<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.4</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">15s10p3d1f 5s1p 12s7p2d1f 12s7p2d1f 12s7p2d1f</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">6s6p2d1f 3s1p 6s4p2d1f 6s4p2d1f 6s4p2d1f</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">S S H N N O O C C C C C S C C C N N C N C C N C C H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="38">1 1 2 3 3 4 4 5 5 5 5 5 1 5 5 5 3 3 5 3 5 5 3 5 5 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="3.622326"
                        y3="-1.933631"
                        z3="-4.204097"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-5.568401"
                        y3="0.583386"
                        z3="-1.26378"/>
                  <atom elementType="H"
                        id="a3"
                        x3="0.681089"
                        y3="0.408804"
                        z3="4.930513"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.327874"
                        y3="-3.891431"
                        z3="-1.002118"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.951576"
                        y3="1.518518"
                        z3="0.373503"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.17148"
                        y3="0.817215"
                        z3="-1.004441"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.215149"
                        y3="-2.9468"
                        z3="-0.780009"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.171098"
                        y3="-1.398011"
                        z3="0.397449"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.945008"
                        y3="0.108126"
                        z3="3.151475"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.732355"
                        y3="-0.379934"
                        z3="1.836482"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.814874"
                        y3="0.089756"
                        z3="3.90692"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.443209"
                        y3="-0.759773"
                        z3="1.611924"/>
                  <atom elementType="S"
                        id="a13"
                        x3="-0.512003"
                        y3="-0.538486"
                        z3="3.030494"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.491493"
                        y3="-0.816254"
                        z3="-0.044863"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.447095"
                        y3="-1.752111"
                        z3="-0.594837"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.861241"
                        y3="0.480015"
                        z3="-0.023215"/>
                  <atom elementType="N"
                        id="a17"
                        x3="-3.673822"
                        y3="-1.241082"
                        z3="-0.928984"/>
                  <atom elementType="N"
                        id="a18"
                        x3="-3.089338"
                        y3="0.899712"
                        z3="-0.401743"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.063132"
                        y3="0.058728"
                        z3="-0.848264"/>
                  <atom elementType="N"
                        id="a20"
                        x3="1.85465"
                        y3="-2.812228"
                        z3="-2.442606"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.55254"
                        y3="-1.763884"
                        z3="-2.963956"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.012209"
                        y3="-2.685657"
                        z3="-1.395713"/>
                  <atom elementType="N"
                        id="a23"
                        x3="2.269407"
                        y3="-0.572621"
                        z3="-2.374575"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.771445"
                        y3="-1.51439"
                        z3="-0.770086"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.386478"
                        y3="-0.34547"
                        z3="-1.350725"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.42991"
                        y3="-4.642574"
                        z3="-1.69119"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.703021"
                        y3="-3.663796"
                        z3="-0.889772"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.008639"
                        y3="1.314351"
                        z3="-0.098736"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.270287"
                        y3="2.44718"
                        z3="0.078783"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.42862"
                        y3="-2.411772"
                        z3="0.713096"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.900022"
                        y3="0.464983"
                        z3="3.514132"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.516981"
                        y3="-0.446086"
                        z3="1.094243"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.722826"
                        y3="0.248408"
                        z3="-2.76239"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.998142"
                        y3="-3.720768"
                        z3="-2.872377"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.326146"
                        y3="1.885436"
                        z3="-0.344562"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.355153"
                        y3="-1.902412"
                        z3="-1.286268"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.813113"
                        y3="1.539654"
                        z3="1.391541"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.685202"
                        y3="-4.243742"
                        z3="-0.104717"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
               </bondArray>
               <formula concise="C13H14N6O2S3">
                  <atomArray count="13 14 6 2 3" elementType="C H N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">368.3730999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C13H14N6O2S3/c14-8-6(10(20)18-12(22)16-8)5(4-2-1-3-24-4)7-9(15)17-13(23)19-11(7)21/h1-3,5,16-19H,14-15H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,8,14,24,16,22,15,25,19,21,5,4,18,20,17,23,7,6,2,1,13/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,15.4,20.1,21.1,22.1,23.1/rA:38nS1S1HN4N4O1O1CC3C3C3C3SC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11s12;s8;s7s14;s5s14;s15;s16;s2s17s18;;s1s20;s4s20;s21;s8s22;s6s23s24;s4;s4;s5;s5;s8;s9;s10;s23;s20;s18;s17;s5;s4;/rC:3.6223,-1.9336,-4.2041;-5.5684,.5834,-1.2638;.6811,.4088,4.9305;.3279,-3.8914,-1.0021;-.9516,1.5185,.3735;1.1715,.8172,-1.0044;-2.2151,-2.9468,-.78;-.1711,-1.398,.3974;1.945,.1081,3.1515;1.7324,-.3799,1.8365;.8149,.0898,3.9069;.4432,-.7598,1.6119;-.512,-.5385,3.0305;-1.4915,-.8163,-.0449;-2.4471,-1.7521,-.5948;-1.8612,.48,-.0232;-3.6738,-1.2411,-.929;-3.0893,.8997,-.4017;-4.0631,.0587,-.8483;1.8546,-2.8122,-2.4426;2.5525,-1.7639,-2.964;1.0122,-2.6857,-1.3957;2.2694,-.5726,-2.3746;.7714,-1.5144,-.7701;1.3865,-.3455,-1.3507;.4299,-4.6426,-1.6912;-.703,-3.6638,-.8898;-.0086,1.3144,-.0987;-1.2703,2.4472,.0788;-.4286,-2.4118,.7131;2.9,.465,3.5141;2.517,-.4461,1.0942;2.7228,.2484,-2.7624;1.9981,-3.7208,-2.8724;-3.3261,1.8854,-.3446;-4.3552,-1.9024,-1.2863;-.8131,1.5397,1.3915;.6852,-4.2437,-.1047;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.900000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5492</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3i-f-cation</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">196</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">942</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2622.5242943339 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">40</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-14 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-06 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.798e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.123 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.096 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.222 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.900000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5492</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3i-f-cation</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">196</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">942</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2605.0549958059 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">40</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-14 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-06 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.054e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.133 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.098 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.237 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <array dataType="xsd:string" dictRef="cc:keywords" size="6">PBE0 ma-def2-TZVP AutoAux D4 VeryTightSCF TightOPT</array>
                     <module cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="1">%basis</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">PCDTrimAuxJ Coulomb</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">PCDTrimAuxC Coulomb</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">PCDTrimAuxJK Coulomb</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">PCDThresh -1</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="1">end</array>
                     </module>
                     <scalar dataType="xsd:integer" dictRef="o:charge">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">nproc 12 end</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%maxcore 10000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%scf</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">DirectResetFreq 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">DIISMaxEq 40</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">EnforceStrictConvergence true</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="S"
                              id="a1"
                              x3="3.500325"
                              y3="-1.935641"
                              z3="-4.261693"/>
                        <atom elementType="S"
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/C13H14N6O2S3/c14-8-6(10(20)18-12(22)16-8)5(4-2-1-3-24-4)7-9(15)17-13(23)19-11(7)21/h1-3,5,16-21H,14-15H2">
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                     <formula convention="iupac:inchi"
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                     <property dictRef="cml:molmass">
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/C13H14N6O2S3/c14-8-6(10(20)18-12(22)16-8)5(4-2-1-3-24-4)7-9(15)17-13(23)19-11(7)21/h1-3,5,16-21H,14-15H2">
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                        <bond atomRefs2="a9 a10" order="S"/>
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                        <bond atomRefs2="a10 a12" order="S"/>
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                        <bond atomRefs2="a12 a13" order="S"/>
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                     <formula concise="C13H14N6O2S3">
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                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
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                     <formula concise="C13H14N6O2S3">
                        <atomArray count="13 14 6 2 3" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
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                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C13H14N6O2S3/c14-8-6(10(20)18-12(22)16-8)5(4-2-1-3-24-4)7-9(15)17-13(23)19-11(7)21/h1-3,5,16-21H,14-15H2">
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                  </molecule>
               </module>
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                     <formula convention="iupac:inchi"
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/C13H14N6O2S3/c14-8-6(10(20)18-12(22)16-8)5(4-2-1-3-24-4)7-9(15)17-13(23)19-11(7)21/h1-3,5,16-21H,14-15H2">
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/C13H14N6O2S3/c14-8-6(10(20)18-12(22)16-8)5(4-2-1-3-24-4)7-9(15)17-13(23)19-11(7)21/h1-3,5,16-21H,14-15H2">
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                        <atomArray count="13 14 6 2 3" elementType="C H N O S"/>
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                     <property dictRef="cml:molmass">
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/C13H14N6O2S3/c14-8-6(10(20)18-12(22)16-8)5(4-2-1-3-24-4)7-9(15)17-13(23)19-11(7)21/h1-3,5,16-21H,14-15H2">
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/C13H14N6O2S3/c14-8-6(10(20)18-12(22)16-8)5(4-2-1-3-24-4)7-9(15)17-13(23)19-11(7)21/h1-3,5,16-21H,14-15H2">
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                     <formula convention="iupac:inchi"
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/C13H14N6O2S3/c14-8-6(10(20)18-12(22)16-8)5(4-2-1-3-24-4)7-9(15)17-13(23)19-11(7)21/h1-3,5,16-21H,14-15H2">
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                     <formula convention="iupac:inchi"
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                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,8,14,24,16,22,15,25,19,21,5,4,18,20,17,23,7,6,2,1,13/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1,23.1/rA:38nS1S1HNNOOCC3C3C3C3SC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11s12;s8;s7s14;s5s14;s15;s16;s2s17s18;;s1s20;s4s20;s21;s8s22;s6s23s24;s4;s7;s6;s5;s8;s9;s10;s23;s20;s18;s17;s5;s4;/rC:3.464,-2.1911,-4.4121;-5.5528,1.1728,-1.0872;.5373,-.5281,4.9792;1.5773,-3.5801,-.0733;-.8898,1.4423,.5292;.4409,.6693,-1.953;-2.6313,-2.6791,-1.1567;-.2985,-1.44,.1751;1.7209,-.2297,3.1467;1.5117,-.4789,1.7687;.6522,-.5981,3.9069;.2813,-1.03,1.5093;-.6096,-1.2498,2.963;-1.5984,-.7354,-.1802;-2.6496,-1.4264,-.7801;-1.8591,.6168,.0834;-3.8222,-.8372,-1.0442;-3.0574,1.15,-.2011;-4.1344,.483,-.7754;2.3898,-2.7971,-2.0703;2.5289,-1.9123,-3.1317;1.5823,-2.6313,-1.007;1.8033,-.756,-2.9245;.7497,-1.4924,-.922;.975,-.5239,-1.8917;2.1791,-4.3863,-.1465;-1.7875,-3.1178,-.9963;.0604,.9853,-1.1116;-1.1289,2.3935,.775;-.601,-2.4886,.3162;2.6259,.1983,3.5563;2.25,-.2664,1.0044;1.9308,-.0202,-3.6107;2.9864,-3.6126,-2.1433;-3.2496,2.1235,.0046;-4.5545,-1.39,-1.4782;-.1705,1.0153,1.1134;1.2367,-3.37,.8521;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="S"
                              id="a1"
                              x3="3.463654"
                              y3="-2.190927"
                              z3="-4.41239"/>
                        <atom elementType="S"
                              id="a2"
                              x3="-5.552607"
                              y3="1.172871"
                              z3="-1.087922"/>
                        <atom elementType="H"
                              id="a3"
                              x3="0.537256"
                              y3="-0.528079"
                              z3="4.979277"/>
                        <atom elementType="N"
                              id="a4"
                              x3="1.577252"
                              y3="-3.58022"
                              z3="-0.073467"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-0.889768"
                              y3="1.442299"
                              z3="0.529076"/>
                        <atom elementType="O"
                              id="a6"
                              x3="0.441039"
                              y3="0.669463"
                              z3="-1.952711"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-2.631425"
                              y3="-2.679326"
                              z3="-1.156246"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.298456"
                              y3="-1.439987"
                              z3="0.175183"/>
                        <atom elementType="C"
                              id="a9"
                              x3="1.720944"
                              y3="-0.229739"
                              z3="3.146858"/>
                        <atom elementType="C"
                              id="a10"
                              x3="1.511686"
                              y3="-0.478893"
                              z3="1.768791"/>
                        <atom elementType="C"
                              id="a11"
                              x3="0.652151"
                              y3="-0.598044"
                              z3="3.906963"/>
                        <atom elementType="C"
                              id="a12"
                              x3="0.281292"
                              y3="-1.029976"
                              z3="1.509357"/>
                        <atom elementType="S"
                              id="a13"
                              x3="-0.609642"
                              y3="-1.249729"
                              z3="2.963052"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.59833"
                              y3="-0.735454"
                              z3="-0.1801"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-2.649586"
                              y3="-1.426497"
                              z3="-0.779946"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-1.859055"
                              y3="0.616752"
                              z3="0.083343"/>
                        <atom elementType="N"
                              id="a17"
                              x3="-3.822133"
                              y3="-0.837296"
                              z3="-1.044263"/>
                        <atom elementType="N"
                              id="a18"
                              x3="-3.057353"
                              y3="1.150026"
                              z3="-0.201332"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-4.134295"
                              y3="0.482987"
                              z3="-0.775679"/>
                        <atom elementType="N"
                              id="a20"
                              x3="2.389698"
                              y3="-2.797044"
                              z3="-2.070463"/>
                        <atom elementType="C"
                              id="a21"
                              x3="2.528775"
                              y3="-1.912146"
                              z3="-3.13178"/>
                        <atom elementType="C"
                              id="a22"
                              x3="1.582224"
                              y3="-2.631273"
                              z3="-1.007087"/>
                        <atom elementType="N"
                              id="a23"
                              x3="1.803308"
                              y3="-0.755821"
                              z3="-2.924448"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.749772"
                              y3="-1.492381"
                              z3="-0.921925"/>
                        <atom elementType="C"
                              id="a25"
                              x3="0.975093"
                              y3="-0.523819"
                              z3="-1.891583"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.178994"
                              y3="-4.386446"
                              z3="-0.146838"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-1.787806"
                              y3="-3.118117"
                              z3="-0.995406"/>
                        <atom elementType="H"
                              id="a28"
                              x3="0.060505"
                              y3="0.985493"
                              z3="-1.111317"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-1.128865"
                              y3="2.393512"
                              z3="0.774807"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-0.600845"
                              y3="-2.48862"
                              z3="0.316324"/>
                        <atom elementType="H"
                              id="a31"
                              x3="2.6259"
                              y3="0.198245"
                              z3="3.556422"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.250004"
                              y3="-0.266393"
                              z3="1.004498"/>
                        <atom elementType="H"
                              id="a33"
                              x3="1.930744"
                              y3="-0.019969"
                              z3="-3.610599"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.986274"
                              y3="-3.612588"
                              z3="-2.143586"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-3.2495"
                              y3="2.123481"
                              z3="0.004343"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-4.554435"
                              y3="-1.390113"
                              z3="-1.478229"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-0.17061"
                              y3="1.015276"
                              z3="1.113525"/>
                        <atom elementType="H"
                              id="a38"
                              x3="1.236846"
                              y3="-3.37015"
                              z3="0.852028"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a2 a19" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a4 a22" order="S"/>
                        <bond atomRefs2="a4 a26" order="S"/>
                        <bond atomRefs2="a4 a38" order="S"/>
                        <bond atomRefs2="a5 a37" order="S"/>
                        <bond atomRefs2="a5 a29" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a6 a25" order="S"/>
                        <bond atomRefs2="a6 a28" order="S"/>
                        <bond atomRefs2="a7 a15" order="S"/>
                        <bond atomRefs2="a7 a27" order="S"/>
                        <bond atomRefs2="a8 a14" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a30" order="S"/>
                        <bond atomRefs2="a8 a24" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a31" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a10 a32" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a36" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a35" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a34" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a23 a33" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                     </bondArray>
                     <formula concise="C13H14N6O2S3">
                        <atomArray count="13 14 6 2 3" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">368.3730999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C13H14N6O2S3/c14-8-6(10(20)18-12(22)16-8)5(4-2-1-3-24-4)7-9(15)17-13(23)19-11(7)21/h1-3,5,16-21H,14-15H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,8,14,24,16,22,15,25,19,21,5,4,18,20,17,23,7,6,2,1,13/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1,23.1/rA:38nS1S1HNNOOCC3C3C3C3SC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11s12;s8;s7s14;s5s14;s15;s16;s2s17s18;;s1s20;s4s20;s21;s8s22;s6s23s24;s4;s7;s6;s5;s8;s9;s10;s23;s20;s18;s17;s5;s4;/rC:3.4637,-2.1909,-4.4124;-5.5526,1.1729,-1.0879;.5373,-.5281,4.9793;1.5773,-3.5802,-.0735;-.8898,1.4423,.5291;.441,.6695,-1.9527;-2.6314,-2.6793,-1.1562;-.2985,-1.44,.1752;1.7209,-.2297,3.1469;1.5117,-.4789,1.7688;.6522,-.598,3.907;.2813,-1.03,1.5094;-.6096,-1.2497,2.9631;-1.5983,-.7355,-.1801;-2.6496,-1.4265,-.7799;-1.8591,.6168,.0833;-3.8221,-.8373,-1.0443;-3.0574,1.15,-.2013;-4.1343,.483,-.7757;2.3897,-2.797,-2.0705;2.5288,-1.9121,-3.1318;1.5822,-2.6313,-1.0071;1.8033,-.7558,-2.9244;.7498,-1.4924,-.9219;.9751,-.5238,-1.8916;2.179,-4.3864,-.1468;-1.7878,-3.1181,-.9954;.0605,.9855,-1.1113;-1.1289,2.3935,.7748;-.6008,-2.4886,.3163;2.6259,.1982,3.5564;2.25,-.2664,1.0045;1.9307,-.02,-3.6106;2.9863,-3.6126,-2.1436;-3.2495,2.1235,.0043;-4.5544,-1.3901,-1.4782;-.1706,1.0153,1.1135;1.2368,-3.3702,.852;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.752192132307</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.749868635475</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.723861837932</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.743880401181</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.754453718052</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.756111342439</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.756124366402</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.760367607066</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.760832558327</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.761723746203</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.761985884210</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.762197216231</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.762401694103</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.762565543548</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.762741612311</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.763452924483</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.765236774264</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.766989417155</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.770080014921</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.774954393481</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.777627365749</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.779568458628</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.781072412505</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.782689919290</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.783297272696</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.784516516091</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.785315862881</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.786107712227</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.786521731791</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.786842914930</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.786981340212</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.787070474277</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.787097025079</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.787121037778</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.787145557124</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.787186483396</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.787265244272</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.787380660741</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.787568253705</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.787732774636</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.787915405544</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.787969546235</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.787961192615</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.788266363725</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.788449330693</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.788511879208</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.788673625180</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.788775492474</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.788979117980</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.789131762367</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.783972040938</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.788409547855</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.744563625078</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.778076688106</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.588503110733</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.751894962153</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.778618596687</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.772847077591</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.739697937163</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.779572067916</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.770817813517</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.788093229046</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.788787180508</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.788619288146</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.788901716289</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.788267256240</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.789477445596</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.789402233695</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.789517018758</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.789072908334</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.789623267076</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.789541782921</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.789695983360</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.789701525404</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.789722118489</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.789737334841</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.789744191336</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.789753884480</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.789759307208</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.789762857621</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.789763949448</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.789764181563</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.789764283764</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.789764521050</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.789764756077</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="38">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="38">S S H N N O O C C C C C S C C C N N C N C C N C C H H H H H H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="38">0.432099 0.424402 0.185769 0.155589 0.137573 0.024049 0.004032 -0.202560 -0.190243 -0.180646 -0.359692 -0.425087 0.795933 -0.114939 -0.342666 -0.232918 0.154942 0.128495 -0.620085 0.128646 -0.621467 -0.223603 0.154429 -0.098669 -0.346832 0.253184 0.253647 0.249708 0.250168 0.233347 0.195459 0.203933 0.275270 0.262213 0.262716 0.273731 0.257196 0.262876</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">S S H N N O O C C C C C S C C C N N C N C C N C C H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="38">16.1679 16.1755 0.7856 7.3397 7.2817 8.4008 8.4262 7.4782 6.2472 6.0372 6.0176 5.8423 16.0381 5.1178 5.8409 6.3136 7.0961 7.1266 6.0449 7.0698 6.0054 5.9850 7.1218 5.2269 5.6679 0.6612 0.6360 0.6262 0.6722 0.8189 0.8077 0.8275 0.6894 0.7181 0.7162 0.6929 0.6494 0.6298</array>
                     <array dataType="xsd:double" dictRef="o:za" size="38">16.0000 16.0000 1.0000 7.0000 7.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 16.0000 6.0000 6.0000 6.0000 7.0000 7.0000 6.0000 7.0000 6.0000 6.0000 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="38">-0.1679 -0.1755 0.2144 -0.3397 -0.2817 -0.4008 -0.4262 -1.4782 -0.2472 -0.0372 -0.0176 0.1577 -0.0381 0.8822 0.1591 -0.3136 -0.0961 -0.1266 -0.0449 -0.0698 -0.0054 0.0150 -0.1218 0.7731 0.3321 0.3388 0.3640 0.3738 0.3278 0.1811 0.1923 0.1725 0.3106 0.2819 0.2838 0.3071 0.3506 0.3702</array>
                     <array dataType="xsd:double" dictRef="o:va" size="38">2.1053 2.1000 0.9476 3.3710 3.3832 2.0892 2.0510 5.2185 4.4148 4.0976 3.8349 3.8499 2.6330 2.2331 4.1038 4.7642 3.1471 3.1622 4.3508 3.0282 4.2695 4.1196 3.2341 1.3841 4.0830 0.8944 0.9512 0.9391 0.8978 0.9251 0.9575 0.9546 0.9176 0.9374 0.9369 0.9203 0.8945 0.8537</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="38">2.1053 2.1000 0.9476 3.3710 3.3832 2.0892 2.0510 5.2185 4.4148 4.0976 3.8349 3.8499 2.6330 2.2331 4.1038 4.7642 3.1471 3.1622 4.3508 3.0282 4.2695 4.1196 3.2341 1.3841 4.0830 0.8944 0.9512 0.9391 0.8978 0.9251 0.9575 0.9546 0.9176 0.9374 0.9369 0.9203 0.8945 0.8537</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="38">0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="94">1.9033 0.1408 0.1338 1.9136 0.8852 0.1654 0.1022 0.1097 1.0312 -0.3941 0.8467 0.7483 0.8641 0.3740 0.8760 0.7229 0.8464 0.8333 0.1786 -0.1369 1.5346 0.2285 0.1260 0.2599 0.1721 1.3813 -0.2875 0.2029 0.2706 0.3043 1.5991 1.1540 -0.4846 0.4010 0.2804 -0.1179 -0.1344 0.1278 0.1575 -0.3731 0.2540 0.1374 0.9208 -0.2299 0.1279 1.3457 1.7216 0.2903 0.9050 1.7364 0.1401 -0.4201 0.1606 0.8633 0.1778 1.0394 0.2547 -0.1117 0.1737 -0.3257 -0.1352 0.2349 0.1714 -0.5694 -0.1469 0.5974 -0.2681 1.4707 1.5882 0.1111 -0.3447 1.3122 -0.4185 -0.1135 -0.1256 1.3285 -0.6389 1.1196 1.1500 0.8853 1.1104 0.8927 1.1138 1.1177 0.1938 0.8897 1.1066 1.5516 -0.1219 1.2752 0.8807 1.2963 -0.2176 0.1090</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="94">0 20 0 21 1 15 1 18 2 10 3 7 3 11 3 13 3 21 3 23 3 25 3 26 3 37 4 7 4 15 4 27 4 28 4 36 5 7 5 11 5 24 5 27 6 7 6 11 6 13 6 14 6 23 6 26 7 8 7 9 7 11 7 12 7 13 7 14 7 15 7 16 7 19 7 21 7 22 7 23 7 24 7 27 7 29 7 31 7 36 8 9 8 10 8 12 8 30 9 11 9 12 9 13 9 15 9 31 10 11 10 12 11 12 11 14 11 21 11 23 11 27 11 29 11 31 12 13 12 14 12 15 12 23 13 14 13 15 13 17 13 21 13 23 13 24 13 29 13 36 14 16 14 23 15 17 16 18 16 35 17 18 17 34 19 20 19 21 19 23 19 33 20 22 21 23 22 23 22 24 22 32 23 24 23 29 23 31</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">2.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">S S H N N O O C C C C C S C C C N N C N C C N C C H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="38">-0.167876 -0.175465 0.214395 -0.339682 -0.281738 -0.400753 -0.426206 -1.478208 -0.247223 -0.037152 -0.017596 0.157674 -0.038062 0.882173 0.159089 -0.313559 -0.096065 -0.126647 -0.044930 -0.069770 -0.005380 0.015041 -0.121834 0.773084 0.332113 0.338816 0.364050 0.373843 0.327752 0.181050 0.192319 0.172459 0.310630 0.281897 0.283831 0.307097 0.350610 0.370223</array>
                  </module>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="942">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941</array>
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                        inline="InChI=1/C13H14N6O2S3/c14-8-6(10(20)18-12(22)16-8)5(4-2-1-3-24-4)7-9(15)17-13(23)19-11(7)21/h1-3,5,16-21H,14-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,8,14,24,16,22,15,25,19,21,5,4,18,20,17,23,7,6,2,1,13/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1,23.1/rA:38nS1S1HNNOOCC3C3C3C3SC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11s12;s8;s7s14;s5s14;s15;s16;s2s17s18;;s1s20;s4s20;s21;s8s22;s6s23s24;s4;s7;s6;s5;s8;s9;s10;s23;s20;s18;s17;s5;s4;/rC:3.4634,-2.1908,-4.4126;-5.5523,1.173,-1.0886;.5371,-.5281,4.9794;1.5774,-3.5802,-.0736;-.8896,1.4423,.529;.441,.6695,-1.9527;-2.6316,-2.6795,-1.1558;-.2984,-1.44,.1752;1.7209,-.2298,3.147;1.5117,-.4789,1.7689;.6521,-.5981,3.9071;.2813,-1.03,1.5094;-.6097,-1.2498,2.9631;-1.5983,-.7355,-.1801;-2.6496,-1.4266,-.7798;-1.859,.6167,.0833;-3.8221,-.8373,-1.0443;-3.0572,1.15,-.2015;-4.1341,.483,-.776;2.3897,-2.7969,-2.0706;2.5286,-1.912,-3.1319;1.5823,-2.6312,-1.0071;1.8032,-.7557,-2.9245;.7498,-1.4923,-.9219;.9751,-.5237,-1.8916;2.1791,-4.3864,-.147;-1.7881,-3.1185,-.9946;.0605,.9856,-1.1113;-1.1287,2.3935,.7747;-.6007,-2.4887,.3163;2.6258,.1982,3.5566;2.25,-.2664,1.0047;1.9305,-.0199,-3.6107;2.9862,-3.6125,-2.1438;-3.2493,2.1235,.0041;-4.5544,-1.3902,-1.4782;-.1706,1.0152,1.1136;1.237,-3.3702,.852;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2175.69633862</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2622.52429433</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4798.22063295</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-8154.65686687</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3356.43623392</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4345.52243220</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2169.82609359</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00270540</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">98.000047789927</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">98.000047789927</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">196.000095579854</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-152.075861044933</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-6.960068143752</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-159.035929188685</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
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41.7777 41.9007 42.2096 42.4248 42.5724 42.7669 43.0110 43.1503 43.2948 43.3670 43.5863 43.7756 43.9125 44.1027 44.2422 44.5728 44.6141 44.8646 45.0877 45.3868 45.5890 45.8557 45.9110 46.2264 46.5546 46.6823 46.7050 46.8408 47.0627 47.0912 47.1193 47.2874 47.4688 47.4981 47.7047 47.7907 48.0478 48.3454 48.6323 48.7441 48.8217 48.8944 49.3363 49.5840 49.6115 49.7783 49.9676 50.1370 50.2362 50.5446 50.7464 51.1455 51.2609 51.4701 51.6307 51.8552 52.1804 52.4201 52.6408 52.7410 53.2382 53.3325 53.4142 53.6810 54.0343 54.3885 54.6891 54.7869 54.9653 55.2105 55.3965 55.8480 55.9117 56.1324 56.2123 56.8142 57.2212 57.4699 57.6362 57.9474 58.0776 58.2054 58.4535 58.6233 58.6812 58.9778 59.2326 59.4503 59.8013 60.1308 60.3173 60.3941 61.1033 61.2666 61.5053 61.8667 62.0946 62.1125 62.3810 62.8478 63.0627 63.3739 63.4878 63.7414 64.2233 64.5116 64.5547 64.7288 64.9787 65.2178 65.2463 65.3647 65.7635 65.8980 66.4100 66.6223 66.8974 67.0918 67.2224 67.4851 67.8073 68.2282 68.3149 68.5850 68.8212 69.0003 69.2777 69.5820 69.6478 69.7270 70.1111 70.3784 70.5720 70.7847 71.0322 71.0710 71.4061 71.4635 71.6105 71.7298 72.2527 72.4393 72.8231 72.9567 73.2054 73.3197 73.3691 73.6594 73.8243 74.0521 74.2519 74.4588 74.7890 74.8719 75.1171 75.3541 75.4339 75.7324 75.9278 76.0541 76.2912 76.3982 76.5668 76.7610 77.2567 77.3815 77.6106 77.7160 77.9359 78.0211 78.2800 78.4564 78.6584 78.7548 79.0116 79.1515 79.3184 79.4246 79.4704 79.9183 80.0747 80.3017 80.5212 80.6757 80.7778 80.8421 81.1444 81.4321 81.5398 81.8414 81.9864 82.0440 82.5180 82.5912 82.6056 82.6891 83.1324 83.1874 83.3654 83.6377 83.6719 83.9638 84.1782 84.2487 84.6493 84.9349 85.0116 85.2085 85.4300 85.6587 85.8421 85.9505 86.1752 86.3464 86.4461 86.6776 86.7762 86.9052 87.1866 87.4568 87.8558 87.9664 88.1998 88.3127 88.4879 88.6534 88.8673 89.0527 89.1709 89.3430 89.6894 89.8786 90.0311 90.3775 90.6542 90.8419 91.1678 91.6857 91.8207 92.1958 92.4968 92.8717 93.0730 93.6395 93.7295 93.9286 94.3739 94.4452 94.6638 94.9343 95.3275 95.4175 95.7738 96.1170 96.3511 96.6015 96.9614 97.5808 97.6585 97.9705 98.3980 98.7738 99.3566 99.9886 100.6609 100.8979 100.9394 101.4400 101.9105 102.0321 102.6508 102.9921 103.4062 103.8080 103.9887 104.6502 104.7117 105.1396 105.7522 106.1285 106.7476 106.9026 107.1392 107.6869 107.8416 108.2981 108.9997 109.2149 109.5772 109.8810 109.9691 110.3772 110.8643 111.1440 111.4986 111.5935 112.3407 112.9270 113.2832 113.5803 113.9607 114.0289 114.7106 115.2012 115.2501 115.5923 116.0278 116.3124 116.4718 116.8141 117.7386 118.3489 118.8411 118.8589 119.4947 119.8825 120.2218 120.2425 121.2328 121.4620 122.0539 122.9369 123.0021 123.2433 123.6109 123.8643 124.4613 124.9838 125.3249 125.7698 126.0526 126.8008 127.3090 127.4283 127.9366 128.2049 129.0712 129.6519 130.1815 130.4409 130.6351 130.7567 131.0226 131.0594 131.3457 131.5728 131.8253 132.8864 133.0515 133.5249 134.0748 134.3217 134.5319 134.8254 135.0742 135.7271 135.8726 136.3306 136.4998 136.8703 136.8991 136.9595 137.4573 137.7969 138.0071 138.2809 138.5104 138.8907 139.1019 139.2247 139.8026 140.0362 140.3585 140.8362 141.2377 142.0285 142.0881 143.0337 143.1542 143.8279 144.4234 144.6964 145.2772 146.7519 147.1008 148.1190 148.3172 150.2873 150.6714 151.7566 152.2671 153.3421 153.6151 153.7729 154.4067 155.0352 155.2929 156.0653 156.1620 158.9927 160.0365 160.5576 160.8010 161.2823 161.7614 167.5225 168.8867 169.9695 172.0030 173.7852 174.3032 176.9295 177.5032 180.1185 180.4264 186.1195 186.4884 194.3000 194.6522 238.7768 239.0016 240.3023 242.6763 242.8434 253.3298 254.1840 254.2693 255.5262 550.6060 550.8663 553.3168 601.2895 611.5882 614.5292 616.2035 616.4827 617.1848 620.7778 623.7513 623.8952 627.5464 628.5762 635.1134 635.8394 872.4728 875.1354 881.4729 881.8334 887.8983 888.1102 1197.9108 1199.7043</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">2.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">S S H N N O O C C C C C S C C C N N C N C C N C C H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="38">-0.152628 -0.139477 0.216142 -0.442706 -0.463056 -0.237821 -0.232886 0.776201 -0.323537 0.312740 0.052048 -0.440381 0.024790 -1.317703 0.066416 0.328268 -0.147799 -0.157746 0.004209 -0.107208 -0.006846 0.307578 -0.144530 0.090594 0.343452 0.302213 0.362433 0.394821 0.303485 0.176336 0.196427 0.192830 0.311453 0.285562 0.286326 0.313215 0.343537 0.323250</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="38">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="38">S S H N N O O C C C C C S C C C N N C N C C N C C H H H H H H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="38">0.482019 0.495896 0.186778 0.039957 0.000020 0.136607 0.159032 -0.225491 -0.198490 -0.214088 -0.351167 -0.462842 0.824893 -0.143732 -0.272281 -0.269376 0.165161 0.144060 -0.622124 0.139096 -0.625937 -0.252744 0.157548 -0.138719 -0.287001 0.229901 0.248204 0.243705 0.230882 0.226925 0.195749 0.204955 0.274559 0.263466 0.264889 0.276788 0.239694 0.233209</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">S S H N N O O C C C C C S C C C N N C N C C N C C H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="38">16.1526 16.1395 0.7839 7.4427 7.4631 8.2378 8.2329 5.2238 6.3235 5.6873 5.9480 6.4404 15.9752 7.3177 5.9336 5.6717 7.1478 7.1577 5.9958 7.1072 6.0068 5.6924 7.1445 5.9094 5.6565 0.6978 0.6376 0.6052 0.6965 0.8237 0.8036 0.8072 0.6885 0.7144 0.7137 0.6868 0.6565 0.6768</array>
                     <array dataType="xsd:double" dictRef="o:za" size="38">16.0000 16.0000 1.0000 7.0000 7.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 16.0000 6.0000 6.0000 6.0000 7.0000 7.0000 6.0000 7.0000 6.0000 6.0000 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="38">-0.1526 -0.1395 0.2161 -0.4427 -0.4631 -0.2378 -0.2329 0.7762 -0.3235 0.3127 0.0520 -0.4404 0.0248 -1.3177 0.0664 0.3283 -0.1478 -0.1577 0.0042 -0.1072 -0.0068 0.3076 -0.1445 0.0906 0.3435 0.3022 0.3624 0.3948 0.3035 0.1763 0.1964 0.1928 0.3115 0.2856 0.2863 0.3132 0.3435 0.3232</array>
                     <array dataType="xsd:double" dictRef="o:va" size="38">2.1340 2.1534 0.9470 3.1630 3.0860 2.2634 2.2741 1.5916 4.5345 3.3568 3.7237 4.2671 2.7585 4.1049 4.2524 3.8029 3.1735 3.2787 4.2865 3.0901 4.3282 4.0745 3.2305 2.8190 4.0001 0.9261 0.9006 0.8546 0.9291 0.9031 0.9551 0.9560 0.9166 0.9354 0.9357 0.9168 0.9108 0.9109</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="38">2.1340 2.1534 0.9470 3.1630 3.0860 2.2634 2.2741 1.5916 4.5345 3.3568 3.7237 4.2671 2.7585 4.1049 4.2524 3.8029 3.1735 3.2787 4.2865 3.0901 4.3282 4.0745 3.2305 2.8190 4.0001 0.9261 0.9006 0.8546 0.9291 0.9031 0.9551 0.9560 0.9166 0.9354 0.9357 0.9168 0.9108 0.9109</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="38">-0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="90">1.9854 0.1094 2.0217 -0.1275 0.8865 0.3928 -0.1157 1.3436 -0.2939 0.8921 0.8796 -0.1294 0.1734 1.2500 0.8892 0.8554 -0.7898 0.8577 -0.1597 0.4121 0.9946 0.8005 0.3850 1.0684 0.8396 0.2221 -0.3211 0.8832 0.4172 -0.8359 0.1651 -0.2064 -0.1820 -0.3831 1.5896 -0.2209 -0.1613 1.1214 -0.2106 0.1319 1.2665 1.6784 0.3838 0.9070 1.5966 -0.1213 0.1461 -0.1482 0.8421 0.1343 0.9761 -0.1023 1.0510 0.1505 0.1550 0.1977 0.1167 -0.1971 0.2477 2.1130 0.9817 0.2670 0.1637 0.2180 -0.6167 0.1654 1.3040 -0.5515 1.2294 -0.1110 0.3866 -0.1418 1.0968 -0.1201 0.8868 1.0698 -0.1638 0.8915 1.0789 1.2179 0.1233 0.9032 1.0626 1.2927 1.3139 0.8825 1.4047 -0.2560 0.1844 -0.1135</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="90">0 20 0 21 1 18 1 23 2 10 3 7 3 11 3 21 3 23 3 25 3 37 4 7 4 13 4 15 4 28 4 36 5 7 5 13 5 15 5 23 5 24 5 27 6 13 6 14 6 26 7 8 7 9 7 11 7 12 7 13 7 15 7 16 7 19 7 21 7 23 7 24 7 27 7 29 7 31 7 37 8 9 8 10 8 12 8 30 9 11 9 12 9 13 9 23 9 31 10 11 10 12 10 23 11 12 11 13 11 21 11 23 11 24 12 13 12 15 13 14 13 15 13 16 13 17 13 21 13 23 13 24 14 16 14 23 15 17 15 21 15 23 15 24 16 18 16 23 16 35 17 18 17 23 17 34 19 20 19 21 19 23 19 33 20 22 21 23 22 24 22 32 23 24 23 29 23 31 23 37</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2175.789764958522</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">7.47393 -6.60948 0.86445 -0.38820 -0.12332 -0.51152 9.29948 -8.00352 1.29595</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.63964</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.16763</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
