<?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="-1.939452"
                        y3="2.188781"
                        z3="0.852432"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.951139"
                        y3="-1.414214"
                        z3="0.048082"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.646457"
                        y3="1.139631"
                        z3="1.274298"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.160712"
                        y3="-0.396943"
                        z3="2.835584"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.185218"
                        y3="1.57231"
                        z3="-0.661337"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.476145"
                        y3="0.920764"
                        z3="1.942535"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.465575"
                        y3="-2.673069"
                        z3="-0.501175"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.990161"
                        y3="-2.453094"
                        z3="-0.663516"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.226589"
                        y3="-1.166614"
                        z3="0.065203"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.991106"
                        y3="-0.648488"
                        z3="0.411482"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.760197"
                        y3="-2.910866"
                        z3="-1.818992"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.160294"
                        y3="-3.760101"
                        z3="0.511694"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.381534"
                        y3="-0.463632"
                        z3="0.355987"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.881367"
                        y3="0.576005"
                        z3="1.048262"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.27805"
                        y3="0.765429"
                        z3="1.00312"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.03465"
                        y3="1.281694"
                        z3="1.350125"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.306343"
                        y3="0.662643"
                        z3="-0.880793"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.054993"
                        y3="1.377189"
                        z3="-1.570378"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.975756"
                        y3="-0.8214"
                        z3="-0.731874"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.189344"
                        y3="2.613225"
                        z3="-1.752521"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.225106"
                        y3="-1.696941"
                        z3="-0.704903"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.839307"
                        y3="2.448074"
                        z3="-2.870162"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.205758"
                        y3="0.47671"
                        z3="2.080191"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.060067"
                        y3="-1.625878"
                        z3="-1.976358"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.886126"
                        y3="1.371708"
                        z3="-2.614311"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.538754"
                        y3="0.313374"
                        z3="2.732399"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.273676"
                        y3="-2.366076"
                        z3="-1.715573"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.557944"
                        y3="-3.28657"
                        z3="-0.247104"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.95003"
                        y3="-2.095449"
                        z3="-2.5190"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.318292"
                        y3="-3.008932"
                        z3="-1.683525"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.124504"
                        y3="-3.832495"
                        z3="-2.273226"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.509812"
                        y3="-4.723292"
                        z3="0.139167"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.088066"
                        y3="-3.840658"
                        z3="0.695555"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.66154"
                        y3="-3.568412"
                        z3="1.462179"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.351493"
                        y3="-0.85611"
                        z3="0.0788"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.170294"
                        y3="1.328491"
                        z3="1.240478"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.956208"
                        y3="2.242628"
                        z3="1.842538"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.688812"
                        y3="0.853568"
                        z3="-1.887462"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.100761"
                        y3="0.93967"
                        z3="-0.18435"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.494215"
                        y3="1.120931"
                        z3="-2.539295"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.450371"
                        y3="0.515805"
                        z3="-1.275131"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.328077"
                        y3="-1.142477"
                        z3="-1.553946"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.404461"
                        y3="-0.98331"
                        z3="0.185961"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.836156"
                        y3="3.462191"
                        z3="-1.988766"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.324284"
                        y3="2.863713"
                        z3="-0.821786"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.84209"
                        y3="-1.41644"
                        z3="0.154536"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.921883"
                        y3="-2.73268"
                        z3="-0.534165"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.321584"
                        y3="2.237781"
                        z3="-3.810828"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.345282"
                        y3="3.405803"
                        z3="-3.014184"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.896426"
                        y3="-2.32473"
                        z3="-1.935113"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.463228"
                        y3="-1.879628"
                        z3="-2.854817"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.479085"
                        y3="-0.632279"
                        z3="-2.14002"/>
                  <atom elementType="H"
                        id="a53"
                        x3="2.62072"
                        y3="1.345089"
                        z3="-3.42031"/>
                  <atom elementType="H"
                        id="a54"
                        x3="1.447575"
                        y3="0.374814"
                        z3="-2.546125"/>
                  <atom elementType="H"
                        id="a55"
                        x3="2.428061"
                        y3="1.559342"
                        z3="-1.684853"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-3.358226"
                        y3="0.004076"
                        z3="2.086548"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-2.92622"
                        y3="1.017502"
                        z3="3.468096"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-2.175684"
                        y3="-0.564753"
                        z3="3.258042"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" 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 a18" order="S"/>
                  <bond atomRefs2="a5 a17" 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 a34" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" 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 a20" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a49" 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 a53" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a26 a58" 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:-1.9395,2.1888,.8524;.9511,-1.4142,.0481;.6465,1.1396,1.2743;.1607,-.3969,2.8356;-2.1852,1.5723,-.6613;-1.4761,.9208,1.9425;1.4656,-2.6731,-.5012;2.9902,-2.4531,-.6635;3.2266,-1.1666,.0652;1.9911,-.6485,.4115;.7602,-2.9109,-1.819;1.1603,-3.7601,.5117;4.3815,-.4636,.356;1.8814,.576,1.0483;4.2781,.7654,1.0031;3.0347,1.2817,1.3501;-3.3063,.6626,-.8808;-1.055,1.3772,-1.5704;-2.9758,-.8214,-.7319;-.1893,2.6132,-1.7525;-4.2251,-1.6969,-.7049;.8393,2.4481,-2.8702;-.2058,.4767,2.0802;-5.0601,-1.6259,-1.9764;1.8861,1.3717,-2.6143;-2.5388,.3134,2.7324;3.2737,-2.3661,-1.7156;3.5579,-3.2866,-.2471;.95,-2.0954,-2.519;-.3183,-3.0089,-1.6835;1.1245,-3.8325,-2.2732;1.5098,-4.7233,.1392;.0881,-3.8407,.6956;1.6615,-3.5684,1.4622;5.3515,-.8561,.0788;5.1703,1.3285,1.2405;2.9562,2.2426,1.8425;-3.6888,.8536,-1.8875;-4.1008,.9397,-.1844;-1.4942,1.1209,-2.5393;-.4504,.5158,-1.2751;-2.3281,-1.1425,-1.5539;-2.4045,-.9833,.186;-.8362,3.4622,-1.9888;.3243,2.8637,-.8218;-4.8421,-1.4164,.1545;-3.9219,-2.7327,-.5342;.3216,2.2378,-3.8108;1.3453,3.4058,-3.0142;-5.8964,-2.3247,-1.9351;-4.4632,-1.8796,-2.8548;-5.4791,-.6323,-2.14;2.6207,1.3451,-3.4203;1.4476,.3748,-2.5461;2.4281,1.5593,-1.6849;-3.3582,.0041,2.0865;-2.9262,1.0175,3.4681;-2.1757,-.5648,3.258;</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">2853.3963622852 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">4.731e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.557 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">0.275 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.838 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="-1.93945175"
                                 y3="2.18878061"
                                 z3="0.85243207">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.95113907"
                                 y3="-1.41421432"
                                 z3="0.04808155">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.64645694"
                                 y3="1.1396308"
                                 z3="1.27429762">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.16071221"
                                 y3="-0.39694292"
                                 z3="2.83558354">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.18521815"
                                 y3="1.57231006"
                                 z3="-0.6613375">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.47614483"
                                 y3="0.92076385"
                                 z3="1.94253544">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.46557474"
                                 y3="-2.67306879"
                                 z3="-0.50117543">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.99016136"
                                 y3="-2.45309398"
                                 z3="-0.66351633">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.22658933"
                                 y3="-1.16661448"
                                 z3="0.06520275">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.9911059"
                                 y3="-0.64848772"
                                 z3="0.41148151">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.76019709"
                                 y3="-2.91086601"
                                 z3="-1.81899168">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.16029427"
                                 y3="-3.7601008"
                                 z3="0.51169429">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.3815337"
                                 y3="-0.46363161"
                                 z3="0.35598665">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.88136736"
                                 y3="0.57600503"
                                 z3="1.04826152">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.27805047"
                                 y3="0.76542898"
                                 z3="1.0031203">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.03465029"
                                 y3="1.28169364"
                                 z3="1.35012467">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.30634267"
                                 y3="0.6626431"
                                 z3="-0.88079252">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.05499265"
                                 y3="1.37718916"
                                 z3="-1.57037841">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.97575607"
                                 y3="-0.82139993"
                                 z3="-0.73187421">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.18934372"
                                 y3="2.61322501"
                                 z3="-1.75252052">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.22510633"
                                 y3="-1.69694118"
                                 z3="-0.70490326">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.83930696"
                                 y3="2.44807383"
                                 z3="-2.87016186">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.20575767"
                                 y3="0.47671"
                                 z3="2.08019113">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.06006703"
                                 y3="-1.6258779"
                                 z3="-1.97635811">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.8861258"
                                 y3="1.37170788"
                                 z3="-2.61431126">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.53875406"
                                 y3="0.31337398"
                                 z3="2.73239871">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.27367648"
                                 y3="-2.36607615"
                                 z3="-1.71557313">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.55794404"
                                 y3="-3.28656973"
                                 z3="-0.24710422">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.95002982"
                                 y3="-2.09544901"
                                 z3="-2.51899994">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.31829237"
                                 y3="-3.00893233"
                                 z3="-1.68352494">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.124504"
                                 y3="-3.83249535"
                                 z3="-2.27322581">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.50981186"
                                 y3="-4.72329193"
                                 z3="0.13916688">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.08806608"
                                 y3="-3.8406577"
                                 z3="0.69555535">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.66154005"
                                 y3="-3.56841237"
                                 z3="1.46217945">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.35149306"
                                 y3="-0.85610987"
                                 z3="0.07880002">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.17029351"
                                 y3="1.32849074"
                                 z3="1.24047767">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.95620763"
                                 y3="2.24262834"
                                 z3="1.84253834">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.6888122"
                                 y3="0.85356835"
                                 z3="-1.88746195">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.10076056"
                                 y3="0.93967038"
                                 z3="-0.18435004">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.49421497"
                                 y3="1.12093112"
                                 z3="-2.53929452">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.45037097"
                                 y3="0.51580481"
                                 z3="-1.27513103">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.32807714"
                                 y3="-1.14247684"
                                 z3="-1.55394561">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.40446082"
                                 y3="-0.98331009"
                                 z3="0.18596081">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.83615609"
                                 y3="3.46219113"
                                 z3="-1.98876608">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.32428424"
                                 y3="2.86371261"
                                 z3="-0.82178643">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.84208955"
                                 y3="-1.41644006"
                                 z3="0.15453589">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.92188312"
                                 y3="-2.73267988"
                                 z3="-0.53416527">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.32158388"
                                 y3="2.23778114"
                                 z3="-3.81082829">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.3452818"
                                 y3="3.40580328"
                                 z3="-3.01418407">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.89642571"
                                 y3="-2.32472979"
                                 z3="-1.9351131">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.46322764"
                                 y3="-1.87962797"
                                 z3="-2.85481669">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.47908501"
                                 y3="-0.63227924"
                                 z3="-2.14001956">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="2.62072009"
                                 y3="1.34508883"
                                 z3="-3.42030997">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.44757511"
                                 y3="0.37481412"
                                 z3="-2.54612485">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="2.42806097"
                                 y3="1.55934241"
                                 z3="-1.68485255">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-3.35822612"
                                 y3="0.00407562"
                                 z3="2.08654845">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-2.92622018"
                                 y3="1.0175023"
                                 z3="3.46809587">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-2.17568378"
                                 y3="-0.56475337"
                                 z3="3.25804188">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" 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 a18" order="S"/>
                           <bond atomRefs2="a5 a17" 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 a34" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" 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 a20" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a49" 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 a53" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                           <bond atomRefs2="a26 a56" order="S"/>
                           <bond atomRefs2="a26 a57" order="S"/>
                           <bond atomRefs2="a26 a58" 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:-1.9395,2.1888,.8524;.9511,-1.4142,.0481;.6465,1.1396,1.2743;.1607,-.3969,2.8356;-2.1852,1.5723,-.6613;-1.4761,.9208,1.9425;1.4656,-2.6731,-.5012;2.9902,-2.4531,-.6635;3.2266,-1.1666,.0652;1.9911,-.6485,.4115;.7602,-2.9109,-1.819;1.1603,-3.7601,.5117;4.3815,-.4636,.356;1.8814,.576,1.0483;4.2781,.7654,1.0031;3.0347,1.2817,1.3501;-3.3063,.6626,-.8808;-1.055,1.3772,-1.5704;-2.9758,-.8214,-.7319;-.1893,2.6132,-1.7525;-4.2251,-1.6969,-.7049;.8393,2.4481,-2.8702;-.2058,.4767,2.0802;-5.0601,-1.6259,-1.9764;1.8861,1.3717,-2.6143;-2.5388,.3134,2.7324;3.2737,-2.3661,-1.7156;3.5579,-3.2866,-.2471;.95,-2.0954,-2.519;-.3183,-3.0089,-1.6835;1.1245,-3.8325,-2.2732;1.5098,-4.7233,.1392;.0881,-3.8407,.6956;1.6615,-3.5684,1.4622;5.3515,-.8561,.0788;5.1703,1.3285,1.2405;2.9562,2.2426,1.8425;-3.6888,.8536,-1.8875;-4.1008,.9397,-.1844;-1.4942,1.1209,-2.5393;-.4504,.5158,-1.2751;-2.3281,-1.1425,-1.5539;-2.4045,-.9833,.186;-.8362,3.4622,-1.9888;.3243,2.8637,-.8218;-4.8421,-1.4164,.1545;-3.9219,-2.7327,-.5342;.3216,2.2378,-3.8108;1.3453,3.4058,-3.0142;-5.8964,-2.3247,-1.9351;-4.4632,-1.8796,-2.8548;-5.4791,-.6323,-2.14;2.6207,1.3451,-3.4203;1.4476,.3748,-2.5461;2.4281,1.5593,-1.6849;-3.3582,.0041,2.0865;-2.9262,1.0175,3.4681;-2.1757,-.5648,3.258;</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 "WATER"</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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                        id="a1"
                        x3="-1.939452"
                        y3="2.188781"
                        z3="0.852432"/>
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                        y3="-1.414214"
                        z3="0.048082"/>
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                        id="a3"
                        x3="0.646457"
                        y3="1.139631"
                        z3="1.274298"/>
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                        id="a4"
                        x3="0.160712"
                        y3="-0.396943"
                        z3="2.835584"/>
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                        id="a5"
                        x3="-2.185218"
                        y3="1.57231"
                        z3="-0.661337"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.476145"
                        y3="0.920764"
                        z3="1.942535"/>
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                        id="a7"
                        x3="1.465575"
                        y3="-2.673069"
                        z3="-0.501175"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.990161"
                        y3="-2.453094"
                        z3="-0.663516"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.226589"
                        y3="-1.166614"
                        z3="0.065203"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.991106"
                        y3="-0.648488"
                        z3="0.411482"/>
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                        id="a11"
                        x3="0.760197"
                        y3="-2.910866"
                        z3="-1.818992"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.160294"
                        y3="-3.760101"
                        z3="0.511694"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.381534"
                        y3="-0.463632"
                        z3="0.355987"/>
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                        id="a14"
                        x3="1.881367"
                        y3="0.576005"
                        z3="1.048262"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.27805"
                        y3="0.765429"
                        z3="1.00312"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.03465"
                        y3="1.281694"
                        z3="1.350125"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.306343"
                        y3="0.662643"
                        z3="-0.880793"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.054993"
                        y3="1.377189"
                        z3="-1.570378"/>
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                        id="a19"
                        x3="-2.975756"
                        y3="-0.8214"
                        z3="-0.731874"/>
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                        id="a20"
                        x3="-0.189344"
                        y3="2.613225"
                        z3="-1.752521"/>
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                        id="a21"
                        x3="-4.225106"
                        y3="-1.696941"
                        z3="-0.704903"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.839307"
                        y3="2.448074"
                        z3="-2.870162"/>
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                        id="a23"
                        x3="-0.205758"
                        y3="0.47671"
                        z3="2.080191"/>
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                        id="a24"
                        x3="-5.060067"
                        y3="-1.625878"
                        z3="-1.976358"/>
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                        id="a25"
                        x3="1.886126"
                        y3="1.371708"
                        z3="-2.614311"/>
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                        id="a26"
                        x3="-2.538754"
                        y3="0.313374"
                        z3="2.732399"/>
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                        id="a27"
                        x3="3.273676"
                        y3="-2.366076"
                        z3="-1.715573"/>
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                        id="a28"
                        x3="3.557944"
                        y3="-3.28657"
                        z3="-0.247104"/>
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                        id="a29"
                        x3="0.95003"
                        y3="-2.095449"
                        z3="-2.5190"/>
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                        id="a30"
                        x3="-0.318292"
                        y3="-3.008932"
                        z3="-1.683525"/>
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                        id="a31"
                        x3="1.124504"
                        y3="-3.832495"
                        z3="-2.273226"/>
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                        id="a32"
                        x3="1.509812"
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                        id="a33"
                        x3="0.088066"
                        y3="-3.840658"
                        z3="0.695555"/>
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                        id="a34"
                        x3="1.66154"
                        y3="-3.568412"
                        z3="1.462179"/>
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                        id="a35"
                        x3="5.351493"
                        y3="-0.85611"
                        z3="0.0788"/>
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                        id="a36"
                        x3="5.170294"
                        y3="1.328491"
                        z3="1.240478"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.956208"
                        y3="2.242628"
                        z3="1.842538"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.688812"
                        y3="0.853568"
                        z3="-1.887462"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.100761"
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                        z3="-0.18435"/>
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                        id="a40"
                        x3="-1.494215"
                        y3="1.120931"
                        z3="-2.539295"/>
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                        id="a41"
                        x3="-0.450371"
                        y3="0.515805"
                        z3="-1.275131"/>
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                        id="a42"
                        x3="-2.328077"
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                        z3="-1.553946"/>
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                        id="a43"
                        x3="-2.404461"
                        y3="-0.98331"
                        z3="0.185961"/>
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                        id="a44"
                        x3="-0.836156"
                        y3="3.462191"
                        z3="-1.988766"/>
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                        id="a45"
                        x3="0.324284"
                        y3="2.863713"
                        z3="-0.821786"/>
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                        x3="-4.84209"
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                        z3="0.154536"/>
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                        id="a47"
                        x3="-3.921883"
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                        z3="-0.534165"/>
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                        id="a48"
                        x3="0.321584"
                        y3="2.237781"
                        z3="-3.810828"/>
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                        id="a49"
                        x3="1.345282"
                        y3="3.405803"
                        z3="-3.014184"/>
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                        id="a50"
                        x3="-5.896426"
                        y3="-2.32473"
                        z3="-1.935113"/>
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                        id="a51"
                        x3="-4.463228"
                        y3="-1.879628"
                        z3="-2.854817"/>
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                        id="a52"
                        x3="-5.479085"
                        y3="-0.632279"
                        z3="-2.14002"/>
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                        id="a53"
                        x3="2.62072"
                        y3="1.345089"
                        z3="-3.42031"/>
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                        id="a54"
                        x3="1.447575"
                        y3="0.374814"
                        z3="-2.546125"/>
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                        id="a55"
                        x3="2.428061"
                        y3="1.559342"
                        z3="-1.684853"/>
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                        id="a56"
                        x3="-3.358226"
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                        z3="2.086548"/>
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                        id="a57"
                        x3="-2.92622"
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                        z3="3.468096"/>
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                        id="a58"
                        x3="-2.175684"
                        y3="-0.564753"
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               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
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                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" 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 a34" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" 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 a20" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a49" 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 a53" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a26 a58" 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:-1.9395,2.1888,.8524;.9511,-1.4142,.0481;.6465,1.1396,1.2743;.1607,-.3969,2.8356;-2.1852,1.5723,-.6613;-1.4761,.9208,1.9425;1.4656,-2.6731,-.5012;2.9902,-2.4531,-.6635;3.2266,-1.1666,.0652;1.9911,-.6485,.4115;.7602,-2.9109,-1.819;1.1603,-3.7601,.5117;4.3815,-.4636,.356;1.8814,.576,1.0483;4.2781,.7654,1.0031;3.0347,1.2817,1.3501;-3.3063,.6626,-.8808;-1.055,1.3772,-1.5704;-2.9758,-.8214,-.7319;-.1893,2.6132,-1.7525;-4.2251,-1.6969,-.7049;.8393,2.4481,-2.8702;-.2058,.4767,2.0802;-5.0601,-1.6259,-1.9764;1.8861,1.3717,-2.6143;-2.5388,.3134,2.7324;3.2737,-2.3661,-1.7156;3.5579,-3.2866,-.2471;.95,-2.0954,-2.519;-.3183,-3.0089,-1.6835;1.1245,-3.8325,-2.2732;1.5098,-4.7233,.1392;.0881,-3.8407,.6956;1.6615,-3.5684,1.4622;5.3515,-.8561,.0788;5.1703,1.3285,1.2405;2.9562,2.2426,1.8425;-3.6888,.8536,-1.8875;-4.1008,.9397,-.1844;-1.4942,1.1209,-2.5393;-.4504,.5158,-1.2751;-2.3281,-1.1425,-1.5539;-2.4045,-.9833,.186;-.8362,3.4622,-1.9888;.3243,2.8637,-.8218;-4.8421,-1.4164,.1545;-3.9219,-2.7327,-.5342;.3216,2.2378,-3.8108;1.3453,3.4058,-3.0142;-5.8964,-2.3247,-1.9351;-4.4632,-1.8796,-2.8548;-5.4791,-.6323,-2.14;2.6207,1.3451,-3.4203;1.4476,.3748,-2.5461;2.4281,1.5593,-1.6849;-3.3582,.0041,2.0865;-2.9262,1.0175,3.4681;-2.1757,-.5648,3.258;</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">78.3550</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</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 1.5200 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">WATER</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3323</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</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">3373</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2742.5858</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1564.1266</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">-1514.90900612</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2853.39636229</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4368.30536841</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7746.00938438</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3377.70401598</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03237154</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3023.99491120</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1509.08590507</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00385869</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">103.000297012158</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">103.000297012158</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">206.000594024316</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-129.016965462457</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 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119.3059 119.4344 119.5905 119.8193 119.9016 120.0043 120.0987 120.2157 120.4978 120.6712 120.8793 120.9627 121.0406 121.2505 121.4389 121.5803 121.7460 122.0671 122.3201 122.3482 122.4366 122.5928 122.6545 122.8511 123.1345 123.2038 123.3663 123.3943 123.5697 123.7455 123.8851 124.0523 124.2559 124.5864 125.0183 125.2035 125.2962 125.5947 125.9298 126.0556 126.2977 126.5470 126.7521 126.9610 127.2900 127.3923 127.4593 127.8488 127.9948 128.1030 128.2738 128.6391 128.7759 129.0241 129.0981 129.3006 129.4114 129.5970 129.8034 129.9872 130.0675 130.2260 130.3932 130.5988 130.7130 130.8193 131.0059 131.0866 131.1123 131.2343 131.4686 131.6069 131.9839 132.1410 132.2140 132.3822 132.4932 132.6450 132.8374 133.0717 133.2771 133.4771 133.5492 133.8101 133.9290 134.2307 134.3530 134.5822 134.7100 134.8336 135.0133 135.2051 135.6634 135.8083 136.0962 136.3138 136.3662 136.7197 136.9071 137.1724 137.3804 137.5138 137.6729 137.7335 137.8669 138.4187 138.5594 138.5862 138.9160 139.1166 139.4181 139.6065 139.9099 140.0818 140.1940 140.6469 140.8409 141.0041 141.1506 141.4242 141.6013 141.8942 142.0204 142.3275 142.6701 142.8454 142.9773 143.2338 143.5875 143.6832 143.9348 144.3641 144.4056 144.5828 144.8948 145.2953 145.5827 145.6519 145.8175 145.9900 146.0091 146.1232 146.2659 146.3593 146.4042 146.7481 146.7699 146.9793 147.2065 147.3469 147.7140 147.9017 148.0841 148.0922 148.3899 148.4691 148.5739 148.8848 149.0830 149.1781 149.4737 149.6241 149.7799 149.8162 150.0251 150.1841 150.2882 150.3755 150.6115 150.8300 150.9105 151.0161 151.0980 151.1644 151.2160 151.7031 151.8197 151.9872 152.2010 152.3455 152.5067 152.7305 152.8012 153.2031 153.3129 153.3789 153.7032 153.9514 154.0667 154.3575 154.5543 154.6566 154.7955 154.9850 155.1428 155.3909 155.5109 155.7039 155.8558 156.1788 156.4329 156.5513 156.7476 157.4061 157.4551 157.5899 157.8461 157.9100 158.0249 158.2567 158.2952 158.5690 158.6124 158.6591 158.7953 158.9280 159.0019 159.4467 159.7005 159.8601 160.2454 160.3833 160.4625 160.7743 160.8919 161.1182 161.5590 162.1955 162.7881 163.1534 163.6022 163.8802 164.2638 164.5072 164.9517 165.9339 167.5186 169.0141 169.6706 170.9657 172.6188 173.0242 176.5588 177.4523 177.5984 178.6852 181.4028 182.2182 186.6957 187.1307 188.0554 188.8480 189.6574 189.6920 190.8489 192.7415 192.9414 193.7110 194.3410 195.3315 196.0431 196.7956 198.7233 203.7913 205.2312 206.6801 207.6066 208.9243 250.5365 255.4055 262.5206 551.0533 619.9896 624.8283 633.2256 633.6894 635.0415 639.3009 639.4227 639.9834 641.2698 641.6144 642.3209 643.5578 644.4150 645.3357 646.9626 647.6855 647.7759 648.7118 651.0847 657.4374 893.5146 897.8291 1199.1184 1213.2637 1217.4579</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">0.014401 -0.368175 -0.311927 -0.512661 -0.143852 -0.153612 0.363807 -0.137046 -0.124762 0.358629 -0.326268 -0.323110 -0.156020 0.024950 -0.168927 -0.200796 -0.097080 -0.081344 -0.124286 -0.114554 -0.106919 -0.103948 0.468315 -0.276353 -0.264120 -0.180139 0.096096 0.101746 0.109181 0.099673 0.118136 0.103773 0.100719 0.107865 0.152303 0.159327 0.147852 0.099644 0.101818 0.106896 0.042453 0.076429 0.078005 0.079611 0.067974 0.059628 0.070058 0.058278 0.071029 0.092691 0.082279 0.081443 0.102002 0.064479 0.067301 0.105622 0.127687 0.113800</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">15.9856 8.3682 8.3119 8.5127 7.1439 7.1536 5.6362 6.1370 6.1248 5.6414 6.3263 6.3231 6.1560 5.9750 6.1689 6.2008 6.0971 6.0813 6.1243 6.1146 6.1069 6.1039 5.5317 6.2764 6.2641 6.1801 0.9039 0.8983 0.8908 0.9003 0.8819 0.8962 0.8993 0.8921 0.8477 0.8407 0.8521 0.9004 0.8982 0.8931 0.9575 0.9236 0.9220 0.9204 0.9320 0.9404 0.9299 0.9417 0.9290 0.9073 0.9177 0.9186 0.8980 0.9355 0.9327 0.8944 0.8723 0.8862</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">0.0144 -0.3682 -0.3119 -0.5127 -0.1439 -0.1536 0.3638 -0.1370 -0.1248 0.3586 -0.3263 -0.3231 -0.1560 0.0250 -0.1689 -0.2008 -0.0971 -0.0813 -0.1243 -0.1146 -0.1069 -0.1039 0.4683 -0.2764 -0.2641 -0.1801 0.0961 0.1017 0.1092 0.0997 0.1181 0.1038 0.1007 0.1079 0.1523 0.1593 0.1479 0.0996 0.1018 0.1069 0.0425 0.0764 0.0780 0.0796 0.0680 0.0596 0.0701 0.0583 0.0710 0.0927 0.0823 0.0814 0.1020 0.0645 0.0673 0.1056 0.1277 0.1138</array>
                     <array dataType="xsd:double" dictRef="o:va" size="58">2.3247 2.0448 2.0588 1.9971 3.0344 3.1417 3.7047 4.0463 3.6994 3.7466 3.9477 3.9784 3.9323 3.7323 3.8732 3.9679 3.8952 3.9080 3.8105 3.8793 3.9112 3.9156 4.2881 3.9334 3.9413 3.8889 1.0081 1.0043 0.9911 1.0036 1.0048 1.0046 1.0060 0.9982 0.9949 0.9883 1.0007 0.9964 1.0072 0.9957 1.0039 1.0113 1.0153 1.0184 1.0228 1.0076 1.0062 1.0098 1.0072 1.0047 0.9991 0.9984 1.0060 1.0000 1.0042 0.9917 0.9959 1.0171</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="58">2.3247 2.0448 2.0588 1.9971 3.0344 3.1417 3.7047 4.0463 3.6994 3.7466 3.9477 3.9784 3.9323 3.7323 3.8732 3.9679 3.8952 3.9080 3.8105 3.8793 3.9112 3.9156 4.2881 3.9334 3.9413 3.8889 1.0081 1.0043 0.9911 1.0036 1.0048 1.0046 1.0060 0.9982 0.9949 0.9883 1.0007 0.9964 1.0072 0.9957 1.0039 1.0113 1.0153 1.0184 1.0228 1.0076 1.0062 1.0098 1.0072 1.0047 0.9991 0.9984 1.0060 1.0000 1.0042 0.9917 0.9959 1.0171</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">1.1670 0.9129 0.8007 1.0905 0.8660 1.1015 1.8490 0.9116 0.9271 1.2779 0.8892 0.9573 0.9406 0.9473 0.9762 0.9970 1.0029 1.3269 1.3881 1.2809 0.9806 0.9978 0.9872 0.9872 0.9939 0.9786 1.4268 0.9850 1.4483 1.4082 0.9913 0.9858 0.8966 0.9962 1.0046 0.9291 0.9793 0.9973 0.9498 1.0004 1.0046 0.9369 0.9974 1.0150 0.9351 1.0066 1.0077 0.9413 1.0107 1.0057 0.9987 0.9921 0.9926 0.9980 0.9893 0.9877 0.9808 0.9865 0.9783</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">-0.036380613</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1514.945386735084</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-13.60354 13.38699 -0.21654 -15.22491 14.04341 -1.18149 -24.93240 22.85815 -2.07425</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.39694</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">6.09254</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
