<?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="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">S O O O O C C C 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</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="52">1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.341649"
                        y3="-2.532469"
                        z3="0.330436"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.507127"
                        y3="2.284491"
                        z3="0.06676"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.110766"
                        y3="0.489048"
                        z3="1.34581"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.734125"
                        y3="-4.05271"
                        z3="0.91095"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.558741"
                        y3="2.547472"
                        z3="-0.998798"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.668133"
                        y3="-0.625106"
                        z3="-0.109076"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.486002"
                        y3="-1.163459"
                        z3="-0.837001"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.571394"
                        y3="0.329072"
                        z3="-0.550904"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.850465"
                        y3="-0.952642"
                        z3="1.352524"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.971068"
                        y3="-0.504044"
                        z3="-0.862961"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.517287"
                        y3="-2.070255"
                        z3="-0.180055"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.656793"
                        y3="0.992147"
                        z3="0.402843"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.198584"
                        y3="-2.057558"
                        z3="-0.354457"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.370827"
                        y3="-1.120776"
                        z3="-1.169993"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.357662"
                        y3="-3.050782"
                        z3="0.371283"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.946075"
                        y3="-0.923729"
                        z3="-0.42076"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.578832"
                        y3="3.04604"
                        z3="0.82942"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.183461"
                        y3="2.846499"
                        z3="0.342357"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.015076"
                        y3="2.852189"
                        z3="1.120398"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.216784"
                        y3="2.660289"
                        z3="-0.93747"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.040011"
                        y3="2.670346"
                        z3="0.253341"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.508842"
                        y3="2.533301"
                        z3="0.436783"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.981881"
                        y3="1.131957"
                        z3="0.134438"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.939396"
                        y3="0.149121"
                        z3="1.117237"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.410236"
                        y3="0.786148"
                        z3="-1.141507"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.317117"
                        y3="-1.153497"
                        z3="0.832825"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.784796"
                        y3="-0.518303"
                        z3="-1.431417"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.73653"
                        y3="-1.492438"
                        z3="-0.445831"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.644732"
                        y3="-1.392459"
                        z3="-1.888667"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.825869"
                        y3="0.948022"
                        z3="-1.40354"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.435328"
                        y3="-0.175609"
                        z3="1.847262"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.914143"
                        y3="-1.058036"
                        z3="1.893893"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.402242"
                        y3="-1.889411"
                        z3="1.45068"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.8152"
                        y3="-0.282929"
                        z3="-1.919738"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.591249"
                        y3="0.290668"
                        z3="-0.445442"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.537107"
                        y3="-1.435007"
                        z3="-0.800608"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.926964"
                        y3="-2.833147"
                        z3="0.475036"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.169264"
                        y3="-1.569431"
                        z3="-2.147877"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.860793"
                        y3="-0.163933"
                        z3="-1.350612"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.763762"
                        y3="-0.62677"
                        z3="-1.074053"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.839675"
                        y3="-0.178217"
                        z3="0.366608"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.649559"
                        y3="2.805656"
                        z3="1.891783"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.891584"
                        y3="4.08325"
                        z3="0.70006"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.095098"
                        y3="2.964209"
                        z3="2.189839"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.318567"
                        y3="2.592007"
                        z3="-1.870251"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.745839"
                        y3="2.799293"
                        z3="1.468143"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.034716"
                        y3="3.252241"
                        z3="-0.197887"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.596838"
                        y3="0.401408"
                        z3="2.113894"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.447903"
                        y3="1.541224"
                        z3="-1.917452"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.270755"
                        y3="-1.908094"
                        z3="1.606166"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.113462"
                        y3="-0.773894"
                        z3="-2.430341"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.019494"
                        y3="-2.511748"
                        z3="-0.671219"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
               </bondArray>
               <formula concise="C23H24O4S">
                  <atomArray count="23 24 4 1" elementType="C H O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.3086999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H24O4S/c1-23(2)19(12-17-8-9-28-22(17)25)20(23)21(24)27-14-16-11-18(26-13-16)10-15-6-4-3-5-7-15/h3-7,11-13,19-20H,8-10,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,28,26,27,24,25,14,16,22,19,11,20,17,23,18,13,21,7,8,12,15,6,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,22.3,24.1,25.1/rA:52nSOO1O1OCCCCCC3C3C3CC3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s2s3s8;s11;s13;s1s4s13;s1s14;s2;s17;s18;s5s18;s5s19;s21;s22;s23;s23;s24;s25;s26s27;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s16;s17;s17;s19;s20;s22;s22;s24;s25;s26;s27;s28;/rC:-1.3416,-2.5325,.3304;2.5071,2.2845,.0668;2.1108,.489,1.3458;.7341,-4.0527,.911;-1.5587,2.5475,-.9988;4.6681,-.6251,-.1091;3.486,-1.1635,-.837;3.5714,.3291,-.5509;4.8505,-.9526,1.3525;5.9711,-.504,-.863;2.5173,-2.0703,-.1801;2.6568,.9921,.4028;1.1986,-2.0576,-.3545;.3708,-1.1208,-1.17;.3577,-3.0508,.3713;-.9461,-.9237,-.4208;1.5788,3.046,.8294;.1835,2.8465,.3424;-1.0151,2.8522,1.1204;-.2168,2.6603,-.9375;-2.04,2.6703,.2533;-3.5088,2.5333,.4368;-3.9819,1.132,.1344;-3.9394,.1491,1.1172;-4.4102,.7861,-1.1415;-4.3171,-1.1535,.8328;-4.7848,-.5183,-1.4314;-4.7365,-1.4924,-.4458;3.6447,-1.3925,-1.8887;3.8259,.948,-1.4035;5.4353,-.1756,1.8473;3.9141,-1.058,1.8939;5.4022,-1.8894,1.4507;5.8152,-.2829,-1.9197;6.5912,.2907,-.4454;6.5371,-1.435,-.8006;2.927,-2.8331,.475;.1693,-1.5694,-2.1479;.8608,-.1639,-1.3506;-1.7638,-.6268,-1.0741;-.8397,-.1782,.3666;1.6496,2.8057,1.8918;1.8916,4.0832,.7001;-1.0951,2.9642,2.1898;.3186,2.592,-1.8703;-3.7458,2.7993,1.4681;-4.0347,3.2522,-.1979;-3.5968,.4014,2.1139;-4.4479,1.5412,-1.9175;-4.2708,-1.9081,1.6062;-5.1135,-.7739,-2.4303;-5.0195,-2.5117,-.6712;</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">1638</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">210</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1215</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2850.2598373351 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">6.877e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.293 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">0.247 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.545 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="-1.34164947"
                                 y3="-2.53246902"
                                 z3="0.33043628">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.50712709"
                                 y3="2.28449121"
                                 z3="0.06675965">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.11076562"
                                 y3="0.48904846"
                                 z3="1.34580961">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.73412475"
                                 y3="-4.05270973"
                                 z3="0.91094957">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.55874076"
                                 y3="2.54747239"
                                 z3="-0.99879759">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.66813256"
                                 y3="-0.62510553"
                                 z3="-0.10907649">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.48600158"
                                 y3="-1.163459"
                                 z3="-0.83700066">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.57139443"
                                 y3="0.32907158"
                                 z3="-0.55090407">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.8504653"
                                 y3="-0.9526423"
                                 z3="1.35252366">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.97106782"
                                 y3="-0.50404442"
                                 z3="-0.86296149">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.51728686"
                                 y3="-2.07025497"
                                 z3="-0.18005487">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.65679268"
                                 y3="0.99214669"
                                 z3="0.40284343">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.19858366"
                                 y3="-2.05755777"
                                 z3="-0.35445659">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.37082728"
                                 y3="-1.12077615"
                                 z3="-1.16999346">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.35766226"
                                 y3="-3.05078225"
                                 z3="0.37128314">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.94607482"
                                 y3="-0.92372852"
                                 z3="-0.42075996">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.57883166"
                                 y3="3.04604016"
                                 z3="0.82942018">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.18346124"
                                 y3="2.84649853"
                                 z3="0.34235727">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.01507648"
                                 y3="2.85218891"
                                 z3="1.12039752">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.21678441"
                                 y3="2.66028918"
                                 z3="-0.93747041">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.04001069"
                                 y3="2.67034644"
                                 z3="0.25334123">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.50884202"
                                 y3="2.53330069"
                                 z3="0.43678304">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.98188112"
                                 y3="1.13195696"
                                 z3="0.134438">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.9393964"
                                 y3="0.14912075"
                                 z3="1.11723749">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.41023607"
                                 y3="0.78614757"
                                 z3="-1.14150714">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.3171168"
                                 y3="-1.15349653"
                                 z3="0.83282536">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.78479595"
                                 y3="-0.51830307"
                                 z3="-1.43141672">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.73653008"
                                 y3="-1.4924377"
                                 z3="-0.4458311">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.64473216"
                                 y3="-1.3924593"
                                 z3="-1.88866722">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.82586866"
                                 y3="0.94802172"
                                 z3="-1.40354046">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.43532842"
                                 y3="-0.17560856"
                                 z3="1.84726157">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.91414258"
                                 y3="-1.05803611"
                                 z3="1.89389289">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.4022423"
                                 y3="-1.88941138"
                                 z3="1.45068016">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.81520002"
                                 y3="-0.2829292"
                                 z3="-1.91973837">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.59124898"
                                 y3="0.29066834"
                                 z3="-0.44544234">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.53710743"
                                 y3="-1.43500747"
                                 z3="-0.80060794">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.92696417"
                                 y3="-2.83314706"
                                 z3="0.47503564">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.16926435"
                                 y3="-1.56943132"
                                 z3="-2.14787712">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.86079266"
                                 y3="-0.16393269"
                                 z3="-1.35061164">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.76376208"
                                 y3="-0.62676952"
                                 z3="-1.07405338">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.83967464"
                                 y3="-0.17821732"
                                 z3="0.36660843">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.64955941"
                                 y3="2.80565575"
                                 z3="1.89178283">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.89158397"
                                 y3="4.08324993"
                                 z3="0.7000596">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.09509841"
                                 y3="2.96420856"
                                 z3="2.18983867">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.31856691"
                                 y3="2.5920073"
                                 z3="-1.87025144">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.74583864"
                                 y3="2.79929254"
                                 z3="1.46814288">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.03471593"
                                 y3="3.25224148"
                                 z3="-0.19788706">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.5968379"
                                 y3="0.40140753"
                                 z3="2.11389361">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.4479031"
                                 y3="1.54122369"
                                 z3="-1.9174523">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.27075519"
                                 y3="-1.90809355"
                                 z3="1.60616552">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.11346189"
                                 y3="-0.7738935"
                                 z3="-2.43034063">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.01949414"
                                 y3="-2.51174795"
                                 z3="-0.67121896">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                        </bondArray>
                        <formula concise="C23H24O4S">
                           <atomArray count="23 24 4 1" elementType="C H O S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.3086999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C23H24O4S/c1-23(2)19(12-17-8-9-28-22(17)25)20(23)21(24)27-14-16-11-18(26-13-16)10-15-6-4-3-5-7-15/h3-7,11-13,19-20H,8-10,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,28,26,27,24,25,14,16,22,19,11,20,17,23,18,13,21,7,8,12,15,6,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,22.3,24.1,25.1/rA:52nSOO1O1OCCCCCC3C3C3CC3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s2s3s8;s11;s13;s1s4s13;s1s14;s2;s17;s18;s5s18;s5s19;s21;s22;s23;s23;s24;s25;s26s27;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s16;s17;s17;s19;s20;s22;s22;s24;s25;s26;s27;s28;/rC:-1.3416,-2.5325,.3304;2.5071,2.2845,.0668;2.1108,.489,1.3458;.7341,-4.0527,.9109;-1.5587,2.5475,-.9988;4.6681,-.6251,-.1091;3.486,-1.1635,-.837;3.5714,.3291,-.5509;4.8505,-.9526,1.3525;5.9711,-.504,-.863;2.5173,-2.0703,-.1801;2.6568,.9921,.4028;1.1986,-2.0576,-.3545;.3708,-1.1208,-1.17;.3577,-3.0508,.3713;-.9461,-.9237,-.4208;1.5788,3.046,.8294;.1835,2.8465,.3424;-1.0151,2.8522,1.1204;-.2168,2.6603,-.9375;-2.04,2.6703,.2533;-3.5088,2.5333,.4368;-3.9819,1.132,.1344;-3.9394,.1491,1.1172;-4.4102,.7861,-1.1415;-4.3171,-1.1535,.8328;-4.7848,-.5183,-1.4314;-4.7365,-1.4924,-.4458;3.6447,-1.3925,-1.8887;3.8259,.948,-1.4035;5.4353,-.1756,1.8473;3.9141,-1.058,1.8939;5.4022,-1.8894,1.4507;5.8152,-.2829,-1.9197;6.5912,.2907,-.4454;6.5371,-1.435,-.8006;2.927,-2.8331,.475;.1693,-1.5694,-2.1479;.8608,-.1639,-1.3506;-1.7638,-.6268,-1.0741;-.8397,-.1782,.3666;1.6496,2.8057,1.8918;1.8916,4.0832,.7001;-1.0951,2.9642,2.1898;.3186,2.592,-1.8703;-3.7458,2.7993,1.4681;-4.0347,3.2522,-.1979;-3.5968,.4014,2.1139;-4.4479,1.5412,-1.9175;-4.2708,-1.9081,1.6062;-5.1135,-.7739,-2.4303;-5.0195,-2.5117,-.6712;</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>
               </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="-1.341649"
                        y3="-2.532469"
                        z3="0.330436"/>
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                        id="a2"
                        x3="2.507127"
                        y3="2.284491"
                        z3="0.06676"/>
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                        id="a3"
                        x3="2.110766"
                        y3="0.489048"
                        z3="1.34581"/>
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                        id="a4"
                        x3="0.734125"
                        y3="-4.05271"
                        z3="0.91095"/>
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                        id="a5"
                        x3="-1.558741"
                        y3="2.547472"
                        z3="-0.998798"/>
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                        id="a6"
                        x3="4.668133"
                        y3="-0.625106"
                        z3="-0.109076"/>
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                        id="a7"
                        x3="3.486002"
                        y3="-1.163459"
                        z3="-0.837001"/>
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                        id="a8"
                        x3="3.571394"
                        y3="0.329072"
                        z3="-0.550904"/>
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                        id="a9"
                        x3="4.850465"
                        y3="-0.952642"
                        z3="1.352524"/>
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                        id="a10"
                        x3="5.971068"
                        y3="-0.504044"
                        z3="-0.862961"/>
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                        id="a11"
                        x3="2.517287"
                        y3="-2.070255"
                        z3="-0.180055"/>
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                        id="a12"
                        x3="2.656793"
                        y3="0.992147"
                        z3="0.402843"/>
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                        id="a13"
                        x3="1.198584"
                        y3="-2.057558"
                        z3="-0.354457"/>
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                        id="a14"
                        x3="0.370827"
                        y3="-1.120776"
                        z3="-1.169993"/>
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                        id="a15"
                        x3="0.357662"
                        y3="-3.050782"
                        z3="0.371283"/>
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                        id="a16"
                        x3="-0.946075"
                        y3="-0.923729"
                        z3="-0.42076"/>
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                        id="a17"
                        x3="1.578832"
                        y3="3.04604"
                        z3="0.82942"/>
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                        id="a18"
                        x3="0.183461"
                        y3="2.846499"
                        z3="0.342357"/>
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                        id="a19"
                        x3="-1.015076"
                        y3="2.852189"
                        z3="1.120398"/>
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                        id="a20"
                        x3="-0.216784"
                        y3="2.660289"
                        z3="-0.93747"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.040011"
                        y3="2.670346"
                        z3="0.253341"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.508842"
                        y3="2.533301"
                        z3="0.436783"/>
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                        id="a23"
                        x3="-3.981881"
                        y3="1.131957"
                        z3="0.134438"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.939396"
                        y3="0.149121"
                        z3="1.117237"/>
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                        id="a25"
                        x3="-4.410236"
                        y3="0.786148"
                        z3="-1.141507"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.317117"
                        y3="-1.153497"
                        z3="0.832825"/>
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                        id="a27"
                        x3="-4.784796"
                        y3="-0.518303"
                        z3="-1.431417"/>
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                        id="a28"
                        x3="-4.73653"
                        y3="-1.492438"
                        z3="-0.445831"/>
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                        id="a29"
                        x3="3.644732"
                        y3="-1.392459"
                        z3="-1.888667"/>
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                        id="a30"
                        x3="3.825869"
                        y3="0.948022"
                        z3="-1.40354"/>
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                        id="a31"
                        x3="5.435328"
                        y3="-0.175609"
                        z3="1.847262"/>
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                        id="a32"
                        x3="3.914143"
                        y3="-1.058036"
                        z3="1.893893"/>
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                        id="a33"
                        x3="5.402242"
                        y3="-1.889411"
                        z3="1.45068"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.8152"
                        y3="-0.282929"
                        z3="-1.919738"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.591249"
                        y3="0.290668"
                        z3="-0.445442"/>
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                        id="a36"
                        x3="6.537107"
                        y3="-1.435007"
                        z3="-0.800608"/>
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                        id="a37"
                        x3="2.926964"
                        y3="-2.833147"
                        z3="0.475036"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.169264"
                        y3="-1.569431"
                        z3="-2.147877"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.860793"
                        y3="-0.163933"
                        z3="-1.350612"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.763762"
                        y3="-0.62677"
                        z3="-1.074053"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.839675"
                        y3="-0.178217"
                        z3="0.366608"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.649559"
                        y3="2.805656"
                        z3="1.891783"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.891584"
                        y3="4.08325"
                        z3="0.70006"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.095098"
                        y3="2.964209"
                        z3="2.189839"/>
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                        id="a45"
                        x3="0.318567"
                        y3="2.592007"
                        z3="-1.870251"/>
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                        id="a46"
                        x3="-3.745839"
                        y3="2.799293"
                        z3="1.468143"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.034716"
                        y3="3.252241"
                        z3="-0.197887"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.596838"
                        y3="0.401408"
                        z3="2.113894"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.447903"
                        y3="1.541224"
                        z3="-1.917452"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.270755"
                        y3="-1.908094"
                        z3="1.606166"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.113462"
                        y3="-0.773894"
                        z3="-2.430341"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.019494"
                        y3="-2.511748"
                        z3="-0.671219"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
               </bondArray>
               <formula concise="C23H24O4S">
                  <atomArray count="23 24 4 1" elementType="C H O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.3086999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H24O4S/c1-23(2)19(12-17-8-9-28-22(17)25)20(23)21(24)27-14-16-11-18(26-13-16)10-15-6-4-3-5-7-15/h3-7,11-13,19-20H,8-10,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,28,26,27,24,25,14,16,22,19,11,20,17,23,18,13,21,7,8,12,15,6,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,22.3,24.1,25.1/rA:52nSOO1O1OCCCCCC3C3C3CC3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s2s3s8;s11;s13;s1s4s13;s1s14;s2;s17;s18;s5s18;s5s19;s21;s22;s23;s23;s24;s25;s26s27;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s16;s17;s17;s19;s20;s22;s22;s24;s25;s26;s27;s28;/rC:-1.3416,-2.5325,.3304;2.5071,2.2845,.0668;2.1108,.489,1.3458;.7341,-4.0527,.911;-1.5587,2.5475,-.9988;4.6681,-.6251,-.1091;3.486,-1.1635,-.837;3.5714,.3291,-.5509;4.8505,-.9526,1.3525;5.9711,-.504,-.863;2.5173,-2.0703,-.1801;2.6568,.9921,.4028;1.1986,-2.0576,-.3545;.3708,-1.1208,-1.17;.3577,-3.0508,.3713;-.9461,-.9237,-.4208;1.5788,3.046,.8294;.1835,2.8465,.3424;-1.0151,2.8522,1.1204;-.2168,2.6603,-.9375;-2.04,2.6703,.2533;-3.5088,2.5333,.4368;-3.9819,1.132,.1344;-3.9394,.1491,1.1172;-4.4102,.7861,-1.1415;-4.3171,-1.1535,.8328;-4.7848,-.5183,-1.4314;-4.7365,-1.4924,-.4458;3.6447,-1.3925,-1.8887;3.8259,.948,-1.4035;5.4353,-.1756,1.8473;3.9141,-1.058,1.8939;5.4022,-1.8894,1.4507;5.8152,-.2829,-1.9197;6.5912,.2907,-.4454;6.5371,-1.435,-.8006;2.927,-2.8331,.475;.1693,-1.5694,-2.1479;.8608,-.1639,-1.3506;-1.7638,-.6268,-1.0741;-.8397,-.1782,.3666;1.6496,2.8057,1.8918;1.8916,4.0832,.7001;-1.0951,2.9642,2.1898;.3186,2.592,-1.8703;-3.7458,2.7993,1.4681;-4.0347,3.2522,-.1979;-3.5968,.4014,2.1139;-4.4479,1.5412,-1.9175;-4.2708,-1.9081,1.6062;-5.1135,-.7739,-2.4303;-5.0195,-2.5117,-.6712;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1590.07613121</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2850.25983734</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4440.33596855</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7840.45900232</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3400.12303377</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3174.36357067</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1584.28743946</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00365381</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">105.000015455878</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">105.000015455878</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">210.000030911755</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-135.016701526953</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            size="1215"
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-9.3429 -8.9780 -8.8545 -8.6150 0.7066 1.4656 1.5486 1.9978 2.2780 2.8298 2.9408 3.1922 3.3370 3.4758 3.6328 3.6809 3.8799 3.9645 4.0366 4.1312 4.3357 4.4404 4.5997 4.7505 4.8026 4.8720 4.9071 5.0307 5.1115 5.2120 5.2895 5.3730 5.4989 5.6545 5.6786 5.9239 6.0193 6.1407 6.1804 6.3040 6.3517 6.4315 6.4849 6.6200 6.6639 6.7690 6.9178 7.0790 7.1647 7.3123 7.4560 7.6238 7.6795 7.7517 7.8405 7.9185 8.1889 8.2137 8.3922 8.5748 8.6141 8.7075 8.7597 8.8336 8.9447 9.0798 9.1599 9.2093 9.3888 9.4834 9.6947 9.8644 9.8729 9.9581 10.0670 10.2461 10.2656 10.3563 10.4557 10.5965 10.6442 10.8055 10.8845 10.9387 11.0702 11.1256 11.3771 11.4789 11.4967 11.6165 11.6463 11.7389 11.8382 11.9488 12.0207 12.1105 12.2628 12.3246 12.4484 12.5388 12.5961 12.6278 12.7253 12.8137 12.9783 13.0711 13.1844 13.2871 13.3121 13.3786 13.5200 13.6062 13.7346 13.7441 13.8068 13.8609 13.9220 13.9954 14.1404 14.1953 14.2626 14.2667 14.3311 14.4043 14.5757 14.6460 14.7846 14.8439 14.9198 14.9669 15.0392 15.0960 15.2960 15.3157 15.4712 15.5960 15.7008 15.7711 15.8211 15.9937 16.0984 16.1532 16.1978 16.3414 16.4461 16.5017 16.6434 16.8352 16.8897 16.9853 17.0718 17.1291 17.2751 17.3362 17.4693 17.5653 17.6767 17.7765 17.8433 18.0350 18.1075 18.1368 18.3554 18.3693 18.6098 18.8045 18.9471 19.3449 19.3600 19.5445 19.6343 19.7230 19.7686 19.8989 19.9965 20.1199 20.3649 20.4154 20.4889 20.6675 20.8003 20.8960 21.1625 21.2371 21.3469 21.4611 21.6452 21.7046 21.7557 21.9881 22.0330 22.2598 22.2957 22.4344 22.5400 22.6290 22.8563 22.9740 23.1388 23.2966 23.3942 23.4104 23.4369 23.8326 23.8825 24.1564 24.2322 24.3361 24.3943 24.5763 24.7552 24.8735 25.0026 25.1601 25.2061 25.4378 25.4974 25.6998 25.7669 25.9852 26.0832 26.1976 26.3093 26.3400 26.6067 26.6846 26.9503 27.0880 27.1133 27.3702 27.4268 27.5470 27.6376 27.7342 27.9240 28.0646 28.3214 28.3888 28.5523 28.6286 28.7839 28.8853 29.0327 29.2150 29.2903 29.6033 29.6394 29.7096 29.7972 29.9866 30.0077 30.1798 30.3204 30.4063 30.4850 30.5589 30.7019 31.0466 31.0753 31.1863 31.2973 31.3491 31.4435 31.5841 31.7486 31.9915 32.1128 32.2185 32.2955 32.3595 32.5012 32.6772 32.7097 32.8038 32.9591 33.0462 33.1642 33.3121 33.4217 33.7186 33.7671 33.9568 34.0849 34.1046 34.2412 34.3042 34.4770 34.7160 34.8806 34.9727 35.0546 35.3095 35.3639 35.6082 35.7201 35.7981 35.8205 35.9781 36.1154 36.2260 36.3328 36.5284 36.6831 36.8327 37.1304 37.1499 37.2337 37.3374 37.3983 37.5666 37.6886 37.8400 37.9591 38.0492 38.2186 38.3340 38.4006 38.5648 38.6672 38.8665 38.9965 39.0336 39.2406 39.4069 39.4444 39.5531 39.7109 39.8451 39.9517 40.0651 40.2672 40.3333 40.3902 40.5047 40.6702 40.7438 40.8780 40.9541 41.0884 41.1789 41.3168 41.4847 41.6289 41.7546 41.8467 41.9699 42.1373 42.3640 42.3798 42.5803 42.6351 42.7483 42.8950 42.9376 43.2276 43.3046 43.3963 43.5004 43.6935 43.7183 43.9084 44.0282 44.0930 44.2401 44.2974 44.3954 44.4704 44.5222 44.7123 44.8814 45.0562 45.2071 45.2366 45.4982 45.6425 45.7087 45.8239 46.0156 46.0639 46.2425 46.4371 46.6123 46.6660 46.8289 46.9991 47.0507 47.1449 47.2617 47.4520 47.5779 47.8064 47.8576 48.0151 48.2291 48.4403 48.5597 48.7231 48.8449 48.9874 49.1479 49.3175 49.5232 49.5814 49.7303 49.9576 50.0688 50.2461 50.4646 50.7155 50.8456 50.9681 51.1680 51.4046 51.6674 51.8576 51.9612 52.0268 52.2813 52.4942 52.6098 52.7119 53.0085 53.1317 53.2357 53.4606 53.8252 54.0009 54.0442 54.3611 54.4793 54.6788 55.0300 55.2226 55.2309 55.3630 55.5691 55.9247 55.9495 56.2274 56.3356 56.4107 56.7715 56.8390 56.9643 57.1283 57.4288 57.6733 57.8072 58.0262 58.1855 58.5520 58.6859 58.8912 58.9684 59.1161 59.4720 59.7786 59.8111 60.0673 60.1675 60.5545 60.5911 60.8350 60.9409 61.2653 61.3707 61.4982 61.6697 62.0561 62.1930 62.3785 62.5171 62.9643 63.2165 63.5552 63.8000 63.9313 64.1569 64.4821 64.6105 64.6218 64.8586 65.0947 65.1996 65.4868 65.7557 66.0274 66.3880 66.5520 66.8783 67.1467 67.3433 67.4270 67.5732 67.7704 67.8191 68.3427 68.6651 69.1120 69.2810 69.6680 69.8531 70.0899 70.3141 70.6277 70.7582 71.0582 71.1144 71.2731 71.7298 71.8851 72.0234 72.1206 72.3074 72.4442 72.8386 72.9012 73.0364 73.3090 73.5613 73.9425 74.1453 74.4361 74.5290 74.6673 74.8347 74.9486 75.1984 75.2569 75.3732 75.5632 75.7017 75.8300 76.1341 76.2044 76.3265 76.4619 76.6422 76.9210 77.0806 77.1691 77.2774 77.4430 77.5278 77.7656 77.9423 78.0589 78.1952 78.3769 78.4871 78.5565 78.7349 78.9425 79.1307 79.1948 79.3774 79.4642 79.5581 79.7047 79.8684 79.9663 80.0962 80.1944 80.2926 80.3087 80.4819 80.6644 80.7730 80.9276 81.1602 81.2878 81.5009 81.5237 81.7460 81.7972 81.9578 82.1912 82.4093 82.6025 82.7541 83.0001 83.0713 83.2962 83.3505 83.4114 83.6412 83.6923 83.8320 83.9652 84.0179 84.2900 84.5623 84.6366 84.7295 84.7843 84.9809 85.0155 85.2798 85.3729 85.4633 85.5738 85.6394 85.7875 85.8538 85.9631 85.9892 86.2256 86.2873 86.3645 86.5109 86.5754 86.8193 87.0024 87.1155 87.2301 87.3660 87.4587 87.6263 87.6621 87.8652 87.9553 88.0823 88.2247 88.3067 88.3504 88.6849 88.7194 88.8000 88.8822 89.0099 89.1092 89.2410 89.3615 89.5160 89.5455 89.6235 89.8191 89.8959 90.0936 90.2594 90.3697 90.4422 90.5462 90.6182 90.7450 90.9259 91.0670 91.1296 91.2176 91.3597 91.5236 91.5937 91.6684 91.7028 92.0501 92.2420 92.3922 92.4692 92.5314 92.6191 92.6611 92.7448 92.9422 93.0765 93.1412 93.1861 93.3252 93.5096 93.6518 93.7191 93.7752 93.8261 94.0312 94.0675 94.3833 94.4370 94.6708 94.6863 94.7927 94.8513 95.0012 95.0243 95.2848 95.3092 95.5054 95.5992 95.6971 95.9115 95.9683 96.0778 96.1877 96.3204 96.7409 96.7868 96.8827 96.8948 97.1713 97.2828 97.3795 97.5015 97.6112 97.7540 97.9951 98.0089 98.1671 98.3649 98.5257 98.5417 98.6808 98.8079 98.9424 99.1369 99.2743 99.3398 99.4472 99.5575 99.6375 99.7628 99.8624 100.0421 100.0984 100.2761 100.5207 100.5397 100.7875 100.8979 101.1174 101.3603 101.4974 101.6131 101.8016 101.8546 101.9016 102.2693 102.4012 102.4997 102.7184 102.8647 103.0744 103.3232 103.4233 103.5340 103.7191 103.7737 103.9175 103.9698 104.2616 104.4590 104.5544 104.6041 104.7987 104.9129 105.0865 105.1948 105.4011 105.5906 105.7852 105.8656 106.1471 106.2881 106.3223 106.4693 106.4900 106.6788 106.7915 106.8800 107.0128 107.2022 107.2125 107.2785 107.3735 107.6986 107.8645 108.0942 108.1441 108.5169 108.6389 108.8933 108.9890 109.0876 109.2246 109.4373 109.5818 109.6154 109.8834 110.1827 110.2616 110.3485 110.4010 110.5656 110.6872 110.9571 111.2159 111.4221 111.5074 111.5654 111.6735 111.7316 111.8771 112.0271 112.1675 112.2817 112.3294 112.4492 112.5349 112.7850 112.8696 112.9861 113.2163 113.3676 113.4878 113.6261 113.6852 113.8028 113.9445 114.1428 114.5066 114.5762 114.7495 114.9364 115.0756 115.3852 115.4256 115.5498 115.6899 115.7956 115.8871 116.1181 116.2351 116.3312 116.5505 116.5996 116.6881 116.9784 117.1158 117.2733 117.4041 117.5618 117.8102 117.9738 118.0910 118.2462 118.3174 118.4852 118.5981 118.6417 118.7767 118.9021 118.9814 119.1210 119.2199 119.4549 119.5997 119.6586 119.9267 120.1896 120.3158 120.3509 120.5482 120.6622 120.7538 120.8202 121.1684 121.2193 121.4871 121.7466 121.8847 121.9767 122.4478 122.5504 122.7893 122.8255 123.2982 123.5017 123.7382 123.9298 124.1041 124.3262 124.5648 124.7905 124.9001 125.0796 125.2119 125.4458 125.7298 126.2762 126.4505 126.5473 126.8690 127.1028 127.2900 127.4097 127.6718 127.9966 128.1975 128.6759 128.7710 129.0500 129.2771 129.3044 129.5566 129.8444 129.9568 130.0535 130.1222 130.3809 130.7639 130.9700 131.1117 131.5998 131.6624 131.9186 132.1133 132.1858 132.2460 132.5004 132.8311 133.1114 133.1506 133.3156 133.3750 133.5871 133.8253 134.0096 134.3848 134.4578 134.6275 134.8059 135.1299 135.3385 135.4789 135.6049 135.9050 136.0179 136.1888 136.6312 136.7738 137.1860 137.3969 137.7137 137.7985 138.3152 138.4178 138.6282 138.9185 139.0472 139.2568 139.6724 139.7700 140.1784 140.4612 140.6130 140.8274 141.4134 141.5142 141.6910 141.9498 142.0057 142.3598 142.5579 142.8512 143.0740 143.4908 143.6998 143.8858 144.1044 144.2225 144.4290 144.6383 144.8152 144.8306 145.0928 145.1443 145.5503 145.7404 145.9068 145.9581 146.5227 146.7010 147.1101 147.2972 147.4960 147.7519 148.5525 148.6659 148.8336 148.9238 149.1208 149.2599 149.5042 149.7496 150.0345 150.3115 150.4879 150.6065 150.7583 150.9975 151.0856 151.8600 151.8931 152.0202 152.1977 152.4044 152.5246 152.7403 152.7906 153.0781 153.3213 153.6514 153.9225 154.0700 154.3588 154.5920 154.9090 155.2915 155.3893 155.8354 156.0154 156.9428 157.0561 157.2432 157.6287 157.9138 158.1030 158.7852 158.8047 159.0776 159.1467 159.3172 159.4086 159.8764 160.2570 160.7529 160.9943 161.1951 161.4773 162.1218 162.5386 163.4804 163.7695 165.2227 165.7775 168.1166 168.5376 168.8210 170.0807 171.2077 171.9462 172.5380 173.3068 176.6182 176.8422 178.1175 179.2147 179.4544 180.0366 180.7523 181.3064 182.3468 184.6882 185.8238 186.5435 186.6671 188.0136 189.0359 189.1562 189.1643 189.7630 189.8878 190.3870 190.6651 191.4364 192.5545 194.0155 194.9884 196.6726 196.7702 199.4250 201.7006 202.0857 204.7508 204.9752 207.2597 247.6237 261.7632 262.6197 545.7984 622.3459 623.1458 624.3132 625.4487 632.0474 632.7859 633.3187 634.9619 635.1863 635.5103 637.1170 637.4429 638.8525 639.3799 639.9755 641.3958 641.5824 642.5538 644.8212 647.6033 650.8616 652.0247 659.6481 1198.1999 1203.1450 1207.7320 1210.9511</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="52">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">S O O O O C C C 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</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="52">-0.048651 -0.270712 -0.364517 -0.324777 -0.248201 0.112093 -0.042550 -0.091749 -0.284298 -0.238502 -0.103528 0.291243 -0.067991 -0.139515 0.216549 -0.112178 0.084961 -0.007386 -0.250762 -0.085447 0.179951 -0.128530 0.072011 -0.136779 -0.141055 -0.187264 -0.128787 -0.109104 0.098330 0.086975 0.087600 0.117954 0.091897 0.071359 0.092597 0.090649 0.121143 0.103478 0.062939 0.114134 0.108152 0.106150 0.106315 0.127276 0.146375 0.101472 0.106410 0.110925 0.107539 0.141368 0.124891 0.129544</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">S O O O O C C C 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</array>
                     <array dataType="xsd:double" dictRef="o:na" size="52">16.0487 8.2707 8.3645 8.3248 8.2482 5.8879 6.0425 6.0917 6.2843 6.2385 6.1035 5.7088 6.0680 6.1395 5.7835 6.1122 5.9150 6.0074 6.2508 6.0854 5.8200 6.1285 5.9280 6.1368 6.1411 6.1873 6.1288 6.1091 0.9017 0.9130 0.9124 0.8820 0.9081 0.9286 0.9074 0.9094 0.8789 0.8965 0.9371 0.8859 0.8918 0.8938 0.8937 0.8727 0.8536 0.8985 0.8936 0.8891 0.8925 0.8586 0.8751 0.8705</array>
                     <array dataType="xsd:double" dictRef="o:za" size="52">16.0000 8.0000 8.0000 8.0000 8.0000 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 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</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="52">-0.0487 -0.2707 -0.3645 -0.3248 -0.2482 0.1121 -0.0425 -0.0917 -0.2843 -0.2385 -0.1035 0.2912 -0.0680 -0.1395 0.2165 -0.1122 0.0850 -0.0074 -0.2508 -0.0854 0.1800 -0.1285 0.0720 -0.1368 -0.1411 -0.1873 -0.1288 -0.1091 0.0983 0.0870 0.0876 0.1180 0.0919 0.0714 0.0926 0.0906 0.1211 0.1035 0.0629 0.1141 0.1082 0.1062 0.1063 0.1273 0.1464 0.1015 0.1064 0.1109 0.1075 0.1414 0.1249 0.1295</array>
                     <array dataType="xsd:double" dictRef="o:va" size="52">2.4430 2.1250 2.1121 2.1686 2.2936 3.7438 3.8719 3.8119 3.9195 3.9028 3.8920 4.1926 3.6204 4.0385 4.2902 3.9167 3.8601 3.6368 4.0167 3.9449 3.6559 3.8740 3.5818 3.8952 3.9620 3.9175 3.9413 3.8850 1.0053 1.0323 1.0036 1.0134 0.9993 1.0076 1.0042 1.0047 1.0190 1.0075 1.0205 1.0129 1.0147 1.0161 0.9873 1.0153 1.0071 1.0124 1.0075 1.0117 1.0155 1.0034 1.0006 1.0017</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="52">2.4430 2.1250 2.1121 2.1686 2.2936 3.7438 3.8719 3.8119 3.9195 3.9028 3.8920 4.1926 3.6204 4.0385 4.2902 3.9167 3.8601 3.6368 4.0167 3.9449 3.6559 3.8740 3.5818 3.8952 3.9620 3.9175 3.9413 3.8850 1.0053 1.0323 1.0036 1.0134 0.9993 1.0076 1.0042 1.0047 1.0190 1.0075 1.0205 1.0129 1.0147 1.0161 0.9873 1.0153 1.0071 1.0124 1.0075 1.0117 1.0155 1.0034 1.0006 1.0017</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="52">-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="55">1.2881 0.9711 1.1395 0.9063 1.9524 2.0265 1.1159 1.0796 0.9563 0.8762 0.9393 0.9469 0.9185 0.9751 1.0060 0.9799 1.0248 0.9863 0.9932 0.9920 0.9808 0.9956 0.9931 1.7899 0.9685 0.9748 0.9751 0.9679 0.9850 1.0013 0.9814 0.9659 0.8856 1.0372 0.9645 1.2317 1.6203 1.6510 0.9521 0.9960 0.9106 0.8509 1.0355 1.0216 1.3406 1.3754 1.4223 1.0039 1.4432 0.9894 1.3868 0.9915 1.4193 0.9832 0.9854</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="55">0 14 0 15 1 11 1 16 2 11 3 14 4 19 4 20 5 6 5 7 5 8 5 9 6 7 6 10 6 28 7 11 7 29 8 30 8 31 8 32 9 33 9 34 9 35 10 12 10 36 12 13 12 14 13 15 13 37 13 38 15 39 15 40 16 17 16 41 16 42 17 18 17 19 18 20 18 43 19 44 20 21 21 22 21 45 21 46 22 23 22 24 23 25 23 47 24 26 24 48 25 27 25 49 26 27 26 50 27 51</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.032589521</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1590.108720733753</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">14.04930 -13.60090 0.44840 4.87207 -2.91324 1.95883 -2.80762 1.88541 -0.92220</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.21100</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">5.61992</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
