a12"
                              x3="0.413999"
                              y3="-0.832477"
                              z3="-0.817062"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-2.630602"
                              y3="0.965066"
                              z3="-0.114508"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-0.522548"
                              y3="1.457344"
                              z3="-0.495724"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-3.97244"
                              y3="0.988783"
                              z3="0.150292"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-4.566031"
                              y3="-0.27423"
                              z3="0.202825"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-3.821171"
                              y3="-1.433019"
                              z3="-0.002981"/>
                        <atom elementType="C"
                              id="a18"
                              x3="5.072423"
                              y3="1.10078"
                              z3="1.452538"/>
                        <atom elementType="C"
                              id="a19"
                              x3="4.714571"
                              y3="-2.051015"
                              z3="-0.578588"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.043904"
                              y3="-1.803264"
                              z3="-0.993371"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.99377"
                              y3="-0.545978"
                              z3="-1.691518"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-4.534973"
                              y3="1.897874"
                              z3="0.307421"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-4.303693"
                              y3="-2.400205"
                              z3="0.043821"/>
                        <atom elementType="H"
                              id="a24"
                              x3="5.371472"
                              y3="1.032597"
                              z3="2.492247"/>
                        <atom elementType="H"
                              id="a25"
                              x3="4.836915"
                              y3="2.128471"
                              z3="1.187757"/>
                        <atom elementType="H"
                              id="a26"
                              x3="5.851737"
                              y3="0.705432"
                              z3="0.804046"/>
                        <atom elementType="H"
                              id="a27"
                              x3="5.342852"
                              y3="-1.904835"
                              z3="0.297893"/>
                        <atom elementType="H"
                              id="a28"
                              x3="5.319473"
                              y3="-2.33798"
                              z3="-1.431532"/>
                        <atom elementType="H"
                              id="a29"
                              x3="3.957072"
                              y3="-2.807395"
                              z3="-0.380695"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.856956"
                              y3="1.622884"
                              z3="-0.782239"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a12" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a5 a18" order="S"/>
                        <bond atomRefs2="a6 a19" order="S"/>
                        <bond atomRefs2="a7 a14" order="S"/>
                        <bond atomRefs2="a8 a30" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a17" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a20" order="S"/>
                        <bond atomRefs2="a12 a21" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a22" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a17 a23" order="S"/>
                        <bond atomRefs2="a18 a26" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a19 a29" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                     </bondArray>
                     <formula concise="C9H11ClN2O5PS">
                        <atomArray count="9 11 1 2 5 1 1" elementType="C H Cl N O P S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">314.5984609999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H11ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4,14H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,15,17,12,16,13,11,14,1,10,9,7,8,5,6,4,3,2/E:(1,2)(15,16)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,11.2,13.1,18.4/rA:30ClSP4OOOO1ONN2C3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;;s3;s3;;s3;;;s9s10;s2s9;s4s11;s4s7s9;s13;s1s15;s10s16;s5;s6;s12;s12;s15;s17;s18;s18;s18;s19;s19;s19;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="-6.18923"
                              y3="-0.268179"
                              z3="0.563522"/>
                        <atom elementType="S"
                              id="a2"
                              x3="1.546352"
                              y3="-1.194694"
                              z3="0.58231"/>
                        <atom elementType="P"
                              id="a3"
                              x3="3.11898"
                              y3="-0.04709"
                              z3="-0.015498"/>
                        <atom elementType="O"
                              id="a4"
                              x3="-1.588496"
                              y3="1.969378"
                              z3="-0.206933"/>
                        <atom elementType="O"
                              id="a5"
                              x3="3.79929"
                              y3="0.262003"
                              z3="1.338224"/>
                        <atom elementType="O"
                              id="a6"
                              x3="4.092975"
                              y3="-0.793925"
                              z3="-0.96624"/>
                        <atom elementType="O"
                              id="a7"
                              x3="0.622635"
                              y3="2.01988"
                              z3="-0.618451"/>
                        <atom elementType="O"
                              id="a8"
                              x3="2.718492"
                              y3="1.183395"
                              z3="-0.82033"/>
                        <atom elementType="N"
                              id="a9"
                              x3="-0.584154"
                              y3="0.031663"
                              z3="-0.573562"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-2.514778"
                              y3="-1.418773"
                              z3="-0.270584"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.934889"
                              y3="-0.252988"
                              z3="-0.302261"/>
                        <atom elementType="C"
                              id="a12"
                              x3="0.434917"
                              y3="-0.940302"
                              z3="-0.839867"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-2.539824"
                              y3="0.969603"
                              z3="-0.087278"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-0.406506"
                              y3="1.38434"
                              z3="-0.488978"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-3.878771"
                              y3="1.042145"
                              z3="0.190809"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-4.520238"
                              y3="-0.197722"
                              z3="0.229687"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-3.824888"
                              y3="-1.380938"
                              z3="-0.000161"/>
                        <atom elementType="C"
                              id="a18"
                              x3="4.907923"
                              y3="1.198161"
                              z3="1.483817"/>
                        <atom elementType="C"
                              id="a19"
                              x3="4.740479"
                              y3="-2.046911"
                              z3="-0.627071"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.063964"
                              y3="-1.894442"
                              z3="-1.008677"/>
                        <atom elementType="H"
                              id="a21"
                              x3="1.011951"
                              y3="-0.677424"
                              z3="-1.726666"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-4.407089"
                              y3="1.973581"
                              z3="0.365711"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-4.348811"
                              y3="-2.331793"
                              z3="0.035088"/>
                        <atom elementType="H"
                              id="a24"
                              x3="5.223592"
                              y3="1.123893"
                              z3="2.519472"/>
                        <atom elementType="H"
                              id="a25"
                              x3="4.55434"
                              y3="2.202829"
                              z3="1.261009"/>
                        <atom elementType="H"
                              id="a26"
                              x3="5.721244"
                              y3="0.921453"
                              z3="0.814472"/>
                        <atom elementType="H"
                              id="a27"
                              x3="5.326592"
                              y3="-1.934842"
                              z3="0.283923"/>
                        <atom elementType="H"
                              id="a28"
                              x3="5.388226"
                              y3="-2.283191"
                              z3="-1.465357"/>
                        <atom elementType="H"
                              id="a29"
                              x3="3.987897"
                              y3="-2.82414"
                              z3="-0.499632"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.753436"
                              y3="1.54302"
                              z3="-0.764912"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a12" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a5 a18" order="S"/>
                        <bond atomRefs2="a6 a19" order="S"/>
                        <bond atomRefs2="a7 a30" order="S"/>
                        <bond atomRefs2="a7 a14" order="S"/>
                        <bond atomRefs2="a8 a30" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a17" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a21" order="S"/>
                        <bond atomRefs2="a12 a20" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a22" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a17 a23" order="S"/>
                        <bond atomRefs2="a18 a26" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a19 a29" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                     </bondArray>
                     <formula concise="C9H11ClN2O5PS">
                        <atomArray count="9 11 1 2 5 1 1" elementType="C H Cl N O P S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">314.5984609999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H11ClN2O5PS/c1-13-18(14-2)17-20-16-9-12(5-19-18)8-7(15-9)3-6(10)4-11-8/h3-4H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,15,17,12,16,13,11,14,1,10,9,5,6,4,7,8,3,2,30/E:(1,2)(13,14)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,11.2,18.4,20.2/rA:30ClSP4OOOOONN2C3CC3C3C3C3C3CCHHHHHHHHHHH2/rB:;s2;;s3;s3;;s3;;;s9s10;s2s9;s4s11;s4s7s9;s13;s1s15;s10s16;s5;s6;s12;s12;s15;s17;s18;s18;s18;s19;s19;s19;s7s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="-6.213716"
                              y3="-0.426015"
                              z3="0.53376"/>
                        <atom elementType="S"
                              id="a2"
                              x3="1.539593"
                              y3="-1.036525"
                              z3="0.648523"/>
                        <atom elementType="P"
                              id="a3"
                              x3="3.168392"
                              y3="0.013597"
                              z3="0.022361"/>
                        <atom elementType="O"
                              id="a4"
                              x3="-1.722414"
                              y3="2.000125"
                              z3="-0.30636"/>
                        <atom elementType="O"
                              id="a5"
                              x3="3.896835"
                              y3="0.268853"
                              z3="1.362442"/>
                        <atom elementType="O"
                              id="a6"
                              x3="4.071482"
                              y3="-0.790973"
                              z3="-0.951266"/>
                        <atom elementType="O"
                              id="a7"
                              x3="0.482319"
                              y3="2.143623"
                              z3="-0.721131"/>
                        <atom elementType="O"
                              id="a8"
                              x3="2.838337"
                              y3="1.275187"
                              z3="-0.765329"/>
                        <atom elementType="N"
                              id="a9"
                              x3="-0.619775"
                              y3="0.099352"
                              z3="-0.57699"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-2.481067"
                              y3="-1.428718"
                              z3="-0.225867"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.958607"
                              y3="-0.238302"
                              z3="-0.304621"/>
                        <atom elementType="C"
                              id="a12"
                              x3="0.442361"
                              y3="-0.840821"
                              z3="-0.794958"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-2.624759"
                              y3="0.960794"
                              z3="-0.146779"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-0.51112"
                              y3="1.461857"
                              z3="-0.555198"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-3.967971"
                              y3="0.979337"
                              z3="0.119429"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-4.548358"
                              y3="-0.287819"
                              z3="0.208174"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-3.793755"
                              y3="-1.443916"
                              z3="0.03421"/>
                        <atom elementType="C"
                              id="a18"
                              x3="5.066104"
                              y3="1.131871"
                              z3="1.487064"/>
                        <atom elementType="C"
                              id="a19"
                              x3="4.638294"
                              y3="-2.087729"
                              z3="-0.631366"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.02695"
                              y3="-1.813744"
                              z3="-0.940313"/>
                        <atom elementType="H"
                              id="a21"
                              x3="1.022459"
                              y3="-0.592283"
                              z3="-1.683899"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-4.542873"
                              y3="1.890353"
                              z3="0.249757"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-4.270742"
                              y3="-2.417145"
                              z3="0.107383"/>
                        <atom elementType="H"
                              id="a24"
                              x3="5.400177"
                              y3="1.030846"
                              z3="2.514656"/>
                        <atom elementType="H"
                              id="a25"
                              x3="4.771686"
                              y3="2.158276"
                              z3="1.277703"/>
                        <atom elementType="H"
                              id="a26"
                              x3="5.84452"
                              y3="0.808718"
                              z3="0.797306"/>
                        <atom elementType="H"
                              id="a27"
                              x3="5.246985"
                              y3="-2.022187"
                              z3="0.26934"/>
                        <atom elementType="H"
                              id="a28"
                              x3="5.253125"
                              y3="-2.361692"
                              z3="-1.482861"/>
                        <atom elementType="H"
                              id="a29"
                              x3="3.836634"
                              y3="-2.812557"
                              z3="-0.494605"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.910485"
                              y3="1.715627"
                              z3="-0.66498"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a12" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a5 a18" order="S"/>
                        <bond atomRefs2="a6 a19" order="S"/>
                        <bond atomRefs2="a7 a14" order="S"/>
                        <bond atomRefs2="a8 a30" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a17" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a21" order="S"/>
                        <bond atomRefs2="a12 a20" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a22" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a17 a23" order="S"/>
                        <bond atomRefs2="a18 a26" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a19 a29" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                     </bondArray>
                     <formula concise="C9H11ClN2O5PS">
                        <atomArray count="9 11 1 2 5 1 1" elementType="C H Cl N O P S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">314.5984609999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H11ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4,14H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,15,17,12,16,13,11,14,1,10,9,7,8,5,6,4,3,2/E:(1,2)(15,16)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,11.2,13.1,18.4/rA:30ClSP4OOOO1ONN2C3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;;s3;s3;;s3;;;s9s10;s2s9;s4s11;s4s7s9;s13;s1s15;s10s16;s5;s6;s12;s12;s15;s17;s18;s18;s18;s19;s19;s19;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="-6.26088"
                              y3="-0.37436"
                              z3="0.566526"/>
                        <atom elementType="S"
                              id="a2"
                              x3="1.529169"
                              y3="-1.115708"
                              z3="0.592216"/>
                        <atom elementType="P"
                              id="a3"
                              x3="3.167706"
                              y3="-0.028904"
                              z3="-0.028114"/>
                        <atom elementType="O"
                              id="a4"
                              x3="-1.71824"
                              y3="1.989156"
                              z3="-0.19108"/>
                        <atom elementType="O"
                              id="a5"
                              x3="3.849463"
                              y3="0.285428"
                              z3="1.320414"/>
                        <atom elementType="O"
                              id="a6"
                              x3="4.127826"
                              y3="-0.825819"
                              z3="-0.945893"/>
                        <atom elementType="O"
                              id="a7"
                              x3="0.475074"
                              y3="2.121785"
                              z3="-0.590955"/>
                        <atom elementType="O"
                              id="a8"
                              x3="2.818513"
                              y3="1.184106"
                              z3="-0.876014"/>
                        <atom elementType="N"
                              id="a9"
                              x3="-0.652924"
                              y3="0.096257"
                              z3="-0.580353"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-2.520976"
                              y3="-1.408707"
                              z3="-0.289366"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.979702"
                              y3="-0.226616"
                              z3="-0.313105"/>
                        <atom elementType="C"
                              id="a12"
                              x3="0.384134"
                              y3="-0.841402"
                              z3="-0.860687"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-2.617049"
                              y3="0.972428"
                              z3="-0.088317"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-0.524983"
                              y3="1.449173"
                              z3="-0.474449"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-3.95321"
                              y3="1.00503"
                              z3="0.1892"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-4.562783"
                              y3="-0.251967"
                              z3="0.221927"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-3.82866"
                              y3="-1.414207"
                              z3="-0.016432"/>
                        <atom elementType="C"
                              id="a18"
                              x3="5.024185"
                              y3="1.119639"
                              z3="1.458376"/>
                        <atom elementType="C"
                              id="a19"
                              x3="4.775256"
                              y3="-2.047589"
                              z3="-0.550925"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.089268"
                              y3="-1.799614"
                              z3="-1.046705"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.947517"
                              y3="-0.546459"
                              z3="-1.737803"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-4.49867"
                              y3="1.910839"
                              z3="0.370439"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-4.314925"
                              y3="-2.37185"
                              z3="0.014589"/>
                        <atom elementType="H"
                              id="a24"
                              x3="5.297043"
                              y3="1.057447"
                              z3="2.503273"/>
                        <atom elementType="H"
                              id="a25"
                              x3="4.773694"
                              y3="2.140068"
                              z3="1.187216"/>
                        <atom elementType="H"
                              id="a26"
                              x3="5.825112"
                              y3="0.737442"
                              z3="0.831298"/>
                        <atom elementType="H"
                              id="a27"
                              x3="5.376576"
                              y3="-1.879955"
                              z3="0.338899"/>
                        <atom elementType="H"
                              id="a28"
                              x3="5.406653"
                              y3="-2.322328"
                              z3="-1.385935"/>
                        <atom elementType="H"
                              id="a29"
                              x3="4.030558"
                              y3="-2.818504"
                              z3="-0.369332"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.861471"
                              y3="1.543183"
                              z3="-0.863322"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a12" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a5 a18" order="S"/>
                        <bond atomRefs2="a6 a19" order="S"/>
                        <bond atomRefs2="a7 a14" order="S"/>
                        <bond atomRefs2="a8 a30" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a17" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a20" order="S"/>
                        <bond atomRefs2="a12 a21" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a22" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a17 a23" order="S"/>
                        <bond atomRefs2="a18 a26" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a19 a29" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                     </bondArray>
                     <formula concise="C9H11ClN2O5PS">
                        <atomArray count="9 11 1 2 5 1 1" elementType="C H Cl N O P S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">314.5984609999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H11ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4,14H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,15,17,12,16,13,11,14,1,10,9,7,8,5,6,4,3,2/E:(1,2)(15,16)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,11.2,13.1,18.4/rA:30ClSP4OOOO1ONN2C3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;;s3;s3;;s3;;;s9s10;s2s9;s4s11;s4s7s9;s13;s1s15;s10s16;s5;s6;s12;s12;s15;s17;s18;s18;s18;s19;s19;s19;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="-6.243725"
                              y3="-0.402517"
                              z3="0.534502"/>
                        <atom elementType="S"
                              id="a2"
                              x3="1.528507"
                              y3="-1.060023"
                              z3="0.637728"/>
                        <atom elementType="P"
                              id="a3"
                              x3="3.161152"
                              y3="0.002848"
                              z3="0.005761"/>
                        <atom elementType="O"
                              id="a4"
                              x3="-1.724933"
                              y3="1.993441"
                              z3="-0.258453"/>
                        <atom elementType="O"
                              id="a5"
                              x3="3.878508"
                              y3="0.280352"
                              z3="1.345854"/>
                        <atom elementType="O"
                              id="a6"
                              x3="4.082429"
                              y3="-0.799301"
                              z3="-0.949823"/>
                        <atom elementType="O"
                              id="a7"
                              x3="0.479928"
                              y3="2.127704"
                              z3="-0.653597"/>
                        <atom elementType="O"
                              id="a8"
                              x3="2.821693"
                              y3="1.246016"
                              z3="-0.805519"/>
                        <atom elementType="N"
                              id="a9"
                              x3="-0.638936"
                              y3="0.094215"
                              z3="-0.574764"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-2.505111"
                              y3="-1.423493"
                              z3="-0.251011"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.973717"
                              y3="-0.236525"
                              z3="-0.307751"/>
                        <atom elementType="C"
                              id="a12"
                              x3="0.414051"
                              y3="-0.842935"
                              z3="-0.815338"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-2.627568"
                              y3="0.964092"
                              z3="-0.126466"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-0.519833"
                              y3="1.453013"
                              z3="-0.515733"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-3.968992"
                              y3="0.989933"
                              z3="0.139017"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-4.562512"
                              y3="-0.272857"
                              z3="0.205328"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-3.816639"
                              y3="-1.433064"
                              z3="0.010396"/>
                        <atom elementType="C"
                              id="a18"
                              x3="5.066456"
                              y3="1.110079"
                              z3="1.466358"/>
                        <atom elementType="C"
                              id="a19"
                              x3="4.702766"
                              y3="-2.05581"
                              z3="-0.594703"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.051355"
                              y3="-1.812936"
                              z3="-0.977275"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.989052"
                              y3="-0.572552"
                              z3="-1.697867"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-4.531588"
                              y3="1.900157"
                              z3="0.287547"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-4.29839"
                              y3="-2.399861"
                              z3="0.067441"/>
                        <atom elementType="H"
                              id="a24"
                              x3="5.374593"
                              y3="1.028736"
                              z3="2.502328"/>
                        <atom elementType="H"
                              id="a25"
                              x3="4.809507"
                              y3="2.137446"
                              z3="1.221613"/>
                        <atom elementType="H"
                              id="a26"
                              x3="5.847398"
                              y3="0.740332"
                              z3="0.804941"/>
                        <atom elementType="H"
                              id="a27"
                              x3="5.322124"
                              y3="-1.93176"
                              z3="0.291513"/>
                        <atom elementType="H"
                              id="a28"
                              x3="5.314526"
                              y3="-2.332052"
                              z3="-1.446153"/>
                        <atom elementType="H"
                              id="a29"
                              x3="3.935256"
                              y3="-2.807669"
                              z3="-0.420306"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.883036"
                              y3="1.652979"
                              z3="-0.73998"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a12" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a5 a18" order="S"/>
                        <bond atomRefs2="a6 a19" order="S"/>
                        <bond atomRefs2="a7 a14" order="S"/>
                        <bond atomRefs2="a8 a30" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a17" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a20" order="S"/>
                        <bond atomRefs2="a12 a21" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a22" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a17 a23" order="S"/>
                        <bond atomRefs2="a18 a26" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a19 a29" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                     </bondArray>
                     <formula concise="C9H11ClN2O5PS">
                        <atomArray count="9 11 1 2 5 1 1" elementType="C H Cl N O P S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">314.5984609999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H11ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4,14H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,15,17,12,16,13,11,14,1,10,9,7,8,5,6,4,3,2/E:(1,2)(15,16)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,11.2,13.1,18.4/rA:30ClSP4OOOO1ONN2C3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;;s3;s3;;s3;;;s9s10;s2s9;s4s11;s4s7s9;s13;s1s15;s10s16;s5;s6;s12;s12;s15;s17;s18;s18;s18;s19;s19;s19;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="-6.240652"
                              y3="-0.403492"
                              z3="0.526321"/>
                        <atom elementType="S"
                              id="a2"
                              x3="1.527543"
                              y3="-1.059308"
                              z3="0.644975"/>
                        <atom elementType="P"
                              id="a3"
                              x3="3.157726"
                              y3="0.001042"
                              z3="0.008512"/>
                        <atom elementType="O"
                              id="a4"
                              x3="-1.722362"
                              y3="1.994629"
                              z3="-0.256493"/>
                        <atom elementType="O"
                              id="a5"
                              x3="3.878376"
                              y3="0.280575"
                              z3="1.346606"/>
                        <atom elementType="O"
                              id="a6"
                              x3="4.076113"
                              y3="-0.800951"
                              z3="-0.950167"/>
                        <atom elementType="O"
                              id="a7"
                              x3="0.482708"
                              y3="2.13082"
                              z3="-0.649972"/>
                        <atom elementType="O"
                              id="a8"
                              x3="2.812192"
                              y3="1.242769"
                              z3="-0.802714"/>
                        <atom elementType="N"
                              id="a9"
                              x3="-0.635035"
                              y3="0.095173"
                              z3="-0.570345"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-2.502299"
                              y3="-1.423186"
                              z3="-0.251917"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.97093"
                              y3="-0.236055"
                              z3="-0.306838"/>
                        <atom elementType="C"
                              id="a12"
                              x3="0.419007"
                              y3="-0.842153"
                              z3="-0.809015"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-2.625479"
                              y3="0.964428"
                              z3="-0.125629"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-0.516317"
                              y3="1.454658"
                              z3="-0.511874"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-3.967488"
                              y3="0.989684"
                              z3="0.137757"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-4.560579"
                              y3="-0.273321"
                              z3="0.201639"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-3.814426"
                              y3="-1.4331"
                              z3="0.006934"/>
                        <atom elementType="C"
                              id="a18"
                              x3="5.066148"
                              y3="1.112115"
                              z3="1.461888"/>
                        <atom elementType="C"
                              id="a19"
                              x3="4.698295"
                              y3="-2.057567"
                              z3="-0.596585"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.045114"
                              y3="-1.812395"
                              z3="-0.973965"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.997028"
                              y3="-0.570009"
                              z3="-1.689384"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-4.531055"
                              y3="1.899919"
                              z3="0.285639"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-4.296499"
                              y3="-2.400307"
                              z3="0.062034"/>
                        <atom elementType="H"
                              id="a24"
                              x3="5.377464"
                              y3="1.033856"
                              z3="2.497295"/>
                        <atom elementType="H"
                              id="a25"
                              x3="4.807137"
                              y3="2.138617"
                              z3="1.215147"/>
                        <atom elementType="H"
                              id="a26"
                              x3="5.845697"
                              y3="0.741743"
                              z3="0.799037"/>
                        <atom elementType="H"
                              id="a27"
                              x3="5.319226"
                              y3="-1.933509"
                              z3="0.288581"/>
                        <atom elementType="H"
                              id="a28"
                              x3="5.308655"
                              y3="-2.333397"
                              z3="-1.449324"/>
                        <atom elementType="H"
                              id="a29"
                              x3="3.931379"
                              y3="-2.809883"
                              z3="-0.420935"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.871222"
                              y3="1.646597"
                              z3="-0.731622"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a12" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a5 a18" order="S"/>
                        <bond atomRefs2="a6 a19" order="S"/>
                        <bond atomRefs2="a7 a14" order="S"/>
                        <bond atomRefs2="a8 a30" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a17" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a20" order="S"/>
                        <bond atomRefs2="a12 a21" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a22" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a17 a23" order="S"/>
                        <bond atomRefs2="a18 a26" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a19 a29" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                     </bondArray>
                     <formula concise="C9H11ClN2O5PS">
                        <atomArray count="9 11 1 2 5 1 1" elementType="C H Cl N O P S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">314.5984609999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H11ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4,14H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,15,17,12,16,13,11,14,1,10,9,7,8,5,6,4,3,2/E:(1,2)(15,16)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,11.2,13.1,18.4/rA:30ClSP4OOOO1ONN2C3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;;s3;s3;;s3;;;s9s10;s2s9;s4s11;s4s7s9;s13;s1s15;s10s16;s5;s6;s12;s12;s15;s17;s18;s18;s18;s19;s19;s19;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="-6.245223"
                              y3="-0.404662"
                              z3="0.511235"/>
                        <atom elementType="S"
                              id="a2"
                              x3="1.526254"
                              y3="-1.050906"
                              z3="0.657998"/>
                        <atom elementType="P"
                              id="a3"
                              x3="3.155675"
                              y3="0.004973"
                              z3="0.01241"/>
                        <atom elementType="O"
                              id="a4"
                              x3="-1.723894"
                              y3="1.99286"
                              z3="-0.253149"/>
                        <atom elementType="O"
                              id="a5"
                              x3="3.88356"
                              y3="0.284283"
                              z3="1.34665"/>
                        <atom elementType="O"
                              id="a6"
                              x3="4.067804"
                              y3="-0.799169"
                              z3="-0.95035"/>
                        <atom elementType="O"
                              id="a7"
                              x3="0.482958"
                              y3="2.128897"
                              z3="-0.635086"/>
                        <atom elementType="O"
                              id="a8"
                              x3="2.807236"
                              y3="1.246139"
                              z3="-0.798779"/>
                        <atom elementType="N"
                              id="a9"
                              x3="-0.635792"
                              y3="0.093627"
                              z3="-0.564326"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-2.503899"
                              y3="-1.424674"
                              z3="-0.252744"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.972324"
                              y3="-0.237596"
                              z3="-0.305628"/>
                        <atom elementType="C"
                              id="a12"
                              x3="0.420074"
                              y3="-0.842601"
                              z3="-0.799114"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-2.627412"
                              y3="0.962917"
                              z3="-0.126777"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-0.517268"
                              y3="1.45288"
                              z3="-0.504529"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-3.97036"
                              y3="0.988318"
                              z3="0.131474"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-4.563849"
                              y3="-0.27463"
                              z3="0.192897"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-3.816993"
                              y3="-1.434476"
                              z3="0.001067"/>
                        <atom elementType="C"
                              id="a18"
                              x3="5.077448"
                              y3="1.107979"
                              z3="1.453724"/>
                        <atom elementType="C"
                              id="a19"
                              x3="4.694472"
                              y3="-2.053419"
                              z3="-0.59676"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.041014"
                              y3="-1.814225"
                              z3="-0.963465"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.999204"
                              y3="-0.570147"
                              z3="-1.678538"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-4.534249"
                              y3="1.898429"
                              z3="0.27749"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-4.299224"
                              y3="-2.401502"
                              z3="0.054349"/>
                        <atom elementType="H"
                              id="a24"
                              x3="5.391422"
                              y3="1.032862"
                              z3="2.488508"/>
                        <atom elementType="H"
                              id="a25"
                              x3="4.824948"
                              y3="2.13497"
                              z3="1.202439"/>
                        <atom elementType="H"
                              id="a26"
                              x3="5.852195"
                              y3="0.728531"
                              z3="0.790446"/>
                        <atom elementType="H"
                              id="a27"
                              x3="5.320816"
                              y3="-1.925357"
                              z3="0.283953"/>
                        <atom elementType="H"
                              id="a28"
                              x3="5.299807"
                              y3="-2.330805"
                              z3="-1.452512"/>
                        <atom elementType="H"
                              id="a29"
                              x3="3.930072"
                              y3="-2.806527"
                              z3="-0.413845"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.86524"
                              y3="1.651021"
                              z3="-0.72345"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a12" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a5 a18" order="S"/>
                        <bond atomRefs2="a6 a19" order="S"/>
                        <bond atomRefs2="a7 a14" order="S"/>
                        <bond atomRefs2="a8 a30" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a17" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a20" order="S"/>
                        <bond atomRefs2="a12 a21" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a22" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a17 a23" order="S"/>
                        <bond atomRefs2="a18 a26" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a19 a29" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                     </bondArray>
                     <formula concise="C9H11ClN2O5PS">
                        <atomArray count="9 11 1 2 5 1 1" elementType="C H Cl N O P S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">314.5984609999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H11ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4,14H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,15,17,12,16,13,11,14,1,10,9,7,8,5,6,4,3,2/E:(1,2)(15,16)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,11.2,13.1,18.4/rA:30ClSP4OOOO1ONN2C3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;;s3;s3;;s3;;;s9s10;s2s9;s4s11;s4s7s9;s13;s1s15;s10s16;s5;s6;s12;s12;s15;s17;s18;s18;s18;s19;s19;s19;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="-6.246786"
                              y3="-0.402595"
                              z3="0.513081"/>
                        <atom elementType="S"
                              id="a2"
                              x3="1.525505"
                              y3="-1.053066"
                              z3="0.656602"/>
                        <atom elementType="P"
                              id="a3"
                              x3="3.154397"
                              y3="0.00483"
                              z3="0.012119"/>
                        <atom elementType="O"
                              id="a4"
                              x3="-1.724883"
                              y3="1.99278"
                              z3="-0.254876"/>
                        <atom elementType="O"
                              id="a5"
                              x3="3.881453"
                              y3="0.28374"
                              z3="1.346888"/>
                        <atom elementType="O"
                              id="a6"
                              x3="4.067858"
                              y3="-0.797623"
                              z3="-0.95081"/>
                        <atom elementType="O"
                              id="a7"
                              x3="0.481244"
                              y3="2.128622"
                              z3="-0.639268"/>
                        <atom elementType="O"
                              id="a8"
                              x3="2.80424"
                              y3="1.246004"
                              z3="-0.798204"/>
                        <atom elementType="N"
                              id="a9"
                              x3="-0.637345"
                              y3="0.093179"
                              z3="-0.565064"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-2.505827"
                              y3="-1.424301"
                              z3="-0.251926"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.973865"
                              y3="-0.237424"
                              z3="-0.305782"/>
                        <atom elementType="C"
                              id="a12"
                              x3="0.418247"
                              y3="-0.84352"
                              z3="-0.800633"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-2.628488"
                              y3="0.963372"
                              z3="-0.127331"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-0.518502"
                              y3="1.45229"
                              z3="-0.505364"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-3.971339"
                              y3="0.98942"
                              z3="0.131377"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-4.565232"
                              y3="-0.273286"
                              z3="0.193953"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-3.818777"
                              y3="-1.433523"
                              z3="0.002609"/>
                        <atom elementType="C"
                              id="a18"
                              x3="5.078615"
                              y3="1.102543"
                              z3="1.453953"/>
                        <atom elementType="C"
                              id="a19"
                              x3="4.700936"
                              y3="-2.048062"
                              z3="-0.595406"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.043578"
                              y3="-1.814604"
                              z3="-0.965566"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.996848"
                              y3="-0.57084"
                              z3="-1.680297"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-4.534836"
                              y3="1.899803"
                              z3="0.277014"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-4.301218"
                              y3="-2.400358"
                              z3="0.056877"/>
                        <atom elementType="H"
                              id="a24"
                              x3="5.389864"
                              y3="1.029414"
                              z3="2.489694"/>
                        <atom elementType="H"
                              id="a25"
                              x3="4.831336"
                              y3="2.129846"
                              z3="1.198782"/>
                        <atom elementType="H"
                              id="a26"
                              x3="5.853213"
                              y3="0.717472"
                              z3="0.793764"/>
                        <atom elementType="H"
                              id="a27"
                              x3="5.32813"
                              y3="-1.915145"
                              z3="0.283972"/>
                        <atom elementType="H"
                              id="a28"
                              x3="5.306175"
                              y3="-2.324555"
                              z3="-1.451511"/>
                        <atom elementType="H"
                              id="a29"
                              x3="3.940448"
                              y3="-2.804388"
                              z3="-0.409519"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.859848"
                              y3="1.647965"
                              z3="-0.723539"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a12" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a5 a18" order="S"/>
                        <bond atomRefs2="a6 a19" order="S"/>
                        <bond atomRefs2="a7 a14" order="S"/>
                        <bond atomRefs2="a8 a30" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a17" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a20" order="S"/>
                        <bond atomRefs2="a12 a21" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a22" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a17 a23" order="S"/>
                        <bond atomRefs2="a18 a26" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a19 a29" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                     </bondArray>
                     <formula concise="C9H11ClN2O5PS">
                        <atomArray count="9 11 1 2 5 1 1" elementType="C H Cl N O P S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">314.5984609999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H11ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4,14H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,15,17,12,16,13,11,14,1,10,9,7,8,5,6,4,3,2/E:(1,2)(15,16)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,11.2,13.1,18.4/rA:30ClSP4OOOO1ONN2C3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;;s3;s3;;s3;;;s9s10;s2s9;s4s11;s4s7s9;s13;s1s15;s10s16;s5;s6;s12;s12;s15;s17;s18;s18;s18;s19;s19;s19;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="-6.246628"
                              y3="-0.402514"
                              z3="0.512843"/>
                        <atom elementType="S"
                              id="a2"
                              x3="1.526217"
                              y3="-1.053371"
                              z3="0.655443"/>
                        <atom elementType="P"
                              id="a3"
                              x3="3.155061"
                              y3="0.004408"
                              z3="0.010886"/>
                        <atom elementType="O"
                              id="a4"
                              x3="-1.723831"
                              y3="1.992687"
                              z3="-0.251305"/>
                        <atom elementType="O"
                              id="a5"
                              x3="3.881246"
                              y3="0.28442"
                              z3="1.345958"/>
                        <atom elementType="O"
                              id="a6"
                              x3="4.069226"
                              y3="-0.798878"
                              z3="-0.950783"/>
                        <atom elementType="O"
                              id="a7"
                              x3="0.48229"
                              y3="2.128402"
                              z3="-0.635774"/>
                        <atom elementType="O"
                              id="a8"
                              x3="2.805072"
                              y3="1.244841"
                              z3="-0.800548"/>
                        <atom elementType="N"
                              id="a9"
                              x3="-0.637015"
                              y3="0.093222"
                              z3="-0.564675"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-2.506153"
                              y3="-1.42417"
                              z3="-0.254168"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.973769"
                              y3="-0.237382"
                              z3="-0.306023"/>
                        <atom elementType="C"
                              id="a12"
                              x3="0.418514"
                              y3="-0.843543"
                              z3="-0.801066"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-2.62798"
                              y3="0.963325"
                              z3="-0.125428"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-0.517863"
                              y3="1.452128"
                              z3="-0.503505"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-3.9708"
                              y3="0.989401"
                              z3="0.133545"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-4.565164"
                              y3="-0.273208"
                              z3="0.19388"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-3.819101"
                              y3="-1.433355"
                              z3="0.000368"/>
                        <atom elementType="C"
                              id="a18"
                              x3="5.077349"
                              y3="1.104863"
                              z3="1.453039"/>
                        <atom elementType="C"
                              id="a19"
                              x3="4.700702"
                              y3="-2.049881"
                              z3="-0.594241"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.043816"
                              y3="-1.814403"
                              z3="-0.9662"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.996629"
                              y3="-0.570741"
                              z3="-1.681054"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-4.533989"
                              y3="1.89977"
                              z3="0.280888"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-4.301918"
                              y3="-2.400163"
                              z3="0.052902"/>
                        <atom elementType="H"
                              id="a24"
                              x3="5.388331"
                              y3="1.03275"
                              z3="2.488944"/>
                        <atom elementType="H"
                              id="a25"
                              x3="4.828849"
                              y3="2.13172"
                              z3="1.197187"/>
                        <atom elementType="H"
                              id="a26"
                              x3="5.852702"
                              y3="0.720483"
                              z3="0.793321"/>
                        <atom elementType="H"
                              id="a27"
                              x3="5.326065"
                              y3="-1.917682"
                              z3="0.28656"/>
                        <atom elementType="H"
                              id="a28"
                              x3="5.307613"
                              y3="-2.326674"
                              z3="-1.44908"/>
                        <atom elementType="H"
                              id="a29"
                              x3="3.939267"
                              y3="-2.805703"
                              z3="-0.410131"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.860577"
                              y3="1.647237"
                              z3="-0.726198"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a12" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a5 a18" order="S"/>
                        <bond atomRefs2="a6 a19" order="S"/>
                        <bond atomRefs2="a7 a14" order="S"/>
                        <bond atomRefs2="a8 a30" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a17" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a20" order="S"/>
                        <bond atomRefs2="a12 a21" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a22" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a17 a23" order="S"/>
                        <bond atomRefs2="a18 a26" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a19 a29" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                     </bondArray>
                     <formula concise="C9H11ClN2O5PS">
                        <atomArray count="9 11 1 2 5 1 1" elementType="C H Cl N O P S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">314.5984609999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H11ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4,14H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,15,17,12,16,13,11,14,1,10,9,7,8,5,6,4,3,2/E:(1,2)(15,16)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,11.2,13.1,18.4/rA:30ClSP4OOOO1ONN2C3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;;s3;s3;;s3;;;s9s10;s2s9;s4s11;s4s7s9;s13;s1s15;s10s16;s5;s6;s12;s12;s15;s17;s18;s18;s18;s19;s19;s19;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="-6.246722"
                              y3="-0.402794"
                              z3="0.511954"/>
                        <atom elementType="S"
                              id="a2"
                              x3="1.526643"
                              y3="-1.052833"
                              z3="0.655845"/>
                        <atom elementType="P"
                              id="a3"
                              x3="3.155405"
                              y3="0.004868"
                              z3="0.010818"/>
                        <atom elementType="O"
                              id="a4"
                              x3="-1.72372"
                              y3="1.992591"
                              z3="-0.250873"/>
                        <atom elementType="O"
                              id="a5"
                              x3="3.881802"
                              y3="0.284655"
                              z3="1.345876"/>
                        <atom elementType="O"
                              id="a6"
                              x3="4.069337"
                              y3="-0.79871"
                              z3="-0.950901"/>
                        <atom elementType="O"
                              id="a7"
                              x3="0.482325"
                              y3="2.128458"
                              z3="-0.634997"/>
                        <atom elementType="O"
                              id="a8"
                              x3="2.805276"
                              y3="1.245249"
                              z3="-0.800445"/>
                        <atom elementType="N"
                              id="a9"
                              x3="-0.636838"
                              y3="0.093192"
                              z3="-0.564175"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-2.505992"
                              y3="-1.424269"
                              z3="-0.254223"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.973639"
                              y3="-0.237466"
                              z3="-0.305824"/>
                        <atom elementType="C"
                              id="a12"
                              x3="0.418751"
                              y3="-0.843655"
                              z3="-0.800374"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-2.627929"
                              y3="0.963189"
                              z3="-0.125336"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-0.517827"
                              y3="1.451999"
                              z3="-0.503006"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-3.970804"
                              y3="0.98923"
                              z3="0.1333"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-4.565175"
                              y3="-0.273391"
                              z3="0.193378"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-3.818986"
                              y3="-1.433499"
                              z3="-0.000054"/>
                        <atom elementType="C"
                              id="a18"
                              x3="5.0778"
                              y3="1.105271"
                              z3="1.45264"/>
                        <atom elementType="C"
                              id="a19"
                              x3="4.69975"
                              y3="-2.050247"
                              z3="-0.594435"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.043827"
                              y3="-1.814492"
                              z3="-0.965048"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.996538"
                              y3="-0.571297"
                              z3="-1.680701"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-4.534017"
                              y3="1.899545"
                              z3="0.280602"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-4.301771"
                              y3="-2.400297"
                              z3="0.052252"/>
                        <atom elementType="H"
                              id="a24"
                              x3="5.388839"
                              y3="1.033507"
                              z3="2.48854"/>
                        <atom elementType="H"
                              id="a25"
                              x3="4.829198"
                              y3="2.132024"
                              z3="1.196499"/>
                        <atom elementType="H"
                              id="a26"
                              x3="5.853153"
                              y3="0.720799"
                              z3="0.792985"/>
                        <atom elementType="H"
                              id="a27"
                              x3="5.324058"
                              y3="-1.919034"
                              z3="0.287258"/>
                        <atom elementType="H"
                              id="a28"
                              x3="5.307584"
                              y3="-2.326734"
                              z3="-1.448703"/>
                        <atom elementType="H"
                              id="a29"
                              x3="3.937708"
                              y3="-2.805805"
                              z3="-0.411805"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.860764"
                              y3="1.647936"
                              z3="-0.725461"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a12" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a5 a18" order="S"/>
                        <bond atomRefs2="a6 a19" order="S"/>
                        <bond atomRefs2="a7 a14" order="S"/>
                        <bond atomRefs2="a8 a30" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a17" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a20" order="S"/>
                        <bond atomRefs2="a12 a21" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a22" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a17 a23" order="S"/>
                        <bond atomRefs2="a18 a26" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a19 a29" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                     </bondArray>
                     <formula concise="C9H11ClN2O5PS">
                        <atomArray count="9 11 1 2 5 1 1" elementType="C H Cl N O P S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">314.5984609999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H11ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4,14H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,15,17,12,16,13,11,14,1,10,9,7,8,5,6,4,3,2/E:(1,2)(15,16)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,11.2,13.1,18.4/rA:30ClSP4OOOO1ONN2C3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;;s3;s3;;s3;;;s9s10;s2s9;s4s11;s4s7s9;s13;s1s15;s10s16;s5;s6;s12;s12;s15;s17;s18;s18;s18;s19;s19;s19;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="-6.247305"
                              y3="-0.403123"
                              z3="0.508912"/>
                        <atom elementType="S"
                              id="a2"
                              x3="1.527516"
                              y3="-1.052057"
                              z3="0.657186"/>
                        <atom elementType="P"
                              id="a3"
                              x3="3.155888"
                              y3="0.005618"
                              z3="0.010775"/>
                        <atom elementType="O"
                              id="a4"
                              x3="-1.723524"
                              y3="1.99239"
                              z3="-0.249467"/>
                        <atom elementType="O"
                              id="a5"
                              x3="3.882999"
                              y3="0.285288"
                              z3="1.345579"/>
                        <atom elementType="O"
                              id="a6"
                              x3="4.069324"
                              y3="-0.798401"
                              z3="-0.951159"/>
                        <atom elementType="O"
                              id="a7"
                              x3="0.482527"
                              y3="2.128546"
                              z3="-0.632322"/>
                        <atom elementType="O"
                              id="a8"
                              x3="2.804981"
                              y3="1.245651"
                              z3="-0.800308"/>
                        <atom elementType="N"
                              id="a9"
                              x3="-0.636483"
                              y3="0.093095"
                              z3="-0.562468"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-2.505919"
                              y3="-1.424419"
                              z3="-0.254419"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.973492"
                              y3="-0.237609"
                              z3="-0.305146"/>
                        <atom elementType="C"
                              id="a12"
                              x3="0.419164"
                              y3="-0.843989"
                              z3="-0.7984"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-2.627911"
                              y3="0.962968"
                              z3="-0.124852"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-0.517615"
                              y3="1.451731"
                              z3="-0.500872"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-3.970992"
                              y3="0.988991"
                              z3="0.132677"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-4.565465"
                              y3="-0.273618"
                              z3="0.191868"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-3.819092"
                              y3="-1.433686"
                              z3="-0.001331"/>
                        <atom elementType="C"
                              id="a18"
                              x3="5.079077"
                              y3="1.105937"
                              z3="1.451152"/>
                        <atom elementType="C"
                              id="a19"
                              x3="4.698321"
                              y3="-2.050641"
                              z3="-0.594746"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.043864"
                              y3="-1.814763"
                              z3="-0.962304"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.996312"
                              y3="-0.572369"
                              z3="-1.679373"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-4.53429"
                              y3="1.899264"
                              z3="0.279765"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-4.301953"
                              y3="-2.400471"
                              z3="0.050186"/>
                        <atom elementType="H"
                              id="a24"
                              x3="5.390165"
                              y3="1.035556"
                              z3="2.487126"/>
                        <atom elementType="H"
                              id="a25"
                              x3="4.830648"
                              y3="2.132396"
                              z3="1.193647"/>
                        <atom elementType="H"
                              id="a26"
                              x3="5.854345"
                              y3="0.720486"
                              z3="0.791971"/>
                        <atom elementType="H"
                              id="a27"
                              x3="5.320201"
                              y3="-1.921069"
                              z3="0.288915"/>
                        <atom elementType="H"
                              id="a28"
                              x3="5.308427"
                              y3="-2.326101"
                              z3="-1.447719"/>
                        <atom elementType="H"
                              id="a29"
                              x3="3.935475"
                              y3="-2.806151"
                              z3="-0.415351"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.860219"
                              y3="1.648539"
                              z3="-0.723935"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a12" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a5 a18" order="S"/>
                        <bond atomRefs2="a6 a19" order="S"/>
                        <bond atomRefs2="a7 a14" order="S"/>
                        <bond atomRefs2="a8 a30" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a17" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a20" order="S"/>
                        <bond atomRefs2="a12 a21" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a22" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a17 a23" order="S"/>
                        <bond atomRefs2="a18 a26" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a19 a29" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                     </bondArray>
                     <formula concise="C9H11ClN2O5PS">
                        <atomArray count="9 11 1 2 5 1 1" elementType="C H Cl N O P S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">314.5984609999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H11ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4,14H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,15,17,12,16,13,11,14,1,10,9,7,8,5,6,4,3,2/E:(1,2)(15,16)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,11.2,13.1,18.4/rA:30ClSP4OOOO1ONN2C3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;;s3;s3;;s3;;;s9s10;s2s9;s4s11;s4s7s9;s13;s1s15;s10s16;s5;s6;s12;s12;s15;s17;s18;s18;s18;s19;s19;s19;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="-6.247243"
                              y3="-0.402785"
                              z3="0.509925"/>
                        <atom elementType="S"
                              id="a2"
                              x3="1.527334"
                              y3="-1.052638"
                              z3="0.656621"/>
                        <atom elementType="P"
                              id="a3"
                              x3="3.155685"
                              y3="0.005457"
                              z3="0.010588"/>
                        <atom elementType="O"
                              id="a4"
                              x3="-1.723553"
                              y3="1.992444"
                              z3="-0.249755"/>
                        <atom elementType="O"
                              id="a5"
                              x3="3.882498"
                              y3="0.285084"
                              z3="1.345574"/>
                        <atom elementType="O"
                              id="a6"
                              x3="4.069514"
                              y3="-0.79826"
                              z3="-0.951219"/>
                        <atom elementType="O"
                              id="a7"
                              x3="0.482411"
                              y3="2.128527"
                              z3="-0.63313"/>
                        <atom elementType="O"
                              id="a8"
                              x3="2.804678"
                              y3="1.24547"
                              z3="-0.800418"/>
                        <atom elementType="N"
                              id="a9"
                              x3="-0.636643"
                              y3="0.093086"
                              z3="-0.56287"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-2.50614"
                              y3="-1.424303"
                              z3="-0.254502"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.973654"
                              y3="-0.237518"
                              z3="-0.30541"/>
                        <atom elementType="C"
                              id="a12"
                              x3="0.41885"
                              y3="-0.844178"
                              z3="-0.798859"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-2.62795"
                              y3="0.963095"
                              z3="-0.124924"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-0.517721"
                              y3="1.451743"
                              z3="-0.501493"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-3.970967"
                              y3="0.989197"
                              z3="0.132959"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-4.56548"
                              y3="-0.273373"
                              z3="0.192333"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-3.819247"
                              y3="-1.433496"
                              z3="-0.001052"/>
                        <atom elementType="C"
                              id="a18"
                              x3="5.078811"
                              y3="1.105362"
                              z3="1.451366"/>
                        <atom elementType="C"
                              id="a19"
                              x3="4.699302"
                              y3="-2.050027"
                              z3="-0.594544"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.044382"
                              y3="-1.814868"
                              z3="-0.962668"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.995935"
                              y3="-0.572719"
                              z3="-1.679931"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-4.534176"
                              y3="1.899514"
                              z3="0.28021"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-4.302151"
                              y3="-2.400259"
                              z3="0.050678"/>
                        <atom elementType="H"
                              id="a24"
                              x3="5.38932"
                              y3="1.035387"
                              z3="2.487547"/>
                        <atom elementType="H"
                              id="a25"
                              x3="4.830922"
                              y3="2.131795"
                              z3="1.193224"/>
                        <atom elementType="H"
                              id="a26"
                              x3="5.854296"
                              y3="0.719269"
                              z3="0.792812"/>
                        <atom elementType="H"
                              id="a27"
                              x3="5.320561"
                              y3="-1.920069"
                              z3="0.289503"/>
                        <atom elementType="H"
                              id="a28"
                              x3="5.310143"
                              y3="-2.324922"
                              z3="-1.447181"/>
                        <atom elementType="H"
                              id="a29"
                              x3="3.936943"
                              y3="-2.806154"
                              z3="-0.415694"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.859788"
                              y3="1.648125"
                              z3="-0.724104"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a12" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a4 a14" order="S"/>
                        <bond atomRefs2="a5 a18" order="S"/>
                        <bond atomRefs2="a6 a19" order="S"/>
                        <bond atomRefs2="a7 a14" order="S"/>
                        <bond atomRefs2="a8 a30" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a14" order="S"/>
                        <bond atomRefs2="a10 a17" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a20" order="S"/>
                        <bond atomRefs2="a12 a21" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a22" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a17 a23" order="S"/>
                        <bond atomRefs2="a18 a26" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a19 a29" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                     </bondArray>
                     <formula concise="C9H11ClN2O5PS">
                        <atomArray count="9 11 1 2 5 1 1" elementType="C H Cl N O P S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">314.5984609999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H11ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4,14H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,15,17,12,16,13,11,14,1,10,9,7,8,5,6,4,3,2/E:(1,2)(15,16)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,11.2,13.1,18.4/rA:30ClSP4OOOO1ONN2C3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;;s3;s3;;s3;;;s9s10;s2s9;s4s11;s4s7s9;s13;s1s15;s10s16;s5;s6;s12;s12;s15;s17;s18;s18;s18;s19;s19;s19;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2034.967883560323</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2034.967701295946</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2034.960129194623</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2034.966793613801</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2034.965486929893</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2034.967885331270</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2034.967915074010</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2034.967925062968</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2034.967926467806</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2034.967926766935</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2034.967927196760</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2034.967927183073</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2034.967927077854</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl S P O O O O O N N C C C C C C C C C H H H H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="30">0.463351 0.495981 0.109691 0.390600 0.121104 0.132709 0.220848 0.196586 0.271774 0.186941 -0.242971 -0.231651 -0.174530 -0.454899 0.027175 -0.399615 -0.088581 0.000320 -0.018747 0.028863 0.016755 0.043887 0.028819 0.023899 0.016894 0.010078 0.009047 0.024402 0.008430 -0.217160</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl S P O O O O O N N C C C C C C C C C H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="30">17.0054 16.0426 14.1986 8.1927 8.2865 8.2585 8.3532 8.3328 7.0895 7.3386 5.7704 6.1209 5.8585 5.5627 6.1256 5.8980 6.0196 6.1293 6.1205 0.8373 0.8315 0.8412 0.8679 0.8533 0.8561 0.8747 0.8737 0.8512 0.8759 0.7331</array>
                     <array dataType="xsd:double" dictRef="o:za" size="30">17.0000 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="30">-0.0054 -0.0426 0.8014 -0.1927 -0.2865 -0.2585 -0.3532 -0.3328 -0.0895 -0.3386 0.2296 -0.1209 0.1415 0.4373 -0.1256 0.1020 -0.0196 -0.1293 -0.1205 0.1627 0.1685 0.1588 0.1321 0.1467 0.1439 0.1253 0.1263 0.1488 0.1241 0.2669</array>
                     <array dataType="xsd:double" dictRef="o:va" size="30">1.2911 2.3233 5.4560 2.2843 2.2125 2.2115 2.1652 2.2649 3.2375 3.0566 3.9259 3.9246 3.9238 4.3002 4.0272 3.9545 4.1024 3.8200 3.8237 1.0205 0.9937 1.0051 1.0118 0.9844 0.9888 0.9860 0.9856 0.9872 0.9935 1.1005</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="30">1.2911 2.3233 5.4560 2.2843 2.2125 2.2115 2.1652 2.2649 3.2375 3.0566 3.9259 3.9246 3.9238 4.3002 4.0272 3.9545 4.1024 3.8200 3.8237 1.0205 0.9937 1.0051 1.0118 0.9844 0.9888 0.9860 0.9856 0.9872 0.9935 1.1005</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="30">0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -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="32">1.1266 1.1947 0.9457 1.3147 1.3274 1.4282 1.0219 1.1885 0.8313 0.8407 1.7963 0.2629 0.7663 1.0561 0.9308 1.2107 1.4246 1.4767 1.3288 0.9666 0.9615 1.4644 1.3845 0.9361 1.4008 0.9892 0.9696 0.9748 0.9761 0.9768 0.9712 0.9730</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="32">0 15 1 2 1 11 2 4 2 5 2 7 3 12 3 13 4 17 5 18 6 13 6 29 7 29 8 10 8 11 8 13 9 10 9 16 10 12 11 19 11 20 12 14 14 15 14 21 15 16 16 22 17 23 17 24 17 25 18 26 18 27 18 28</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="30">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl S P O O O O O N N C C C C C C C C C H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="30">-0.005400 -0.042640 0.801366 -0.192717 -0.286540 -0.258451 -0.353221 -0.332835 -0.089510 -0.338579 0.229587 -0.120930 0.141531 0.437341 -0.125641 0.101996 -0.019619 -0.129289 -0.120516 0.162717 0.168520 0.158829 0.132070 0.146660 0.143877 0.125324 0.126251 0.148835 0.124115 0.266867</array>
                  </module>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
                            size="776"
                            units="nonsi:electronvolt">-2768.1246 -2425.3991 -2107.8570 -529.4695 -528.9340 -528.8782 -528.4058 -527.4994 -398.4894 -396.4254 -288.4974 -286.3877 -285.5990 -285.4573 -285.2327 -285.2167 -284.9402 -284.3015 -284.0999 -263.3835 -223.9415 -202.2326 -201.9772 -201.9687 -189.1310 -168.2508 -168.1651 -168.0199 -138.8813 -138.8515 -138.8321 -38.8468 -37.8046 -36.2135 -36.1436 -35.6690 -34.4365 -32.8964 -30.3165 -29.5314 -28.7807 -27.7323 -27.0175 -26.7439 -26.2999 -24.9563 -24.3256 -23.8309 -23.5210 -22.2219 -21.8509 -21.5635 -21.3448 -21.2771 -20.7866 -20.3297 -19.9542 -19.7513 -19.5176 -19.2429 -19.1845 -18.9318 -18.6436 -18.3525 -18.1219 -17.8581 -17.6623 -17.3971 -17.1593 -17.0944 -16.8318 -16.4961 -16.1700 -16.0353 -15.6882 -15.6294 -15.3960 -14.6720 -14.3687 -14.2219 -13.7174 -13.5727 -12.0233 -2.6030 -2.4766 -1.7582 -1.6247 -0.7082 -0.4620 -0.3732 0.0794 0.1386 0.3708 0.5166 0.7123 1.1951 1.3107 1.5005 1.7150 1.8070 1.9529 2.0533 2.2021 2.2592 2.3794 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         <module dictRef="cc:finalization" id="finalization">
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                        z3="1.345406"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.069733"
                        y3="-0.798278"
                        z3="-0.951335"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.482465"
                        y3="2.128432"
                        z3="-0.633145"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.804401"
                        y3="1.245076"
                        z3="-0.800804"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.636759"
                        y3="0.093077"
                        z3="-0.562895"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-2.506365"
                        y3="-1.424177"
                        z3="-0.25445"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.973791"
                        y3="-0.237426"
                        z3="-0.30539"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.418506"
                        y3="-0.844372"
                        z3="-0.799132"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.627981"
                        y3="0.963236"
                        z3="-0.12482"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.517684"
                        y3="1.451742"
                        z3="-0.501361"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.970989"
                        y3="0.989425"
                        z3="0.133158"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.565556"
                        y3="-0.273104"
                        z3="0.192582"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.819452"
                        y3="-1.433289"
                        z3="-0.000872"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.078489"
                        y3="1.105022"
                        z3="1.451326"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.700295"
                        y3="-2.049586"
                        z3="-0.594385"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.044923"
                        y3="-1.814987"
                        z3="-0.962842"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.995479"
                        y3="-0.573028"
                        z3="-1.680324"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.534133"
                        y3="1.89979"
                        z3="0.280462"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.302436"
                        y3="-2.400022"
                        z3="0.050917"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.388333"
                        y3="1.035757"
                        z3="2.48776"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.831026"
                        y3="2.131332"
                        z3="1.192272"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.854302"
                        y3="0.718218"
                        z3="0.793576"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.320297"
                        y3="-1.919454"
                        z3="0.290528"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.312515"
                        y3="-2.323515"
                        z3="-1.446351"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.938414"
                        y3="-2.806506"
                        z3="-0.41689"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.859554"
                        y3="1.64776"
                        z3="-0.724432"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
               </bondArray>
               <formula concise="C9H11ClN2O5PS">
                  <atomArray count="9 11 1 2 5 1 1" elementType="C H Cl N O P S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">314.5984609999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H11ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4,14H,5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,15,17,12,16,13,11,14,1,10,9,7,8,5,6,4,3,2/E:(1,2)(15,16)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,11.2,13.1,18.4/rA:30ClSP4OOOO1ONN2C3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;;s3;s3;;s3;;;s9s10;s2s9;s4s11;s4s7s9;s13;s1s15;s10s16;s5;s6;s12;s12;s15;s17;s18;s18;s18;s19;s19;s19;s8;/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">-2034.95398659</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1935.62311103</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3970.57709762</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6625.95603501</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2655.37893739</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4064.56885893</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2029.61487234</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00263060</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">82.999981595558</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">82.999981595558</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">165.999963191115</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-133.689887897098</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
                            size="776"
                            units="nonsi:electronvolt">-2768.1305 -2425.3998 -2107.8494 -529.4649 -528.9267 -528.8706 -528.4036 -527.5017 -398.4892 -396.4289 -288.5004 -286.3812 -285.6038 -285.4627 -285.2267 -285.2141 -284.9386 -284.3046 -284.1055 -263.3911 -223.9468 -202.2398 -201.9849 -201.9763 -189.1249 -168.2558 -168.1696 -168.0255 -138.8751 -138.8449 -138.8261 -38.8234 -37.7901 -36.2014 -36.1288 -35.6555 -34.4247 -32.8958 -30.3396 -29.5622 -28.7840 -27.7173 -27.0168 -26.7358 -26.2923 -24.9476 -24.3220 -23.8166 -23.5158 -22.2121 -21.8468 -21.5562 -21.3297 -21.2741 -20.7772 -20.3288 -19.9536 -19.7443 -19.5042 -19.2384 -19.1862 -18.9292 -18.6337 -18.3522 -18.1236 -17.8614 -17.6678 -17.3947 -17.1635 -17.0911 -16.8264 -16.4815 -16.1786 -16.0452 -15.6826 -15.6313 -15.3957 -14.6797 -14.3777 -14.2285 -13.7194 -13.5760 -12.0242 -2.6057 -2.4620 -1.7562 -1.6196 -0.7073 -0.4614 -0.3808 0.0899 0.1474 0.3772 0.5275 0.7098 1.1900 1.3170 1.4947 1.7141 1.8060 1.9647 2.0605 2.1987 2.2551 2.3752 2.5262 2.5606 2.7872 2.8074 3.2137 3.3772 3.7845 3.8250 4.1734 4.3407 4.4987 4.5303 4.8263 5.0253 5.1960 5.2938 5.3811 5.4435 5.6566 5.7036 5.9215 5.9593 6.1799 6.3276 6.5040 6.6983 6.7887 6.8935 7.0738 7.3983 7.4568 7.6121 7.8574 7.9676 8.0847 8.1481 8.2372 8.2549 8.5976 8.6281 8.8672 9.1356 9.2412 9.3716 9.7442 9.7673 9.9633 10.0224 10.1529 10.2101 10.4013 10.6072 10.7565 10.8389 10.9041 11.0643 11.2198 11.2601 11.3072 11.4684 11.6090 11.6967 11.7579 11.8445 11.9535 12.0976 12.3278 12.5955 12.7161 13.0084 13.2798 13.4856 13.5824 13.6821 14.0792 14.3449 14.4739 14.6406 14.7618 14.8377 15.1091 15.3681 15.4835 15.6177 15.7403 15.8127 15.9449 16.1118 16.5378 16.6906 16.8013 17.1070 17.2747 17.4351 17.5414 17.8114 17.9750 18.1279 18.3635 18.4681 18.6563 18.9085 19.2467 19.2664 19.5241 19.6024 19.8117 19.8810 20.3772 20.6661 20.7899 20.8740 21.1388 21.3554 21.4327 21.5553 21.8979 22.0754 22.3267 22.6501 22.8155 22.8750 22.9357 23.1916 23.3467 23.5225 23.7605 23.9235 24.1080 24.3936 24.5563 24.8520 25.2339 25.3110 25.4026 25.5595 25.6991 25.8589 26.1796 26.3488 26.5995 26.6669 26.8964 27.2879 27.5202 27.5873 28.1698 28.4056 28.4770 28.5807 28.8573 28.9166 29.2012 29.2965 29.5744 29.7350 30.0703 30.2990 30.5921 30.9617 31.3863 31.4649 31.7284 31.9854 32.7402 32.9232 33.2262 33.3997 33.7062 33.8602 34.3141 34.4710 34.9091 35.1893 35.2824 35.5275 35.6054 35.9805 36.0222 36.2297 36.3784 36.4788 36.6322 37.2112 37.4389 37.6544 37.7369 37.8176 37.9327 38.0147 38.3268 38.4043 38.6796 39.0902 39.1835 39.4139 39.6575 40.0805 40.1779 40.2086 40.4035 40.4665 40.6510 40.8967 41.2484 41.4344 41.6765 41.8841 41.9568 42.3444 42.4170 42.8310 43.2796 43.3535 43.4938 43.7493 43.8852 44.0538 44.4448 44.5337 44.7480 45.0413 45.2355 45.5056 45.5541 46.1571 46.3321 46.6804 47.0414 47.3544 47.4756 47.6305 47.9780 48.2483 48.4891 48.7294 48.9924 49.2261 49.4634 49.5210 49.7071 49.8679 50.3221 50.4293 50.8599 50.9232 51.0686 51.4634 51.6677 51.9203 52.0725 52.3330 52.6001 52.8842 53.1942 53.3806 53.7984 53.9674 54.0935 54.5612 54.7094 55.4354 55.7480 56.0252 56.1799 56.3166 56.7209 56.8239 56.9809 57.2097 57.3253 57.6950 58.1896 58.4511 58.7224 59.1245 59.2108 59.3601 59.5728 60.0405 60.2048 60.3522 60.8725 61.2141 61.5068 61.7964 61.8846 62.0728 62.2746 62.7778 63.0891 63.7120 63.9107 64.2036 64.6579 65.2586 65.6492 65.9210 66.2207 66.3459 66.6040 66.6759 67.0702 67.5002 67.6521 67.7190 68.0584 68.8251 68.9613 69.5401 69.7152 70.1632 70.4921 71.1615 71.2454 71.5427 71.9077 72.1606 72.3637 72.4070 72.8481 73.2938 73.7180 73.9414 74.1460 74.4044 74.8653 75.0666 75.1966 75.4836 75.7804 76.0235 76.3904 76.5279 76.7691 76.9143 77.1822 77.3972 77.5648 77.7185 78.0083 78.0867 78.1791 78.1865 78.5277 78.6033 79.0755 79.3353 79.8290 79.9937 80.1392 80.5047 80.5311 80.7386 81.0734 81.2467 81.5742 81.6122 81.7621 81.8926 82.2232 82.2608 82.6977 82.7882 82.8824 82.9431 83.5593 83.7055 83.8228 84.1619 84.4355 84.8001 85.1187 85.1669 85.4011 85.6034 85.7569 86.0144 86.5849 86.7687 87.0749 87.2612 87.7076 87.9616 88.2695 88.5474 88.6876 88.7473 89.0336 89.2114 89.5255 89.6267 89.8036 90.0597 90.2187 90.3700 90.7335 90.9507 91.8973 92.0342 92.3625 92.5247 92.7888 92.9143 93.1523 93.2668 93.5832 93.8051 93.8814 94.3395 94.3728 94.8813 95.2308 95.5881 96.1438 96.3050 96.4614 96.5014 96.6887 97.1631 97.4433 97.5885 97.7848 97.8388 98.0914 98.3790 98.6602 99.0801 99.5681 99.7253 100.1514 100.7415 101.1397 101.3412 101.4732 101.8645 102.1581 102.5348 102.5924 102.9749 103.1435 103.1679 103.5432 103.6418 103.7460 104.0342 104.3595 104.7345 105.0474 105.3329 106.2329 106.9989 107.0484 107.4690 107.5907 107.9451 108.2161 108.4076 108.6563 108.7580 109.0516 109.2826 109.3692 109.7289 110.0698 110.1594 110.5583 110.8703 111.1511 111.3440 112.0373 112.5654 112.6522 112.8905 112.9958 113.0555 113.3024 113.6104 114.0291 114.2298 114.9320 115.6443 116.1422 116.8012 117.1552 117.7904 117.9018 118.8143 119.4097 119.9992 120.3255 120.5415 120.5739 120.9703 121.5072 121.9452 122.2194 122.3940 122.6168 123.0246 123.3924 123.8431 125.9057 127.2905 127.7371 127.9849 128.4759 128.9516 129.0744 129.7007 129.9811 130.6724 131.1969 131.3717 132.2165 132.2470 132.5539 132.7372 132.8028 133.3843 133.5121 134.1724 134.6216 135.3730 135.4255 135.7920 135.8492 136.2685 136.3582 136.7988 137.0391 137.3499 137.9847 138.0713 138.4050 138.7357 139.5217 139.9283 140.3546 140.4039 140.4784 140.9390 141.7107 141.8849 142.1953 142.3534 142.5700 142.7958 142.9478 143.3804 143.4572 143.6827 143.9197 144.0931 144.4016 144.4963 144.8809 145.9581 146.0891 146.6747 146.8843 147.2781 147.7894 147.9134 147.9972 148.8537 149.1928 149.2453 149.8941 150.6246 150.7609 151.0811 151.3435 151.5697 151.7473 152.5163 152.7598 153.3467 154.4190 156.0823 156.1611 157.0395 157.5566 158.8761 159.9147 160.4493 160.5691 160.8279 161.9814 162.5601 162.9530 163.7464 163.8514 164.8486 165.8714 166.8377 167.9988 169.1973 169.5883 170.9270 172.6026 173.3394 173.8521 175.1859 175.6612 176.8022 177.3197 178.3433 179.1763 179.3798 180.4983 180.5947 182.4100 182.4769 183.0108 183.3253 183.9890 184.1303 184.4961 184.9525 185.9471 186.0149 186.2821 187.2799 188.3871 188.8870 190.4769 191.2866 193.2841 193.9353 194.6621 195.9283 196.8549 196.9590 198.2248 202.5997 203.2080 210.0419 212.1340 218.8242 220.0809 220.6711 224.4729 226.7275 231.5298 233.6878 243.0648 252.7698 256.2306 292.1371 294.5129 309.8152 456.6575 525.0760 615.7981 624.3617 630.1935 631.9458 636.3722 637.6921 638.0714 640.6024 645.9493 710.2895 885.4040 900.6068 1192.2823 1194.6793 1198.7144 1203.5878 1204.4478</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl S P O O O O O N N C C C C C C C C C H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="30">-0.004300 -0.041323 0.800820 -0.192596 -0.286903 -0.258480 -0.353623 -0.334794 -0.089838 -0.338957 0.230254 -0.120042 0.140550 0.436852 -0.125299 0.101688 -0.019740 -0.129856 -0.122132 0.162117 0.169012 0.158927 0.132022 0.146635 0.143650 0.126597 0.127685 0.148979 0.124518 0.267578</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl S P O O O O O N N C C C C C C C C C H H H H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="30">0.467107 0.501530 0.109111 0.388551 0.119254 0.131818 0.220938 0.194847 0.271420 0.186736 -0.242653 -0.235456 -0.172782 -0.454412 0.026992 -0.402893 -0.088741 0.001074 -0.017932 0.029207 0.017080 0.044229 0.029164 0.023845 0.016664 0.010422 0.009229 0.024436 0.008414 -0.217196</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl S P O O O O O N N C C C C C C C C C H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="30">17.0043 16.0413 14.1992 8.1926 8.2869 8.2585 8.3536 8.3348 7.0898 7.3390 5.7697 6.1200 5.8595 5.5631 6.1253 5.8983 6.0197 6.1299 6.1221 0.8379 0.8310 0.8411 0.8680 0.8534 0.8563 0.8734 0.8723 0.8510 0.8755 0.7324</array>
                     <array dataType="xsd:double" dictRef="o:za" size="30">17.0000 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="30">-0.0043 -0.0413 0.8008 -0.1926 -0.2869 -0.2585 -0.3536 -0.3348 -0.0898 -0.3390 0.2303 -0.1200 0.1405 0.4369 -0.1253 0.1017 -0.0197 -0.1299 -0.1221 0.1621 0.1690 0.1589 0.1320 0.1466 0.1437 0.1266 0.1277 0.1490 0.1245 0.2676</array>
                     <array dataType="xsd:double" dictRef="o:va" size="30">1.2933 2.3263 5.4571 2.2840 2.2110 2.2120 2.1655 2.2625 3.2378 3.0564 3.9244 3.9248 3.9241 4.3017 4.0269 3.9550 4.1025 3.8193 3.8227 1.0211 0.9937 1.0051 1.0118 0.9845 0.9889 0.9860 0.9854 0.9873 0.9933 1.0995</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="30">1.2933 2.3263 5.4571 2.2840 2.2110 2.2120 2.1655 2.2625 3.2378 3.0564 3.9244 3.9248 3.9241 4.3017 4.0269 3.9550 4.1025 3.8193 3.8227 1.0211 0.9937 1.0051 1.0118 0.9845 0.9889 0.9860 0.9854 0.9873 0.9933 1.0995</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="30">0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -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="32">1.1279 1.1962 0.9473 1.3134 1.3285 1.4258 1.0216 1.1889 0.8309 0.8402 1.7952 0.2646 0.7637 1.0561 0.9291 1.2121 1.4243 1.4766 1.3284 0.9666 0.9614 1.4650 1.3837 0.9359 1.4007 0.9893 0.9696 0.9750 0.9756 0.9760 0.9711 0.9733</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="32">0 15 1 2 1 11 2 4 2 5 2 7 3 12 3 13 4 17 5 18 6 13 6 29 7 29 8 10 8 11 8 13 9 10 9 16 10 12 11 19 11 20 12 14 14 15 14 21 15 16 16 22 17 23 17 24 17 25 18 26 18 27 18 28</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.013895971</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2034.967926842473</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">29.47072 -26.21541 3.25531 -3.57025 2.75375 -0.81649 -0.87960 1.00721 0.12761</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">3.35857</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">8.53680</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">325.68</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-2034.96792684</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.21493822</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01620459</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">-2034.73395149</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.01903713</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.21493822</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.23397535</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-2034.73395149</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-2034.73300728</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-2034.73300728</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.06653453</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-2034.79954180</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.16838504</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
