<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="58">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="58">S O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="58">1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.914143"
                        y3="2.160377"
                        z3="1.099897"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.010266"
                        y3="-1.380738"
                        z3="-0.026501"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.643307"
                        y3="1.007014"
                        z3="1.493425"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.029762"
                        y3="-0.716101"
                        z3="2.802818"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.945011"
                        y3="1.763317"
                        z3="-0.501672"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.514456"
                        y3="0.770601"
                        z3="2.051676"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.542734"
                        y3="-2.631684"
                        z3="-0.571372"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.075879"
                        y3="-2.421954"
                        z3="-0.627746"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.276878"
                        y3="-1.216346"
                        z3="0.23868"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.025056"
                        y3="-0.691241"
                        z3="0.513598"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.920944"
                        y3="-2.83762"
                        z3="-1.93553"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.162557"
                        y3="-3.734621"
                        z3="0.399556"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.414288"
                        y3="-0.593739"
                        z3="0.718453"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.882323"
                        y3="0.453075"
                        z3="1.280809"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.277558"
                        y3="0.563406"
                        z3="1.481356"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.019052"
                        y3="1.080533"
                        z3="1.765192"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.994632"
                        y3="0.87846"
                        z3="-0.995419"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.687947"
                        y3="1.788671"
                        z3="-1.252506"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.666368"
                        y3="-0.610291"
                        z3="-0.923696"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.879107"
                        y3="2.187261"
                        z3="-2.709812"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.680879"
                        y3="-1.478892"
                        z3="-1.662291"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.445128"
                        y3="2.518891"
                        z3="-3.394779"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.260553"
                        y3="0.272689"
                        z3="2.170975"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.096059"
                        y3="-1.394394"
                        z3="-1.107409"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.434281"
                        y3="1.361793"
                        z3="-3.446625"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.574514"
                        y3="0.050395"
                        z3="2.744815"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.419773"
                        y3="-2.233029"
                        z3="-1.64875"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.611355"
                        y3="-3.301555"
                        z3="-0.266603"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.140134"
                        y3="-2.000195"
                        z3="-2.600182"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.162321"
                        y3="-2.954389"
                        z3="-1.870583"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.323825"
                        y3="-3.741409"
                        z3="-2.394305"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.518536"
                        y3="-4.698055"
                        z3="0.032449"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.079658"
                        y3="-3.800415"
                        z3="0.516302"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.603646"
                        y3="-3.569576"
                        z3="1.384706"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.397319"
                        y3="-0.993052"
                        z3="0.502412"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.155633"
                        y3="1.065707"
                        z3="1.864628"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.915015"
                        y3="1.978402"
                        z3="2.361622"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.207872"
                        y3="1.149336"
                        z3="-2.034103"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.901458"
                        y3="1.101405"
                        z3="-0.430858"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.172917"
                        y3="0.8259"
                        z3="-1.197067"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.041133"
                        y3="2.522925"
                        z3="-0.770512"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.677584"
                        y3="-0.789238"
                        z3="-1.355105"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.606364"
                        y3="-0.930297"
                        z3="0.120226"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.376161"
                        y3="1.387874"
                        z3="-3.26787"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.535788"
                        y3="3.060614"
                        z3="-2.758942"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.34196"
                        y3="-2.517575"
                        z3="-1.622085"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.686275"
                        y3="-1.205312"
                        z3="-2.722466"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.232727"
                        y3="2.850863"
                        z3="-4.414243"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.909189"
                        y3="3.371844"
                        z3="-2.890133"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.532903"
                        y3="-0.403162"
                        z3="-1.239797"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.118592"
                        y3="-1.623275"
                        z3="-0.03929"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.757343"
                        y3="-2.1042"
                        z3="-1.607107"/>
                  <atom elementType="H"
                        id="a53"
                        x3="2.316787"
                        y3="1.62987"
                        z3="-4.029829"/>
                  <atom elementType="H"
                        id="a54"
                        x3="0.989607"
                        y3="0.480428"
                        z3="-3.914813"/>
                  <atom elementType="H"
                        id="a55"
                        x3="1.783318"
                        y3="1.069149"
                        z3="-2.454912"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-3.521969"
                        y3="0.532351"
                        z3="2.52309"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-2.426814"
                        y3="0.074039"
                        z3="3.824904"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-2.636599"
                        y3="-0.989968"
                        z3="2.424534"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a26 a58" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
               </bondArray>
               <formula concise="C20H32N2O3S">
                  <atomArray count="20 32 2 3 1" elementType="C H N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.29059999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-1.9141,2.1604,1.0999;1.0103,-1.3807,-.0265;.6433,1.007,1.4934;.0298,-.7161,2.8028;-1.945,1.7633,-.5017;-1.5145,.7706,2.0517;1.5427,-2.6317,-.5714;3.0759,-2.422,-.6277;3.2769,-1.2163,.2387;2.0251,-.6912,.5136;.9209,-2.8376,-1.9355;1.1626,-3.7346,.3996;4.4143,-.5937,.7185;1.8823,.4531,1.2808;4.2776,.5634,1.4814;3.0191,1.0805,1.7652;-2.9946,.8785,-.9954;-.6879,1.7887,-1.2525;-2.6664,-.6103,-.9237;-.8791,2.1873,-2.7098;-3.6809,-1.4789,-1.6623;.4451,2.5189,-3.3948;-.2606,.2727,2.171;-5.0961,-1.3944,-1.1074;1.4343,1.3618,-3.4466;-2.5745,.0504,2.7448;3.4198,-2.233,-1.6487;3.6114,-3.3016,-.2666;1.1401,-2.0002,-2.6002;-.1623,-2.9544,-1.8706;1.3238,-3.7414,-2.3943;1.5185,-4.6981,.0324;.0797,-3.8004,.5163;1.6036,-3.5696,1.3847;5.3973,-.9931,.5024;5.1556,1.0657,1.8646;2.915,1.9784,2.3616;-3.2079,1.1493,-2.0341;-3.9015,1.1014,-.4309;-.1729,.8259,-1.1971;-.0411,2.5229,-.7705;-1.6776,-.7892,-1.3551;-2.6064,-.9303,.1202;-1.3762,1.3879,-3.2679;-1.5358,3.0606,-2.7589;-3.342,-2.5176,-1.6221;-3.6863,-1.2053,-2.7225;.2327,2.8509,-4.4142;.9092,3.3718,-2.8901;-5.5329,-.4032,-1.2398;-5.1186,-1.6233,-.0393;-5.7573,-2.1042,-1.6071;2.3168,1.6299,-4.0298;.9896,.4804,-3.9148;1.7833,1.0691,-2.4549;-3.522,.5324,2.5231;-2.4268,.074,3.8249;-2.6366,-.99,2.4245;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1628</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">inp</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">0</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">206</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1265</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2830.9810691258 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</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-07</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">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 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-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.059e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.570 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">0.283 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.860 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.91414322"
                                 y3="2.16037681"
                                 z3="1.09989678">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.01026556"
                                 y3="-1.38073785"
                                 z3="-0.02650081">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.64330715"
                                 y3="1.00701365"
                                 z3="1.49342514">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.0297616"
                                 y3="-0.71610127"
                                 z3="2.80281771">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.94501062"
                                 y3="1.7633166"
                                 z3="-0.50167243">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.51445619"
                                 y3="0.77060128"
                                 z3="2.05167636">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.54273434"
                                 y3="-2.63168448"
                                 z3="-0.57137164">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.07587938"
                                 y3="-2.4219536"
                                 z3="-0.6277456">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.27687841"
                                 y3="-1.21634617"
                                 z3="0.23868019">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.02505585"
                                 y3="-0.69124126"
                                 z3="0.51359837">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.92094357"
                                 y3="-2.83762039"
                                 z3="-1.9355298">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.16255684"
                                 y3="-3.73462125"
                                 z3="0.39955552">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.41428794"
                                 y3="-0.59373863"
                                 z3="0.71845341">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.88232345"
                                 y3="0.45307452"
                                 z3="1.28080858">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.27755848"
                                 y3="0.56340566"
                                 z3="1.4813563">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.01905201"
                                 y3="1.08053288"
                                 z3="1.76519238">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.99463227"
                                 y3="0.87845953"
                                 z3="-0.99541904">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.68794725"
                                 y3="1.7886711"
                                 z3="-1.25250643">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.66636757"
                                 y3="-0.61029108"
                                 z3="-0.92369592">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.8791067"
                                 y3="2.18726053"
                                 z3="-2.70981172">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.68087903"
                                 y3="-1.47889159"
                                 z3="-1.66229142">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.44512838"
                                 y3="2.51889108"
                                 z3="-3.39477867">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.26055259"
                                 y3="0.27268857"
                                 z3="2.17097536">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.09605945"
                                 y3="-1.39439387"
                                 z3="-1.10740869">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.43428059"
                                 y3="1.36179287"
                                 z3="-3.44662454">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.57451375"
                                 y3="0.05039481"
                                 z3="2.74481511">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.41977268"
                                 y3="-2.23302875"
                                 z3="-1.64874979">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.61135461"
                                 y3="-3.30155457"
                                 z3="-0.26660289">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.14013385"
                                 y3="-2.00019515"
                                 z3="-2.60018234">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.16232129"
                                 y3="-2.95438889"
                                 z3="-1.8705828">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.32382467"
                                 y3="-3.74140866"
                                 z3="-2.39430533">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.51853556"
                                 y3="-4.69805507"
                                 z3="0.03244946">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.07965779"
                                 y3="-3.80041523"
                                 z3="0.51630203">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.60364551"
                                 y3="-3.56957558"
                                 z3="1.38470639">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.39731904"
                                 y3="-0.99305176"
                                 z3="0.50241213">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.15563337"
                                 y3="1.0657075"
                                 z3="1.86462818">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.91501544"
                                 y3="1.97840232"
                                 z3="2.36162153">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.20787196"
                                 y3="1.14933618"
                                 z3="-2.03410326">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.90145812"
                                 y3="1.10140539"
                                 z3="-0.43085823">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.17291683"
                                 y3="0.82590021"
                                 z3="-1.19706673">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.04113296"
                                 y3="2.52292535"
                                 z3="-0.77051165">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.67758375"
                                 y3="-0.78923827"
                                 z3="-1.35510476">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.60636425"
                                 y3="-0.93029711"
                                 z3="0.12022552">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.3761606"
                                 y3="1.38787407"
                                 z3="-3.26786978">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.53578807"
                                 y3="3.0606135"
                                 z3="-2.75894205">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.34196006"
                                 y3="-2.51757522"
                                 z3="-1.62208546">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.68627462"
                                 y3="-1.20531188"
                                 z3="-2.72246624">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.23272665"
                                 y3="2.85086333"
                                 z3="-4.41424299">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.9091893"
                                 y3="3.37184392"
                                 z3="-2.89013263">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.53290311"
                                 y3="-0.4031625"
                                 z3="-1.23979669">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.11859211"
                                 y3="-1.62327492"
                                 z3="-0.03928976">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.7573434"
                                 y3="-2.10420022"
                                 z3="-1.60710691">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="2.3167869"
                                 y3="1.62986958"
                                 z3="-4.02982949">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="0.98960675"
                                 y3="0.48042801"
                                 z3="-3.91481322">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="1.78331824"
                                 y3="1.06914884"
                                 z3="-2.45491193">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-3.52196888"
                                 y3="0.53235096"
                                 z3="2.52309026">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-2.42681405"
                                 y3="0.07403857"
                                 z3="3.82490374">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-2.63659943"
                                 y3="-0.98996837"
                                 z3="2.42453373">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a26 a57" order="S"/>
                           <bond atomRefs2="a26 a58" order="S"/>
                           <bond atomRefs2="a26 a56" order="S"/>
                        </bondArray>
                        <formula concise="C20H32N2O3S">
                           <atomArray count="20 32 2 3 1" elementType="C H N O S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">348.29059999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-1.9141,2.1604,1.0999;1.0103,-1.3807,-.0265;.6433,1.007,1.4934;.0298,-.7161,2.8028;-1.945,1.7633,-.5017;-1.5145,.7706,2.0517;1.5427,-2.6317,-.5714;3.0759,-2.422,-.6277;3.2769,-1.2163,.2387;2.0251,-.6912,.5136;.9209,-2.8376,-1.9355;1.1626,-3.7346,.3996;4.4143,-.5937,.7185;1.8823,.4531,1.2808;4.2776,.5634,1.4814;3.0191,1.0805,1.7652;-2.9946,.8785,-.9954;-.6879,1.7887,-1.2525;-2.6664,-.6103,-.9237;-.8791,2.1873,-2.7098;-3.6809,-1.4789,-1.6623;.4451,2.5189,-3.3948;-.2606,.2727,2.171;-5.0961,-1.3944,-1.1074;1.4343,1.3618,-3.4466;-2.5745,.0504,2.7448;3.4198,-2.233,-1.6487;3.6114,-3.3016,-.2666;1.1401,-2.0002,-2.6002;-.1623,-2.9544,-1.8706;1.3238,-3.7414,-2.3943;1.5185,-4.6981,.0324;.0797,-3.8004,.5163;1.6036,-3.5696,1.3847;5.3973,-.9931,.5024;5.1556,1.0657,1.8646;2.915,1.9784,2.3616;-3.2079,1.1493,-2.0341;-3.9015,1.1014,-.4309;-.1729,.8259,-1.1971;-.0411,2.5229,-.7705;-1.6776,-.7892,-1.3551;-2.6064,-.9303,.1202;-1.3762,1.3879,-3.2679;-1.5358,3.0606,-2.7589;-3.342,-2.5176,-1.6221;-3.6863,-1.2053,-2.7225;.2327,2.8509,-4.4142;.9092,3.3718,-2.8901;-5.5329,-.4032,-1.2398;-5.1186,-1.6233,-.0393;-5.7573,-2.1042,-1.6071;2.3168,1.6299,-4.0298;.9896,.4804,-3.9148;1.7833,1.0691,-2.4549;-3.522,.5324,2.5231;-2.4268,.074,3.8249;-2.6366,-.99,2.4245;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "1-OCTANOL"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
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                        x3="-1.914143"
                        y3="2.160377"
                        z3="1.099897"/>
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                        x3="1.010266"
                        y3="-1.380738"
                        z3="-0.026501"/>
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                        id="a3"
                        x3="0.643307"
                        y3="1.007014"
                        z3="1.493425"/>
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                        id="a4"
                        x3="0.029762"
                        y3="-0.716101"
                        z3="2.802818"/>
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                        id="a5"
                        x3="-1.945011"
                        y3="1.763317"
                        z3="-0.501672"/>
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                        id="a6"
                        x3="-1.514456"
                        y3="0.770601"
                        z3="2.051676"/>
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                        id="a7"
                        x3="1.542734"
                        y3="-2.631684"
                        z3="-0.571372"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.075879"
                        y3="-2.421954"
                        z3="-0.627746"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.276878"
                        y3="-1.216346"
                        z3="0.23868"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.025056"
                        y3="-0.691241"
                        z3="0.513598"/>
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                        id="a11"
                        x3="0.920944"
                        y3="-2.83762"
                        z3="-1.93553"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.162557"
                        y3="-3.734621"
                        z3="0.399556"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.414288"
                        y3="-0.593739"
                        z3="0.718453"/>
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                        id="a14"
                        x3="1.882323"
                        y3="0.453075"
                        z3="1.280809"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.277558"
                        y3="0.563406"
                        z3="1.481356"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.019052"
                        y3="1.080533"
                        z3="1.765192"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.994632"
                        y3="0.87846"
                        z3="-0.995419"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.687947"
                        y3="1.788671"
                        z3="-1.252506"/>
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                        id="a19"
                        x3="-2.666368"
                        y3="-0.610291"
                        z3="-0.923696"/>
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                        id="a20"
                        x3="-0.879107"
                        y3="2.187261"
                        z3="-2.709812"/>
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                        id="a21"
                        x3="-3.680879"
                        y3="-1.478892"
                        z3="-1.662291"/>
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                        id="a22"
                        x3="0.445128"
                        y3="2.518891"
                        z3="-3.394779"/>
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                        id="a23"
                        x3="-0.260553"
                        y3="0.272689"
                        z3="2.170975"/>
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                        id="a24"
                        x3="-5.096059"
                        y3="-1.394394"
                        z3="-1.107409"/>
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                        id="a25"
                        x3="1.434281"
                        y3="1.361793"
                        z3="-3.446625"/>
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                        id="a26"
                        x3="-2.574514"
                        y3="0.050395"
                        z3="2.744815"/>
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                        id="a27"
                        x3="3.419773"
                        y3="-2.233029"
                        z3="-1.64875"/>
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                        id="a28"
                        x3="3.611355"
                        y3="-3.301555"
                        z3="-0.266603"/>
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                        id="a29"
                        x3="1.140134"
                        y3="-2.000195"
                        z3="-2.600182"/>
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                        id="a30"
                        x3="-0.162321"
                        y3="-2.954389"
                        z3="-1.870583"/>
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                        id="a31"
                        x3="1.323825"
                        y3="-3.741409"
                        z3="-2.394305"/>
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                        x3="1.518536"
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                        id="a33"
                        x3="0.079658"
                        y3="-3.800415"
                        z3="0.516302"/>
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                        id="a34"
                        x3="1.603646"
                        y3="-3.569576"
                        z3="1.384706"/>
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                        id="a35"
                        x3="5.397319"
                        y3="-0.993052"
                        z3="0.502412"/>
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                        id="a36"
                        x3="5.155633"
                        y3="1.065707"
                        z3="1.864628"/>
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                        id="a37"
                        x3="2.915015"
                        y3="1.978402"
                        z3="2.361622"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.207872"
                        y3="1.149336"
                        z3="-2.034103"/>
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                        id="a39"
                        x3="-3.901458"
                        y3="1.101405"
                        z3="-0.430858"/>
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                        id="a40"
                        x3="-0.172917"
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                        z3="-1.197067"/>
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                        id="a41"
                        x3="-0.041133"
                        y3="2.522925"
                        z3="-0.770512"/>
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                        id="a42"
                        x3="-1.677584"
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                        id="a43"
                        x3="-2.606364"
                        y3="-0.930297"
                        z3="0.120226"/>
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                        id="a44"
                        x3="-1.376161"
                        y3="1.387874"
                        z3="-3.26787"/>
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                        x3="-1.535788"
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                        z3="-2.758942"/>
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                        id="a46"
                        x3="-3.34196"
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                        id="a47"
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                        id="a48"
                        x3="0.232727"
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                        z3="-4.414243"/>
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                        id="a49"
                        x3="0.909189"
                        y3="3.371844"
                        z3="-2.890133"/>
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                        id="a50"
                        x3="-5.532903"
                        y3="-0.403162"
                        z3="-1.239797"/>
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                        id="a51"
                        x3="-5.118592"
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                        z3="-0.03929"/>
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                        id="a52"
                        x3="-5.757343"
                        y3="-2.1042"
                        z3="-1.607107"/>
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                        id="a53"
                        x3="2.316787"
                        y3="1.62987"
                        z3="-4.029829"/>
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                        id="a54"
                        x3="0.989607"
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                        z3="-3.914813"/>
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                        id="a55"
                        x3="1.783318"
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                        z3="-2.454912"/>
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                        id="a56"
                        x3="-3.521969"
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                        id="a57"
                        x3="-2.426814"
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                        id="a58"
                        x3="-2.636599"
                        y3="-0.989968"
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               <bondArray>
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                  <bond atomRefs2="a1 a5" order="S"/>
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                  <bond atomRefs2="a2 a7" order="S"/>
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                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a26 a58" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
               </bondArray>
               <formula concise="C20H32N2O3S">
                  <atomArray count="20 32 2 3 1" elementType="C H N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.29059999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-1.9141,2.1604,1.0999;1.0103,-1.3807,-.0265;.6433,1.007,1.4934;.0298,-.7161,2.8028;-1.945,1.7633,-.5017;-1.5145,.7706,2.0517;1.5427,-2.6317,-.5714;3.0759,-2.422,-.6277;3.2769,-1.2163,.2387;2.0251,-.6912,.5136;.9209,-2.8376,-1.9355;1.1626,-3.7346,.3996;4.4143,-.5937,.7185;1.8823,.4531,1.2808;4.2776,.5634,1.4814;3.0191,1.0805,1.7652;-2.9946,.8785,-.9954;-.6879,1.7887,-1.2525;-2.6664,-.6103,-.9237;-.8791,2.1873,-2.7098;-3.6809,-1.4789,-1.6623;.4451,2.5189,-3.3948;-.2606,.2727,2.171;-5.0961,-1.3944,-1.1074;1.4343,1.3618,-3.4466;-2.5745,.0504,2.7448;3.4198,-2.233,-1.6487;3.6114,-3.3016,-.2666;1.1401,-2.0002,-2.6002;-.1623,-2.9544,-1.8706;1.3238,-3.7414,-2.3943;1.5185,-4.6981,.0324;.0797,-3.8004,.5163;1.6036,-3.5696,1.3847;5.3973,-.9931,.5024;5.1556,1.0657,1.8646;2.915,1.9784,2.3616;-3.2079,1.1493,-2.0341;-3.9015,1.1014,-.4309;-.1729,.8259,-1.1971;-.0411,2.5229,-.7705;-1.6776,-.7892,-1.3551;-2.6064,-.9303,.1202;-1.3762,1.3879,-3.2679;-1.5358,3.0606,-2.7589;-3.342,-2.5176,-1.6221;-3.6863,-1.2053,-2.7225;.2327,2.8509,-4.4142;.9092,3.3718,-2.8901;-5.5329,-.4032,-1.2398;-5.1186,-1.6233,-.0393;-5.7573,-2.1042,-1.6071;2.3168,1.6299,-4.0298;.9896,.4804,-3.9148;1.7833,1.0691,-2.4549;-3.522,.5324,2.5231;-2.4268,.074,3.8249;-2.6366,-.99,2.4245;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">9.8629</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">S O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.4900 1.6280 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1-OCTANOL</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4279</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3700</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.0100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3370</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2787.8805</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1576.6394</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.9s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.2s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1514.92315661</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2830.98106913</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4345.90422574</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7700.91270933</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3355.00848359</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.02605270</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3023.99819851</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1509.07504189</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00387530</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">102.999915862626</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">102.999915862626</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">205.999831725251</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-129.012128046208</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1265">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 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757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 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160.6113 160.7785 161.1218 161.4434 161.8448 163.1197 163.4057 163.5581 163.9846 164.4287 164.5839 164.8042 165.2451 166.0931 167.6590 168.3418 169.4809 170.5382 172.6574 173.3388 176.4272 177.6185 177.9410 178.7966 181.2820 182.2431 186.5301 187.2901 188.2125 188.9247 189.5090 189.6724 190.5114 192.4941 192.7210 193.6801 194.4190 195.3503 196.1451 196.9810 198.4248 203.8527 205.1493 206.5294 207.2926 208.8746 250.0183 255.6754 262.5682 550.4357 618.4860 624.5556 633.1555 633.5498 634.9261 638.6588 639.5254 640.0514 640.8699 642.0618 643.1355 643.2337 643.5444 645.4856 646.7297 646.9323 647.7495 647.9658 651.0296 657.3531 893.7289 897.6234 1199.1131 1212.7404 1217.5345</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="58">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="58">S O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="58">0.009982 -0.356651 -0.317578 -0.480437 -0.125268 -0.168268 0.360989 -0.134527 -0.099191 0.308066 -0.316275 -0.324271 -0.178703 0.078385 -0.157159 -0.210260 -0.135153 -0.087047 -0.081567 -0.096037 -0.115160 -0.113903 0.473069 -0.274849 -0.270012 -0.177296 0.092289 0.099954 0.097036 0.097419 0.116586 0.101814 0.099287 0.109923 0.149100 0.154840 0.146612 0.106528 0.104987 0.041368 0.097033 0.055278 0.077633 0.068333 0.077213 0.068256 0.062028 0.070527 0.058619 0.081443 0.079466 0.093302 0.096338 0.079035 0.072636 0.101613 0.124434 0.108193</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="58">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="58">S O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="58">15.9900 8.3567 8.3176 8.4804 7.1253 7.1683 5.6390 6.1345 6.0992 5.6919 6.3163 6.3243 6.1787 5.9216 6.1572 6.2103 6.1352 6.0870 6.0816 6.0960 6.1152 6.1139 5.5269 6.2748 6.2700 6.1773 0.9077 0.9000 0.9030 0.9026 0.8834 0.8982 0.9007 0.8901 0.8509 0.8452 0.8534 0.8935 0.8950 0.9586 0.9030 0.9447 0.9224 0.9317 0.9228 0.9317 0.9380 0.9295 0.9414 0.9186 0.9205 0.9067 0.9037 0.9210 0.9274 0.8984 0.8756 0.8918</array>
                     <array dataType="xsd:double" dictRef="o:za" size="58">16.0000 8.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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="58">0.0100 -0.3567 -0.3176 -0.4804 -0.1253 -0.1683 0.3610 -0.1345 -0.0992 0.3081 -0.3163 -0.3243 -0.1787 0.0784 -0.1572 -0.2103 -0.1352 -0.0870 -0.0816 -0.0960 -0.1152 -0.1139 0.4731 -0.2748 -0.2700 -0.1773 0.0923 0.1000 0.0970 0.0974 0.1166 0.1018 0.0993 0.1099 0.1491 0.1548 0.1466 0.1065 0.1050 0.0414 0.0970 0.0553 0.0776 0.0683 0.0772 0.0683 0.0620 0.0705 0.0586 0.0814 0.0795 0.0933 0.0963 0.0790 0.0726 0.1016 0.1244 0.1082</array>
                     <array dataType="xsd:double" dictRef="o:va" size="58">2.3427 2.0640 2.0773 2.0345 3.0627 3.1420 3.7241 4.0196 3.6853 3.8481 3.9416 3.9775 3.9502 3.7792 3.8790 4.0061 3.9303 3.9439 3.8041 3.8491 3.9211 3.9079 4.2817 3.9340 3.9297 3.8822 1.0074 1.0035 1.0023 1.0037 1.0049 1.0056 1.0073 0.9987 0.9969 0.9897 1.0005 0.9886 1.0099 1.0027 1.0150 1.0227 1.0095 1.0082 1.0175 1.0077 1.0077 1.0074 1.0088 0.9987 1.0006 1.0047 1.0062 1.0012 0.9973 1.0136 0.9966 0.9896</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="58">2.3427 2.0640 2.0773 2.0345 3.0627 3.1420 3.7241 4.0196 3.6853 3.8481 3.9416 3.9775 3.9502 3.7792 3.8790 4.0061 3.9303 3.9439 3.8041 3.8491 3.9211 3.9079 4.2817 3.9340 3.9297 3.8822 1.0074 1.0035 1.0023 1.0037 1.0049 1.0056 1.0073 0.9987 0.9969 0.9897 1.0005 0.9886 1.0099 1.0027 1.0150 1.0227 1.0095 1.0082 1.0175 1.0077 1.0077 1.0074 1.0088 0.9987 1.0006 1.0047 1.0062 1.0012 0.9973 1.0136 0.9966 0.9896</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="58">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 -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="59">1.1742 0.9435 0.8211 1.0949 0.8649 1.1031 1.8765 0.9103 0.9689 1.2468 0.9024 0.9563 0.9380 0.9503 0.9553 0.9939 1.0049 1.3363 1.3855 1.3252 0.9880 0.9982 0.9842 0.9877 0.9933 0.9766 1.4305 0.9813 1.4510 1.4175 0.9899 0.9765 0.8970 1.0013 1.0034 0.9216 1.0083 0.9764 0.9423 1.0018 0.9941 0.9405 1.0081 1.0024 0.9350 1.0055 1.0078 0.9323 1.0093 1.0091 0.9926 0.9927 0.9984 0.9993 0.9929 0.9907 0.9801 0.9795 0.9806</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="59">0 4 0 5 1 6 1 9 2 13 2 22 3 22 4 16 4 17 5 22 5 25 6 7 6 10 6 11 7 8 7 26 7 27 8 9 8 12 9 13 10 28 10 29 10 30 11 31 11 32 11 33 12 14 12 34 13 15 14 15 14 35 15 36 16 18 16 37 16 38 17 19 17 39 17 40 18 20 18 41 18 42 19 21 19 43 19 44 20 23 20 45 20 46 21 24 21 47 21 48 23 49 23 50 23 51 24 52 24 53 24 54 25 55 25 56 25 57</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.034964166</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1514.958120778450</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-13.86865 13.89595 0.02729 -13.50447 12.62962 -0.87485 -28.65221 26.65739 -1.99482</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.17840</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">5.53704</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
