<?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">3-Dec-2025</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">47</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">47</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">100</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">100</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">499</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">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H21N2O5S)]</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=(ESP,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">Iop(6/42=6)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Iop(6/50=1)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gfinput</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol" formalCharge="-1" id="zmat" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S" id="a1" x3="2.3280" y3="-0.7300" z3="-1.8240"/>
                  <atom elementType="O" id="a2" x3="1.2140" y3="2.0390" z3="1.1930"/>
                  <atom elementType="O" id="a3" x3="5.9730" y3="1.8250" z3="0.0930"/>
                  <atom elementType="O" id="a4" x3="5.2250" y3="0.4520" z3="1.7330"/>
                  <atom elementType="O" id="a5" x3="-1.9220" y3="-1.3760" z3="1.0370"/>
                  <atom elementType="O" id="a6" x3="-4.0520" y3="-0.6190" z3="-0.5530"/>
                  <atom elementType="N" id="a7" x3="2.6860" y3="0.2900" z3="0.5630"/>
                  <atom elementType="N" id="a8" x3="-0.4540" y3="-0.2530" z3="-0.3060"/>
                  <atom elementType="C" id="a9" x3="2.0400" y3="-0.8980" z3="-0.0170"/>
                  <atom elementType="C" id="a10" x3="4.0110" y3="0.0680" z3="-1.4720"/>
                  <atom elementType="C" id="a11" x3="3.7980" y3="0.9130" z3="-0.1640"/>
                  <atom elementType="C" id="a12" x3="0.6790" y3="-0.3900" z3="0.5600"/>
                  <atom elementType="C" id="a13" x3="1.4880" y3="0.9000" z3="0.8770"/>
                  <atom elementType="C" id="a14" x3="5.0500" y3="-1.0490" z3="-1.2840"/>
                  <atom elementType="C" id="a15" x3="4.3970" y3="0.9660" z3="-2.6490"/>
                  <atom elementType="C" id="a16" x3="5.1290" y3="1.0750" z3="0.6520"/>
                  <atom elementType="C" id="a17" x3="-1.6820" y3="-0.7680" z3="0.0000"/>
                  <atom elementType="C" id="a18" x3="-2.7420" y3="-0.5580" z3="-1.1010"/>
                  <atom elementType="C" id="a19" x3="-2.6520" y3="-1.6510" z3="-2.1810"/>
                  <atom elementType="C" id="a20" x3="-2.8750" y3="-3.0770" z3="-1.6690"/>
                  <atom elementType="C" id="a21" x3="-4.5170" y3="0.4150" z3="0.2180"/>
                  <atom elementType="C" id="a22" x3="-3.7760" y3="1.5520" z3="0.5650"/>
                  <atom elementType="C" id="a23" x3="-5.8420" y3="0.2830" z3="0.6570"/>
                  <atom elementType="C" id="a24" x3="-4.3740" y3="2.5470" z3="1.3470"/>
                  <atom elementType="C" id="a25" x3="-6.4210" y3="1.2810" z3="1.4350"/>
                  <atom elementType="C" id="a26" x3="-5.6910" y3="2.4220" z3="1.7850"/>
                  <atom elementType="H" id="a27" x3="2.4020" y3="-1.8570" z3="0.3570"/>
                  <atom elementType="H" id="a28" x3="3.4680" y3="1.9190" z3="-0.4480"/>
                  <atom elementType="H" id="a29" x3="0.3590" y3="-0.9420" z3="1.4450"/>
                  <atom elementType="H" id="a30" x3="4.8180" y3="-1.6830" z3="-0.4240"/>
                  <atom elementType="H" id="a31" x3="5.1010" y3="-1.6770" z3="-2.1770"/>
                  <atom elementType="H" id="a32" x3="6.0340" y3="-0.6000" z3="-1.1170"/>
                  <atom elementType="H" id="a33" x3="4.5810" y3="0.3810" z3="-3.5550"/>
                  <atom elementType="H" id="a34" x3="3.6190" y3="1.7050" z3="-2.8610"/>
                  <atom elementType="H" id="a35" x3="5.3140" y3="1.4970" z3="-2.3780"/>
                  <atom elementType="H" id="a36" x3="-0.3310" y3="0.2620" z3="-1.1680"/>
                  <atom elementType="H" id="a37" x3="-2.5850" y3="0.4180" z3="-1.5800"/>
                  <atom elementType="H" id="a38" x3="-3.3970" y3="-1.4050" z3="-2.9450"/>
                  <atom elementType="H" id="a39" x3="-1.6700" y3="-1.5680" z3="-2.6600"/>
                  <atom elementType="H" id="a40" x3="-2.8250" y3="-3.7860" z3="-2.5000"/>
                  <atom elementType="H" id="a41" x3="-2.1190" y3="-3.3660" z3="-0.9330"/>
                  <atom elementType="H" id="a42" x3="-3.8570" y3="-3.1750" z3="-1.1990"/>
                  <atom elementType="H" id="a43" x3="-2.7480" y3="1.6740" z3="0.2490"/>
                  <atom elementType="H" id="a44" x3="-6.3980" y3="-0.6060" z3="0.3750"/>
                  <atom elementType="H" id="a45" x3="-3.7920" y3="3.4240" z3="1.6130"/>
                  <atom elementType="H" id="a46" x3="-7.4490" y3="1.1680" z3="1.7680"/>
                  <atom elementType="H" id="a47" x3="-6.1440" y3="3.2000" z3="2.3920"/>
               </atomArray>
               <bondArray/>
               <formula concise="C18H21N2O5S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">356.26799999999974</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">-1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
            <formula convention="iupac:inchi" inline="InChI=1/18C.2N.5O.S.21H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;2;3;4;5;6;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.328,-.73,-1.824;1.214,2.039,1.193;5.973,1.825,.093;5.225,.452,1.733;-1.922,-1.376,1.037;-4.052,-.619,-.553;2.686,.29,.563;-.454,-.253,-.306;2.04,-.898,-.017;4.011,.068,-1.472;3.798,.913,-.164;.679,-.39,.56;1.488,.9,.877;5.05,-1.049,-1.284;4.397,.966,-2.649;5.129,1.075,.652;-1.682,-.768,0;-2.742,-.558,-1.101;-2.652,-1.651,-2.181;-2.875,-3.077,-1.669;-4.517,.415,.218;-3.776,1.552,.565;-5.842,.283,.657;-4.374,2.547,1.347;-6.421,1.281,1.435;-5.691,2.422,1.785;2.402,-1.857,.357;3.468,1.919,-.448;.359,-.942,1.445;4.818,-1.683,-.424;5.101,-1.677,-2.177;6.034,-.6,-1.117;4.581,.381,-3.555;3.619,1.705,-2.861;5.314,1.497,-2.378;-.331,.262,-1.168;-2.585,.418,-1.58;-3.397,-1.405,-2.945;-1.67,-1.568,-2.66;-2.825,-3.786,-2.5;-2.119,-3.366,-.933;-3.857,-3.175,-1.199;-2.748,1.674,.249;-6.398,-.606,.375;-3.792,3.424,1.613;-7.449,1.168,1.768;-6.144,3.2,2.392;</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="3">/usr/local/g16/l1.exe "/home/sgervasoni/propicillin_-1/chgs/Gau-37776.inp" -scrdir="/home/sgervasoni/propicillin_-1/chgs/"</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=54Gb</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#B3LYP/6-31G(d,p) SCF=Tight Pop=(ESP,Dipole,Regular) Iop(6/33=2) Iop(6</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=24,28=1,33=2,42=6,50=1/1,2</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">partial charges</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">499</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">499</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">899</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">499</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">2508.7414220511</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="2.3280" y3="-0.7300" z3="-1.8240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.2140" y3="2.0390" z3="1.1930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="5.9730" y3="1.8250" z3="0.0930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.2250" y3="0.4520" z3="1.7330">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.9220" y3="-1.3760" z3="1.0370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.0520" y3="-0.6190" z3="-0.5530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.6860" y3="0.2900" z3="0.5630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-0.4540" y3="-0.2530" z3="-0.3060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.0400" y3="-0.8980" z3="-0.0170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="4.0110" y3="0.0680" z3="-1.4720">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="3.7980" y3="0.9130" z3="-0.1640">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="0.6790" y3="-0.3900" z3="0.5600">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.4880" y3="0.9000" z3="0.8770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="5.0500" y3="-1.0490" z3="-1.2840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="4.3970" y3="0.9660" z3="-2.6490">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="5.1290" y3="1.0750" z3="0.6520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-1.6820" y3="-0.7680" z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-2.7420" y3="-0.5580" z3="-1.1010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-2.6520" y3="-1.6510" z3="-2.1810">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-2.8750" y3="-3.0770" z3="-1.6690">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-4.5170" y3="0.4150" z3="0.2180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.7760" y3="1.5520" z3="0.5650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-5.8420" y3="0.2830" z3="0.6570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.3740" y3="2.5470" z3="1.3470">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-6.4210" y3="1.2810" z3="1.4350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-5.6910" y3="2.4220" z3="1.7850">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="2.4020" y3="-1.8570" z3="0.3570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="3.4680" y3="1.9190" z3="-0.4480">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="0.3590" y3="-0.9420" z3="1.4450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="4.8180" y3="-1.6830" z3="-0.4240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="5.1010" y3="-1.6770" z3="-2.1770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="6.0340" y3="-0.6000" z3="-1.1170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="4.5810" y3="0.3810" z3="-3.5550">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.6190" y3="1.7050" z3="-2.8610">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="5.3140" y3="1.4970" z3="-2.3780">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="-0.3310" y3="0.2620" z3="-1.1680">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-2.5850" y3="0.4180" z3="-1.5800">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-3.3970" y3="-1.4050" z3="-2.9450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="-1.6700" y3="-1.5680" z3="-2.6600">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="-2.8250" y3="-3.7860" z3="-2.5000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="-2.1190" y3="-3.3660" z3="-0.9330">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-3.8570" y3="-3.1750" z3="-1.1990">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-2.7480" y3="1.6740" z3="0.2490">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-6.3980" y3="-0.6060" z3="0.3750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a45" x3="-3.7920" y3="3.4240" z3="1.6130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a46" x3="-7.4490" y3="1.1680" z3="1.7680">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a47" x3="-6.1440" y3="3.2000" z3="2.3920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H21N2O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.26799999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.2N.5O.S.21H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;2;3;4;5;6;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.328,-.73,-1.824;1.214,2.039,1.193;5.973,1.825,.093;5.225,.452,1.733;-1.922,-1.376,1.037;-4.052,-.619,-.553;2.686,.29,.563;-.454,-.253,-.306;2.04,-.898,-.017;4.011,.068,-1.472;3.798,.913,-.164;.679,-.39,.56;1.488,.9,.877;5.05,-1.049,-1.284;4.397,.966,-2.649;5.129,1.075,.652;-1.682,-.768,0;-2.742,-.558,-1.101;-2.652,-1.651,-2.181;-2.875,-3.077,-1.669;-4.517,.415,.218;-3.776,1.552,.565;-5.842,.283,.657;-4.374,2.547,1.347;-6.421,1.281,1.435;-5.691,2.422,1.785;2.402,-1.857,.357;3.468,1.919,-.448;.359,-.942,1.445;4.818,-1.683,-.424;5.101,-1.677,-2.177;6.034,-.6,-1.117;4.581,.381,-3.555;3.619,1.705,-2.861;5.314,1.497,-2.378;-.331,.262,-1.168;-2.585,.418,-1.58;-3.397,-1.405,-2.945;-1.67,-1.568,-2.66;-2.825,-3.786,-2.5;-2.119,-3.366,-.933;-3.857,-3.175,-1.199;-2.748,1.674,.249;-6.398,-.606,.375;-3.792,3.424,1.613;-7.449,1.168,1.768;-6.144,3.2,2.392;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 4.243895 0.000000 4.846539 4.889159 0.000000 4.737297 4.347216 2.265885 0.000000 5.163830 4.639079 8.571380 7.409832 0.000000 6.506317 6.151767 10.338814 9.614342 2.763702 0.000000 2.620369 2.371220 3.658072 2.800297 4.922794 6.890020 0.000000 3.204899 3.206632 6.766359 6.074997 2.284689 3.624992 3.302970 0.000000 1.837503 3.282125 4.784905 3.876754 4.127571 6.121895 1.471414 2.592216 0.000000 1.895573 4.337081 3.063612 3.448663 6.601568 8.144231 2.438470 4.625886 2.633443 0.000000 2.759701 3.128319 2.372429 2.418152 6.276968 8.007549 1.467379 4.411261 2.528220 1.571705 0.000000 2.918605 2.566506 5.757669 4.769802 2.822220 4.865549 2.119070 1.432625 1.563110 3.929505 3.456898 0.000000 3.264644 1.213364 4.646020 3.859872 4.102911 5.919786 1.380543 2.549561 2.082485 3.546203 2.533762 1.555336 0.000000 2.793321 5.512365 3.317821 3.374302 7.355457 9.141426 3.285244 5.646602 3.269280 1.537060 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10.777416 12.213622 6.320029 4.405629 4.546075 5.700057 5.580713 5.257215 3.941309 4.305436 0.000000 8.156169 5.211013 10.011115 9.494918 5.183500 4.594018 7.272478 5.324015 7.439678 9.036967 8.189686 5.970364 5.898362 10.323822 9.553331 9.274997 4.962533 4.932000 6.438141 7.339987 3.394957 2.145447 3.870700 1.085638 3.396435 2.154017 8.236027 7.695476 6.026689 10.215817 10.930222 10.963382 10.299282 8.825789 10.127223 5.450755 4.548421 6.652115 6.905178 8.356791 7.442120 7.173449 2.452128 4.956287 0.000000 10.587474 8.725642 13.542059 12.694257 6.128134 4.485534 10.244078 7.433084 9.873991 11.959900 11.414581 8.363672 8.985303 13.055834 12.644303 12.627755 6.334999 5.776338 6.822944 7.124217 3.400902 3.884018 2.144760 3.396249 1.086481 2.159484 10.401142 11.164925 8.094522 12.783284 13.459552 13.901091 13.178566 12.009023 13.423551 7.752861 5.952319 6.726916 7.777514 8.008703 7.500764 6.369239 4.966165 2.488398 4.299676 0.000000 10.246675 7.544911 12.409582 11.714945 6.371898 5.256829 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C18H21N2O5S(1-)</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="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="2.413243" y3="1.589821" z3="0.533879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.014583" y3="-2.396047" z3="0.124915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="5.857648" y3="-1.81903" z3="0.464987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.952588" y3="-1.784916" z3="-1.612014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-2.095025" y3="0.500107" z3="-1.736181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.059872" y3="1.08161" z3="0.118349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.538955" y3="-0.749077" z3="-0.640893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-0.502449" y3="0.42007" z3="-0.099998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.951058" y3="0.569946" z3="-0.923055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="4.054966" y3="0.650486" z3="0.658749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="3.716909" y3="-0.823605" z3="0.230928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="0.541014" y3="-0.104625" z3="-0.929633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.316772" y3="-1.341789" z3="-0.394193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="5.069653" y3="1.315345" z3="-0.28514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="4.554307" y3="0.701915" z3="2.103998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="4.962601" y3="-1.55605" z3="-0.381801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-1.754885" y3="0.691143" z3="-0.574096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-2.702809" y3="1.30731" z3="0.475513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-2.509557" y3="2.830824" z3="0.578979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-2.782678" y3="3.600373" z3="-0.716609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-4.596426" y3="-0.174345" z3="0.238806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.891418" y3="-1.310119" z3="0.657423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-5.957913" y3="-0.274726" z3="-0.080642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.561453" y3="-2.535208" z3="0.754187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-6.608646" y3="-1.500699" z3="0.019681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-5.914873" y3="-2.640771" z3="0.439437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="2.274054" y3="1.036535" z3="-1.855026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="3.417077" y3="-1.386034" z3="1.122761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="0.136061" y3="-0.235284" z3="-1.934258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="4.754626" y3="1.257796" z3="-1.330523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="5.206425" y3="2.366519" z3="-0.019133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="6.033268" y3="0.804555" z3="-0.194108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="4.824757" y3="1.720468" z3="2.397806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.801323" y3="0.3242" z3="2.801635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="5.441229" y3="0.065747" z3="2.174348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="-0.295836" y3="0.576305" z3="0.877908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-2.499048" y3="0.863276" z3="1.459373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-3.176638" y3="3.18261" z3="1.373012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="-1.48562" y3="3.015629" z3="0.922568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="-2.653003" y3="4.6733" z3="-0.550012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="-2.101977" y3="3.298715" z3="-1.518108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-3.805758" y3="3.432798" z3="-1.063098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-2.837476" y3="-1.263024" z3="0.899318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-6.484845" y3="0.618758" z3="-0.401594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a45" x3="-4.007103" y3="-3.410846" z3="1.07755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a46" x3="-7.664229" y3="-1.565615" z3="-0.229265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a47" x3="-6.423834" y3="-3.596713" z3="0.517386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H21N2O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.26799999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.2N.5O.S.21H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;2;3;4;5;6;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4132,1.5898,.5339;1.0146,-2.396,.1249;5.8576,-1.819,.465;4.9526,-1.7849,-1.612;-2.095,.5001,-1.7362;-4.0599,1.0816,.1183;2.539,-.7491,-.6409;-.5024,.4201,-.1;1.9511,.5699,-.9231;4.055,.6505,.6587;3.7169,-.8236,.2309;.541,-.1046,-.9296;1.3168,-1.3418,-.3942;5.0697,1.3153,-.2851;4.5543,.7019,2.104;4.9626,-1.556,-.3818;-1.7549,.6911,-.5741;-2.7028,1.3073,.4755;-2.5096,2.8308,.579;-2.7827,3.6004,-.7166;-4.5964,-.1743,.2388;-3.8914,-1.3101,.6574;-5.9579,-.2747,-.0806;-4.5615,-2.5352,.7542;-6.6086,-1.5007,.0197;-5.9149,-2.6408,.4394;2.2741,1.0365,-1.855;3.4171,-1.386,1.1228;.1361,-.2353,-1.9343;4.7546,1.2578,-1.3305;5.2064,2.3665,-.0191;6.0333,.8046,-.1941;4.8248,1.7205,2.3978;3.8013,.3242,2.8016;5.4412,.0657,2.1743;-.2958,.5763,.8779;-2.499,.8633,1.4594;-3.1766,3.1826,1.373;-1.4856,3.0156,.9226;-2.653,4.6733,-.55;-2.102,3.2987,-1.5181;-3.8058,3.4328,-1.0631;-2.8375,-1.263,.8993;-6.4848,.6188,-.4016;-4.0071,-3.4108,1.0776;-7.6642,-1.5656,-.2293;-6.4238,-3.5967,.5174;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3995329 0.0863199 0.0766992</array>
                  </module>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1582.46199479</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">96 97 98 99 100 101 102 103 104 105</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">-0.142598 -0.129422 -0.063695 -0.055771 -0.047373 0.063137 0.078293 0.090232 0.110675 0.115367</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.956414 1.883023 2.302963 2.258782 2.439771 1.370519 1.528133 1.966392 1.670817 1.949979</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.570363440678D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6052.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Dec  3 13:09:55 2025</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="100">-88.76985 -19.11136 -19.04198 -19.02351 -18.90556 -18.90538 -14.29162 -14.24798 -10.21429 -10.18908 -10.18239 -10.18177 -10.15360 -10.14695 -10.13186 -10.12742 -10.12713 -10.12536 -10.12053 -10.12026 -10.11925 -10.11079 -10.09618 -10.09088 -10.07299 -10.06629 -7.83100 -5.79560 -5.79277 -5.78605 -1.00117 -0.95683 -0.93652 -0.86984 -0.84538 -0.83455 -0.78389 -0.75162 -0.73470 -0.71550 -0.68063 -0.67143 -0.66919 -0.63473 -0.61772 -0.58074 -0.57387 -0.55469 -0.53713 -0.53015 -0.51346 -0.50449 -0.47984 -0.45460 -0.44163 -0.42685 -0.42061 -0.40573 -0.39411 -0.38920 -0.37948 -0.37445 -0.36408 -0.35909 -0.35787 -0.35367 -0.34323 -0.33403 -0.33126 -0.32338 -0.32014 -0.30882 -0.30507 -0.29685 -0.29416 -0.29185 -0.28515 -0.28071 -0.27737 -0.27180 -0.26871 -0.25926 -0.25779 -0.25381 -0.24487 -0.23592 -0.23099 -0.21562 -0.20449 -0.19109 -0.18760 -0.18428 -0.17945 -0.15355 -0.14787 -0.14260 -0.12942 -0.06369 -0.05577 -0.04737</array>
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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">96 97 98 99 100 101 102 103 104 105</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">18  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  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">4XZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  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">4YZ</scalar>
                           <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">4YZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">27  H  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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
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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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  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">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>
                           <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">44  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">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">46  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">47  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                        </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="47">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">S O O O O O 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.018048 -0.495902 -0.626396 -0.605768 -0.520023 -0.534173 -0.388233 -0.508536 -0.058809 -0.123214 0.014775 -0.046913 0.564411 -0.292646 -0.309533 0.551475 0.585031 0.097189 -0.191509 -0.320059 0.362681 -0.122507 -0.121183 -0.100079 -0.089215 -0.090532 0.130253 0.105345 0.157561 0.113512 0.075364 0.145837 0.075511 0.094172 0.154996 0.270870 0.091629 0.102964 0.110347 0.089860 0.128976 0.123299 0.105951 0.081787 0.090707 0.070477 0.068294</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-16.4901 8.5613 4.1601</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">19.0401</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-280.2236 -182.5553 -171.0409</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">39.1291 4.6102 -4.5868</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-68.9503 28.7180 40.2324 39.1291 4.6102 -4.5868</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-564.0259 20.6649 5.5721 -100.6698 211.3616 45.8852 -6.1175 13.0612 6.8249 -25.9686</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-18048.0021 -2880.8075 -909.0607 1243.5143 327.1111 79.2639 -21.4045 34.3092 -13.8682 -3313.5459 -2875.8487 -643.5765 -99.7272 12.3823 23.1179</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="100">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALILEO</scalar>
                           <formula concise="C 18.0 H 21.0 N 2.0 O 5.0 S 1.0" formalCharge="0">
                              <atomArray count="18.0 21.0 2.0 5.0 1.0" elementType="C H N O S"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">SGERVASONI</scalar>
                           <scalar dataType="xsd:date">2025-12-03T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">partial charges</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">-1</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=-1582.4619948</scalar>
                           <scalar dataType="xsd:string">RMSD=5.691e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=-6.7883278,-1.5112058,-2.7837329</scalar>
                           <scalar dataType="xsd:string">Quadrupole=-54.6682704,28.2713981,26.3968723,-20.3871948,-13.8905606,-2.8278291</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C18H21N2O5S1)]</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">2.328</scalar>
                           <scalar dataType="xsd:string">-0.73</scalar>
                           <scalar dataType="xsd:string">-1.824</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.214</scalar>
                           <scalar dataType="xsd:string">2.039</scalar>
                           <scalar dataType="xsd:string">1.193</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">5.973</scalar>
                           <scalar dataType="xsd:string">1.825</scalar>
                           <scalar dataType="xsd:string">0.093</scalar>
                        </list>
                        <list type="molecule">
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