<?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:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" 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="gaussian.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">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Oct-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">25-Dec-2016</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">46</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">46</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">504</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H19N3O5S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">SP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#B3LYP/6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF=Tight</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Pop=(CHelpG,Dipole,Regular)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Iop(6/33=2)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gfinput</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol" formalCharge="0" id="zmat" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S" id="a1" x3="0.44012" y3="-1.39495" z3="0.33277"/>
                  <atom elementType="O" id="a2" x3="1.79425" y3="2.65394" z3="-1.11954"/>
                  <atom elementType="O" id="a3" x3="-2.29848" y3="2.61702" z3="1.21627"/>
                  <atom elementType="O" id="a4" x3="4.80872" y3="1.78721" z3="0.0861"/>
                  <atom elementType="O" id="a5" x3="4.86719" y3="0.5851" z3="-1.83623"/>
                  <atom elementType="O" id="a6" x3="-5.81339" y3="-3.38475" z3="0.11243"/>
                  <atom elementType="N" id="a7" x3="2.14326" y3="0.71708" z3="0.22852"/>
                  <atom elementType="N" id="a8" x3="-1.00779" y3="1.36901" z3="-0.20331"/>
                  <atom elementType="N" id="a9" x3="-4.3449" y3="2.80735" z3="-0.36455"/>
                  <atom elementType="C" id="a10" x3="0.99242" y3="0.22457" z3="0.98359"/>
                  <atom elementType="C" id="a11" x3="0.2187" y3="1.50458" z3="0.5385"/>
                  <atom elementType="C" id="a12" x3="1.49311" y3="1.81548" z3="-0.29821"/>
                  <atom elementType="C" id="a13" x3="3.29549" y3="-0.00526" z3="-0.13325"/>
                  <atom elementType="C" id="a14" x3="2.1113" y3="-2.15603" z3="0.54652"/>
                  <atom elementType="C" id="a15" x3="3.30496" y3="-1.34821" z3="0.05233"/>
                  <atom elementType="C" id="a16" x3="-2.16087" y3="1.94138" z3="0.19447"/>
                  <atom elementType="C" id="a17" x3="4.44494" y3="0.86949" z3="-0.69261"/>
                  <atom elementType="C" id="a18" x3="-3.38734" y3="1.67689" z3="-0.70538"/>
                  <atom elementType="C" id="a19" x3="4.48202" y3="-2.20816" z3="-0.19596"/>
                  <atom elementType="C" id="a20" x3="-4.01827" y3="0.32612" z3="-0.4529"/>
                  <atom elementType="C" id="a21" x3="5.71427" y3="-2.11328" z3="0.33026"/>
                  <atom elementType="C" id="a22" x3="-4.43943" y3="-0.45621" z3="-1.53845"/>
                  <atom elementType="C" id="a23" x3="-4.20449" y3="-0.16189" z3="0.84936"/>
                  <atom elementType="C" id="a24" x3="6.23611" y3="-1.08879" z3="1.29339"/>
                  <atom elementType="C" id="a25" x3="-5.03651" y3="-1.69411" z3="-1.33384"/>
                  <atom elementType="C" id="a26" x3="-4.80386" y3="-1.39816" z3="1.06406"/>
                  <atom elementType="C" id="a27" x3="-5.22372" y3="-2.16981" z3="-0.02888"/>
                  <atom elementType="H" id="a28" x3="-5.89126" y3="-3.60761" z3="1.05144"/>
                  <atom elementType="H" id="a29" x3="-0.9939" y3="0.84188" z3="-1.06748"/>
                  <atom elementType="H" id="a30" x3="-4.12969" y3="3.08852" z3="0.60841"/>
                  <atom elementType="H" id="a31" x3="-4.20331" y3="3.62779" z3="-0.96067"/>
                  <atom elementType="H" id="a32" x3="-5.3216" y3="2.51551" z3="-0.44276"/>
                  <atom elementType="H" id="a33" x3="1.18522" y3="0.14265" z3="2.05577"/>
                  <atom elementType="H" id="a34" x3="0.0423" y3="2.20021" z3="1.35943"/>
                  <atom elementType="H" id="a35" x3="2.22984" y3="-2.41997" z3="1.60348"/>
                  <atom elementType="H" id="a36" x3="2.05794" y3="-3.09937" z3="-0.00642"/>
                  <atom elementType="H" id="a37" x3="-3.1321" y3="1.78439" z3="-1.75986"/>
                  <atom elementType="H" id="a38" x3="4.2816" y3="-3.07561" z3="-0.82824"/>
                  <atom elementType="H" id="a39" x3="6.42988" y3="-2.88301" z3="0.03971"/>
                  <atom elementType="H" id="a40" x3="-4.29802" y3="-0.09537" z3="-2.55299"/>
                  <atom elementType="H" id="a41" x3="-3.8786" y3="0.4216" z3="1.70528"/>
                  <atom elementType="H" id="a42" x3="6.61302" y3="-1.57745" z3="2.20136"/>
                  <atom elementType="H" id="a43" x3="7.08591" y3="-0.54715" z3="0.85863"/>
                  <atom elementType="H" id="a44" x3="5.48357" y3="-0.3489" z3="1.56699"/>
                  <atom elementType="H" id="a45" x3="-5.36122" y3="-2.30275" z3="-2.17067"/>
                  <atom elementType="H" id="a46" x3="-4.94141" y3="-1.76749" z3="2.07621"/>
               </atomArray>
               <bondArray/>
               <formula concise="C18H19N3O5S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">370.2746999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
            <formula convention="iupac:inchi" inline="InChI=1/18C.3N.5O.S.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;7;8;9;2;3;4;5;6;1;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4401,-1.3949,.3328;1.7942,2.6539,-1.1195;-2.2985,2.617,1.2163;4.8087,1.7872,.0861;4.8672,.5851,-1.8362;-5.8134,-3.3847,.1124;2.1433,.7171,.2285;-1.0078,1.369,-.2033;-4.3449,2.8074,-.3645;.9924,.2246,.9836;.2187,1.5046,.5385;1.4931,1.8155,-.2982;3.2955,-.0053,-.1333;2.1113,-2.156,.5465;3.305,-1.3482,.0523;-2.1609,1.9414,.1945;4.4449,.8695,-.6926;-3.3873,1.6769,-.7054;4.482,-2.2082,-.196;-4.0183,.3261,-.4529;5.7143,-2.1133,.3303;-4.4394,-.4562,-1.5385;-4.2045,-.1619,.8494;6.2361,-1.0888,1.2934;-5.0365,-1.6941,-1.3338;-4.8039,-1.3982,1.0641;-5.2237,-2.1698,-.0289;-5.8913,-3.6076,1.0514;-.9939,.8419,-1.0675;-4.1297,3.0885,.6084;-4.2033,3.6278,-.9607;-5.3216,2.5155,-.4428;1.1852,.1426,2.0558;.0423,2.2002,1.3594;2.2298,-2.42,1.6035;2.0579,-3.0994,-.0064;-3.1321,1.7844,-1.7599;4.2816,-3.0756,-.8282;6.4299,-2.883,.0397;-4.298,-.0954,-2.553;-3.8786,.4216,1.7053;6.613,-1.5775,2.2014;7.0859,-.5472,.8586;5.4836,-.3489,1.567;-5.3612,-2.3028,-2.1707;-4.9414,-1.7675,2.0762;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=mol.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=64</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=64Gb</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#B3LYP/6-31G(d,p) SCF=Tight Pop=(CHelpG,Dipole,Regular) Iop(6/33=2) gf</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,24=10,25=1,30=1,74=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,32=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/15=24,20=3,28=1,33=2/1,2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">remark line goes here</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">504</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <list cmlx:templateRef="symmadapt">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">504</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">913</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">504</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">2594.4314505770</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="0.44012" y3="-1.394949" z3="0.332769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.79425" y3="2.653942" z3="-1.119542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-2.298481" y3="2.617022" z3="1.216265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.808724" y3="1.787211" z3="0.086101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.867191" y3="0.585098" z3="-1.836231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-5.813388" y3="-3.384748" z3="0.11243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.143262" y3="0.717079" z3="0.228516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-1.007787" y3="1.369013" z3="-0.203314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-4.344899" y3="2.807351" z3="-0.364553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="0.992422" y3="0.224569" z3="0.98359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="0.2187" y3="1.50458" z3="0.538502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="1.493109" y3="1.81548" z3="-0.298209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="3.295488" y3="-0.005256" z3="-0.133246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="2.111304" y3="-2.156029" z3="0.546522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.304959" y3="-1.34821" z3="0.052333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-2.160871" y3="1.941381" z3="0.194471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="4.444939" y3="0.869494" z3="-0.692609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-3.387338" y3="1.676889" z3="-0.705382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="4.482023" y3="-2.208163" z3="-0.195958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-4.018267" y3="0.326117" z3="-0.452899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="5.714268" y3="-2.11328" z3="0.330262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-4.439428" y3="-0.456214" z3="-1.538447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-4.204489" y3="-0.161893" z3="0.849363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="6.23611" y3="-1.088792" z3="1.293393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-5.036512" y3="-1.694111" z3="-1.333836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-4.803858" y3="-1.398157" z3="1.064063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="-5.223722" y3="-2.169805" z3="-0.028879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-5.89126" y3="-3.607611" z3="1.051444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-0.993902" y3="0.841879" z3="-1.067479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-4.129695" y3="3.088521" z3="0.608411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-4.203305" y3="3.627785" z3="-0.960672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="-5.321599" y3="2.515513" z3="-0.442758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="1.185221" y3="0.142648" z3="2.055773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="0.042303" y3="2.20021" z3="1.359433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="2.22984" y3="-2.419965" z3="1.603484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="2.057941" y3="-3.099366" z3="-0.006417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-3.132099" y3="1.784385" z3="-1.759859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="4.281598" y3="-3.075614" z3="-0.828236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="6.429875" y3="-2.883013" z3="0.039707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="-4.298022" y3="-0.095369" z3="-2.552992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="-3.878604" y3="0.421601" z3="1.705277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="6.613022" y3="-1.577446" z3="2.201359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="7.085907" y3="-0.547153" z3="0.858625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="5.483568" y3="-0.348903" z3="1.566988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a45" x3="-5.36122" y3="-2.302752" z3="-2.170665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a46" x3="-4.94141" y3="-1.767487" z3="2.076212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">370.2746999999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.3N.5O.S.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;7;8;9;2;3;4;5;6;1;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4401,-1.3949,.3328;1.7942,2.6539,-1.1195;-2.2985,2.617,1.2163;4.8087,1.7872,.0861;4.8672,.5851,-1.8362;-5.8134,-3.3847,.1124;2.1433,.7171,.2285;-1.0078,1.369,-.2033;-4.3449,2.8074,-.3646;.9924,.2246,.9836;.2187,1.5046,.5385;1.4931,1.8155,-.2982;3.2955,-.0053,-.1332;2.1113,-2.156,.5465;3.305,-1.3482,.0523;-2.1609,1.9414,.1945;4.4449,.8695,-.6926;-3.3873,1.6769,-.7054;4.482,-2.2082,-.196;-4.0183,.3261,-.4529;5.7143,-2.1133,.3303;-4.4394,-.4562,-1.5384;-4.2045,-.1619,.8494;6.2361,-1.0888,1.2934;-5.0365,-1.6941,-1.3338;-4.8039,-1.3982,1.0641;-5.2237,-2.1698,-.0289;-5.8913,-3.6076,1.0514;-.9939,.8419,-1.0675;-4.1297,3.0885,.6084;-4.2033,3.6278,-.9607;-5.3216,2.5155,-.4428;1.1852,.1426,2.0558;.0423,2.2002,1.3594;2.2298,-2.42,1.6035;2.0579,-3.0994,-.0064;-3.1321,1.7844,-1.7599;4.2816,-3.0756,-.8282;6.4299,-2.883,.0397;-4.298,-.0954,-2.553;-3.8786,.4216,1.7053;6.613,-1.5774,2.2014;7.0859,-.5472,.8586;5.4836,-.3489,1.567;-5.3612,-2.3028,-2.1707;-4.9414,-1.7675,2.0762;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 4.509589 0.000000 4.937247 4.712516 0.000000 5.410332 3.360335 7.244185 0.000000 5.312636 3.773158 8.049429 2.268007 0.000000 6.566141 9.790796 7.042320 11.814361 11.559919 0.000000 2.715184 2.385479 4.930975 2.875787 3.420583 8.952471 0.000000 3.165960 3.215887 2.288804 5.838703 6.147870 6.766959 3.246630 0.000000 6.406402 6.187301 2.592882 9.221312 9.589935 6.381697 6.842310 3.637462 0.000000 1.830695 3.311789 4.075293 4.220367 4.805747 7.752750 1.461895 2.592167 6.080728 0.000000 2.915239 2.559785 2.834271 4.620916 5.300309 7.776449 2.102424 1.439771 4.831062 1.560505 0.000000 3.437117 1.211731 4.160800 3.337933 3.906889 8.977522 1.380805 2.542207 5.922039 2.103496 1.555912 0.000000 3.209602 3.209023 6.323766 2.356042 2.391428 9.718690 1.407219 4.517931 8.144923 2.569875 3.492488 2.567268 0.000000 1.848726 5.100207 6.532746 4.799709 4.559189 8.031123 2.890830 4.766225 8.194373 2.666491 4.120931 4.107142 2.547587 0.000000 2.878911 4.435398 6.962495 3.477544 3.121686 9.343198 2.376131 5.103767 8.715665 2.947660 4.230811 3.662597 1.355749 1.523682 0.000000 4.232656 4.228162 1.232676 6.972142 7.440222 6.458735 4.475001 1.347383 2.415034 3.676059 2.443667 3.689194 5.802469 5.929940 6.380980 0.000000 4.713563 3.223768 7.222975 1.257352 1.251818 11.134628 2.483831 5.497377 9.006895 3.891715 4.447478 3.124699 1.548971 4.016850 2.602442 6.750747 0.000000 5.016311 5.289141 2.400456 8.234929 8.402861 5.672275 5.690425 2.451351 1.520208 4.913670 3.818435 4.899363 6.914992 6.818621 7.383237 1.543992 7.873793 0.000000 4.156663 5.631802 8.441091 4.018620 3.262079 10.367012 3.769220 6.552424 10.153736 4.414389 5.700861 5.013359 2.502918 2.484814 1.478732 7.842142 3.117693 8.790904 0.000000 4.843197 6.296708 3.315421 8.963319 8.996224 4.160838 6.211410 3.195765 2.504200 5.213523 4.508164 5.711164 7.328233 6.688164 7.529161 2.545208 8.484019 1.512086 8.873755 0.000000 5.322842 6.339943 9.346920 4.011665 3.562650 11.599609 4.557781 7.589275 11.219725 5.309257 6.582822 5.800717 3.241774 3.609702 2.543098 8.858698 3.399177 9.913484 1.343256 10.064106 0.000000 5.309676 6.979061 4.649395 9.654037 9.369427 3.631731 6.915966 4.109768 3.469556 6.027365 5.464118 6.472540 7.874445 7.081565 7.956241 3.734071 9.022468 2.520123 9.190424 1.402795 10.456361 0.000000 4.833186 6.913059 3.389668 9.253085 9.490300 3.676740 6.438322 3.697392 3.210875 5.212989 4.736915 6.139181 7.565693 6.630048 7.644241 3.004833 8.846131 2.542850 8.985288 1.403110 10.122209 2.417325 0.000000 5.883029 6.289709 9.304743 3.430215 3.803997 12.323007 4.598536 7.794548 11.396774 5.414532 6.595806 5.784812 3.443342 4.325602 3.193615 8.994380 3.314722 10.210526 2.558902 10.497797 1.499839 11.062847 10.491063 0.000000 5.732414 8.100049 5.708388 10.538714 10.174995 2.356581 7.733300 5.185695 4.656286 6.737940 6.430749 7.485032 8.585795 7.405430 8.462934 4.880762 9.842823 3.805045 9.600079 2.427796 10.886882 1.389519 2.793978 11.590546 0.000000 5.294724 8.045040 4.735160 10.173727 10.289519 2.423077 7.309914 4.865555 4.465186 6.019683 5.824791 7.199656 8.305006 6.975793 8.171842 4.346733 9.683408 3.820127 9.405921 2.427230 10.567916 2.791617 1.390571 11.046682 2.427269 0.000000 5.728027 8.585454 5.746402 10.785229 10.615203 1.357852 7.916616 5.507065 5.065283 6.737846 6.591129 7.814784 8.790512 7.357573 8.568548 5.131549 10.156815 4.315903 9.707259 2.804022 10.944030 2.414603 2.416993 11.586403 1.401515 1.402230 0.000000 6.745275 10.148265 7.188970 12.021882 11.902174 0.968235 9.161534 7.084456 6.748927 7.878787 7.983058 9.260690 9.938651 8.148808 9.522267 6.741032 11.398386 6.105899 10.541322 4.609270 11.723541 4.329741 3.841745 12.388547 3.175159 2.462578 1.918330 0.000000 3.003417 3.325669 3.173097 5.991233 5.916868 6.517976 3.396612 1.012346 3.947957 2.921205 2.118667 2.779370 4.470939 4.608118 4.952845 2.040402 5.451815 2.560643 6.328354 3.128978 7.462318 3.711941 3.871655 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10.254247 10.772122 11.357623 4.353886 6.012356 3.857120 4.666430 9.478847 3.823190 3.106412 10.616874 9.394842 1.785332 1.763114 0.000000 6.383325 8.767806 6.712365 11.191450 10.633528 2.566650 8.437577 6.025339 5.514354 7.530302 7.278109 8.212658 9.185214 7.952562 8.997529 5.817969 10.411943 4.677692 10.039813 3.415435 11.355922 2.158495 3.878385 12.164352 1.084510 3.404763 2.150309 3.516473 5.493559 6.189163 6.162477 5.118878 8.166924 7.869963 8.478333 7.769332 4.673589 9.766441 12.010511 2.479739 4.964189 12.768051 12.930185 11.636022 0.000000 5.669148 8.667814 5.191195 10.567002 10.818989 2.689297 7.731729 5.523338 5.219416 6.353934 6.300612 7.738124 8.708252 7.227150 8.501440 5.002804 10.135264 4.692135 9.703507 3.410539 10.803304 3.877781 2.150847 11.225435 3.412163 1.086173 2.161705 2.310502 5.681057 5.137522 6.235096 4.983357 6.417526 6.410444 7.216372 7.423083 5.532164 9.757607 11.605941 4.963815 2.461556 11.556672 12.150230 10.533369 4.301013 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C18H19N3O5S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="0.449914" y3="1.422366" z3="-0.193246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.784461" y3="-2.749794" z3="0.878415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-2.269549" y3="-2.482606" z3="-1.50935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.81732" y3="-1.770973" z3="-0.187196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.843039" y3="-0.76252" z3="1.844113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-5.8085" y3="3.384406" z3="0.117999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.153394" y3="-0.690638" z3="-0.268004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-1.003594" y3="-1.379992" z3="0.046357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-4.341347" y3="-2.825441" z3="0.011556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="1.014531" y3="-0.126084" z3="-0.990087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="0.23501" y3="-1.443058" z3="-0.68496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="1.495894" y3="-1.834916" z3="0.138131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="3.29877" y3="-0.007726" z3="0.18145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="2.123551" y3="2.199811" z3="-0.304185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.309831" y3="1.346931" z3="0.128184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-2.149399" y3="-1.910135" z3="-0.424301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="4.439858" y3="-0.933562" z3="0.671407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-3.390707" y3="-1.734206" z3="0.476875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="4.481749" y3="2.17788" z3="0.478581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-4.018874" y3="-0.364892" z3="0.347305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="5.722539" y3="2.13423" z3="-0.03413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-4.458579" y3="0.307823" z3="1.497065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a23" x3="-4.184293" y3="0.248153" z3="-0.903907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="6.261169" y3="1.2085" z3="-1.084092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-5.053568" y3="1.560105" z3="1.404654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-4.7814" y3="1.499798" z3="-1.006554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="-5.219917" y3="2.161158" z3="0.149541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-5.87124" y3="3.698015" z3="-0.795889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-1.004415" y3="-0.939846" z3="0.958012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-4.109953" y3="-3.010288" z3="-0.980572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-4.208641" y3="-3.700282" z3="0.526882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="-5.319509" y3="-2.542128" z3="0.101893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="1.224756" y3="0.060131" z3="-2.045827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="0.072814" y3="-2.055033" z3="-1.572723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="2.259078" y3="2.565721" z3="-1.328209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="2.060135" y3="3.08462" z3="0.337348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-3.152636" y3="-1.944379" z3="1.519839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="4.270074" y3="2.97949" z3="1.189238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="6.432468" y3="2.871503" z3="0.341945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="-4.3334" y3="-0.150524" z3="2.473669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="-3.843822" y3="-0.249069" z3="-1.807292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="6.652358" y3="1.783353" z3="-1.933658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="7.104322" y3="0.626514" z3="-0.690472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="5.5140" y3="0.499289" z3="-1.440979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a45" x3="-5.392577" y3="2.084219" z3="2.291525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a46" x3="-4.902773" y3="1.966352" z3="-1.979881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">370.2746999999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.3N.5O.S.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;7;8;9;2;3;4;5;6;1;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4499,1.4224,-.1932;1.7845,-2.7498,.8784;-2.2695,-2.4826,-1.5093;4.8173,-1.771,-.1872;4.843,-.7625,1.8441;-5.8085,3.3844,.118;2.1534,-.6906,-.268;-1.0036,-1.38,.0464;-4.3413,-2.8254,.0116;1.0145,-.1261,-.9901;.235,-1.4431,-.685;1.4959,-1.8349,.1381;3.2988,-.0077,.1815;2.1236,2.1998,-.3042;3.3098,1.3469,.1282;-2.1494,-1.9101,-.4243;4.4399,-.9336,.6714;-3.3907,-1.7342,.4769;4.4817,2.1779,.4786;-4.0189,-.3649,.3473;5.7225,2.1342,-.0341;-4.4586,.3078,1.4971;-4.1843,.2482,-.9039;6.2612,1.2085,-1.0841;-5.0536,1.5601,1.4047;-4.7814,1.4998,-1.0066;-5.2199,2.1612,.1495;-5.8712,3.698,-.7959;-1.0044,-.9398,.958;-4.11,-3.0103,-.9806;-4.2086,-3.7003,.5269;-5.3195,-2.5421,.1019;1.2248,.0601,-2.0458;.0728,-2.055,-1.5727;2.2591,2.5657,-1.3282;2.0601,3.0846,.3373;-3.1526,-1.9444,1.5198;4.2701,2.9795,1.1892;6.4325,2.8715,.3419;-4.3334,-.1505,2.4737;-3.8438,-.2491,-1.8073;6.6524,1.7834,-1.9337;7.1043,.6265,-.6905;5.514,.4993,-1.441;-5.3926,2.0842,2.2915;-4.9028,1.9664,-1.9799;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3333008 0.0860777 0.0737410</array>
                  </module>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1635.80965600</scalar>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="10">98 99 100 101 102 103 104 105 106 107</array>
                     <array dataType="xsd:string" dictRef="x:label" size="10">O O O O O V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="10">-0.213412 -0.161704 -0.123674 -0.122232 -0.108268 -0.086457 -0.076346 -0.056737 -0.047658 -0.010190</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.328225 1.496357 2.307666 2.311487 2.380018 1.622481 1.346264 1.686287 1.470452 1.178165</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.623163346374D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2755.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-10-14T22:20:58.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">98 99 100 101 102 103 104 105 106 107</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="cc:occupation" size="10">O|O|O|O|O|V|V|V|V|V</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
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                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">S O O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">0.027340 -0.450854 -0.537361 -0.602747 -0.585446 -0.534628 -0.460545 -0.483204 -0.516569 -0.058347 -0.094667 0.584040 0.234060 -0.387766 0.004741 0.654100 0.508961 -0.192368 -0.092810 0.102933 -0.034998 -0.127126 -0.126010 -0.348375 -0.092945 -0.121012 0.346541 0.332879 0.295285 0.355719 0.354268 0.343276 0.145578 0.167593 0.141990 0.134171 0.168957 0.058382 0.062493 0.107547 0.127246 0.076177 0.135014 0.136720 0.130145 0.111624</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-34.3418 0.2437 -3.6187</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">34.5328</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-162.9594 -145.2200 -162.7375</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">58.0106 -19.9605 -5.6304</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.9871 11.7523 -5.7652 58.0106 -19.9605 -5.6304</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-799.5304 -42.3242 -9.7462 -224.8328 10.2671 -112.0079 -92.0715 11.2450 -10.0419 69.7734</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14307.2251 -2859.4191 -845.1913 1108.2302 -152.3144 336.9296 -88.2936 -95.2828 -3.2334 -2322.1842 -2558.3857 -651.0749 -169.6036 87.3963 -48.3567</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="402">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="102">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-ART</scalar>
                           <formula concise="C 18.0 H 19.0 N 3.0 O 5.0 S 1.0" formalCharge="0">
                              <atomArray count="18.0 19.0 3.0 5.0 1.0" elementType="C H N O S"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">GMALLOCI</scalar>
                           <scalar dataType="xsd:date">2021-10-14T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">remark line goes here</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=ES64L-G16RevA.03</scalar>
                           <scalar dataType="xsd:string">State=1-A</scalar>
                           <scalar dataType="xsd:string">HF=-1635.809656</scalar>
                           <scalar dataType="xsd:string">RMSD=8.266e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=-13.5326824,0.0291788,1.2050324</scalar>
                           <scalar dataType="xsd:string">Quadrupole=-4.9829458,7.7095928,-2.726647,-41.3927162,18.9630487,-6.0303386</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C18H19N3O5S1)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="S" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.44012</scalar>
                           <scalar dataType="xsd:string">-1.394949</scalar>
                           <scalar dataType="xsd:string">0.332769</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.79425</scalar>
                           <scalar dataType="xsd:string">2.653942</scalar>
                           <scalar dataType="xsd:string">-1.119542</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
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