<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="47">S S S P P O O O O O O 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</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="47">1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.121881"
                        y3="-3.080094"
                        z3="-0.917017"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-5.227064"
                        y3="1.927424"
                        z3="-1.163561"/>
                  <atom elementType="S"
                        id="a3"
                        x3="4.340827"
                        y3="2.246129"
                        z3="0.91065"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-5.521703"
                        y3="1.029597"
                        z3="0.498805"/>
                  <atom elementType="P"
                        id="a5"
                        x3="5.430441"
                        y3="0.972108"
                        z3="0.01041"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.214866"
                        y3="0.549363"
                        z3="1.316874"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.120981"
                        y3="-0.601309"
                        z3="0.228677"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-6.364873"
                        y3="-0.322075"
                        z3="0.457001"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-6.272416"
                        y3="1.849077"
                        z3="1.642065"/>
                  <atom elementType="O"
                        id="a10"
                        x3="5.423006"
                        y3="1.023899"
                        z3="-1.595818"/>
                  <atom elementType="O"
                        id="a11"
                        x3="6.96091"
                        y3="1.020383"
                        z3="0.444538"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.311586"
                        y3="-1.957623"
                        z3="-0.245364"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.408707"
                        y3="-2.271354"
                        z3="-0.557266"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.270368"
                        y3="-0.281441"
                        z3="0.759891"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.88008"
                        y3="-1.132647"
                        z3="-0.041872"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.330415"
                        y3="-2.47002"
                        z3="0.548255"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.655769"
                        y3="-1.657755"
                        z3="0.667335"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.286735"
                        y3="-0.597045"
                        z3="-0.53834"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.413457"
                        y3="-2.312585"
                        z3="-1.516961"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.322627"
                        y3="-1.635585"
                        z3="1.039077"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.883331"
                        y3="-1.072688"
                        z3="0.920316"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.256923"
                        y3="0.24592"
                        z3="-0.026718"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.654186"
                        y3="-1.750183"
                        z3="-1.259144"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.446332"
                        y3="-0.491252"
                        z3="-0.452758"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.920452"
                        y3="3.197501"
                        z3="1.927453"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.223582"
                        y3="2.246387"
                        z3="-2.295087"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.937651"
                        y3="0.115236"
                        z3="-0.061869"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.346008"
                        y3="-3.524499"
                        z3="0.790162"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.883399"
                        y3="-1.625563"
                        z3="1.42416"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.501627"
                        y3="-0.191602"
                        z3="-1.162513"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.22377"
                        y3="-2.774462"
                        z3="-2.477142"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.117533"
                        y3="-2.029523"
                        z3="1.657557"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.074341"
                        y3="-0.582938"
                        z3="1.865212"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.236959"
                        y3="1.304401"
                        z3="-0.246245"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.436818"
                        y3="-1.782706"
                        z3="-2.004894"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.723635"
                        y3="-1.541553"
                        z3="-0.416144"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.153119"
                        y3="-0.227064"
                        z3="-1.469067"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-8.303776"
                        y3="0.115106"
                        z3="-0.15854"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.89038"
                        y3="3.800116"
                        z3="1.01857"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.684534"
                        y3="3.587863"
                        z3="2.594879"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.951741"
                        y3="3.251317"
                        z3="2.426086"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.322088"
                        y3="2.753519"
                        z3="-1.951585"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.074572"
                        y3="2.918373"
                        z3="-2.17356"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.119884"
                        y3="1.991047"
                        z3="-3.346985"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.795939"
                        y3="-0.885686"
                        z3="0.34522"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.92064"
                        y3="0.064731"
                        z3="-1.151548"/>
                  <atom elementType="H"
                        id="a47"
                        x3="8.90595"
                        y3="0.493593"
                        z3="0.256457"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
               </bondArray>
               <formula concise="C16H20O6P2S3">
                  <atomArray count="16 20 6 2 3" elementType="C H O P S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">446.3101219999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,26,27,20,22,21,23,16,18,17,19,14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.4,24.4,25.1,26.1/rA:47nSS1S1P4P4OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s4;s4;s5;s5;s1;s1;s6;s7;s12;s13;s12;s13;s14s16;s15s17;s14s18;s15s19;s8;s9;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:-.1219,-3.0801,-.917;-5.2271,1.9274,-1.1636;4.3408,2.2461,.9106;-5.5217,1.0296,.4988;5.4304,.9721,.0104;-4.2149,.5494,1.3169;5.121,-.6013,.2287;-6.3649,-.3221,.457;-6.2724,1.8491,1.6421;5.423,1.0239,-1.5958;6.9609,1.0204,.4445;-1.3116,-1.9576,-.2454;1.4087,-2.2714,-.5573;-3.2704,-.2814,.7599;3.8801,-1.1326,-.0419;-2.3304,-2.47,.5483;1.6558,-1.6578,.6673;-1.2867,-.597,-.5383;2.4135,-2.3126,-1.517;-3.3226,-1.6356,1.0391;2.8833,-1.0727,.9203;-2.2569,.2459,-.0267;3.6542,-1.7502,-1.2591;-7.4463,-.4913,-.4528;-5.9205,3.1975,1.9275;5.2236,2.2464,-2.2951;7.9377,.1152,-.0619;-2.346,-3.5245,.7902;.8834,-1.6256,1.4242;-.5016,-.1916,-1.1625;2.2238,-2.7745,-2.4771;-4.1175,-2.0295,1.6576;3.0743,-.5829,1.8652;-2.237,1.3044,-.2462;4.4368,-1.7827,-2.0049;-7.7236,-1.5416,-.4161;-7.1531,-.2271,-1.4691;-8.3038,.1151,-.1585;-5.8904,3.8001,1.0186;-6.6845,3.5879,2.5949;-4.9517,3.2513,2.4261;4.3221,2.7535,-1.9516;6.0746,2.9184,-2.1736;5.1199,1.991,-3.347;7.7959,-.8857,.3452;7.9206,.0647,-1.1515;8.906,.4936,.2565;</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">1553</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">242</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1172</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3288.1617588903 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">6.287e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.483 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">0.234 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.724 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="-0.12188057"
                                 y3="-3.08009385"
                                 z3="-0.91701687">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-5.22706415"
                                 y3="1.92742368"
                                 z3="-1.16356105">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="4.34082692"
                                 y3="2.24612909"
                                 z3="0.91064952">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="-5.52170291"
                                 y3="1.02959685"
                                 z3="0.49880519">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a5"
                                 x3="5.43044135"
                                 y3="0.97210828"
                                 z3="0.01041007">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.2148657"
                                 y3="0.54936323"
                                 z3="1.31687364">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.12098099"
                                 y3="-0.60130895"
                                 z3="0.22867739">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-6.36487297"
                                 y3="-0.32207514"
                                 z3="0.45700101">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-6.27241649"
                                 y3="1.84907688"
                                 z3="1.64206549">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.42300647"
                                 y3="1.02389877"
                                 z3="-1.5958181">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.9609102"
                                 y3="1.02038252"
                                 z3="0.44453799">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.31158628"
                                 y3="-1.95762337"
                                 z3="-0.24536363">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.40870708"
                                 y3="-2.27135362"
                                 z3="-0.55726597">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.27036849"
                                 y3="-0.28144132"
                                 z3="0.75989056">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.88007973"
                                 y3="-1.13264726"
                                 z3="-0.04187237">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.33041469"
                                 y3="-2.47001987"
                                 z3="0.54825481">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.65576906"
                                 y3="-1.65775451"
                                 z3="0.66733539">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.28673473"
                                 y3="-0.59704515"
                                 z3="-0.53834002">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.41345674"
                                 y3="-2.31258542"
                                 z3="-1.51696059">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.32262729"
                                 y3="-1.63558491"
                                 z3="1.03907666">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.88333073"
                                 y3="-1.07268765"
                                 z3="0.92031626">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.2569232"
                                 y3="0.24591959"
                                 z3="-0.02671784">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.65418575"
                                 y3="-1.75018316"
                                 z3="-1.25914378">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.44633153"
                                 y3="-0.49125238"
                                 z3="-0.45275779">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.92045245"
                                 y3="3.19750069"
                                 z3="1.92745329">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.22358177"
                                 y3="2.24638678"
                                 z3="-2.29508696">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.93765091"
                                 y3="0.11523614"
                                 z3="-0.06186861">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.34600765"
                                 y3="-3.52449929"
                                 z3="0.79016228">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.88339915"
                                 y3="-1.62556278"
                                 z3="1.42416047">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.50162692"
                                 y3="-0.19160224"
                                 z3="-1.16251333">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.22376982"
                                 y3="-2.7744615"
                                 z3="-2.4771416">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.1175331"
                                 y3="-2.02952296"
                                 z3="1.65755702">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.07434102"
                                 y3="-0.58293752"
                                 z3="1.86521206">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.23695855"
                                 y3="1.30440135"
                                 z3="-0.24624483">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.43681805"
                                 y3="-1.78270606"
                                 z3="-2.00489448">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.72363488"
                                 y3="-1.5415525"
                                 z3="-0.41614426">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.15311898"
                                 y3="-0.22706389"
                                 z3="-1.46906738">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-8.30377567"
                                 y3="0.11510601"
                                 z3="-0.15853955">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.89038032"
                                 y3="3.80011565"
                                 z3="1.01856967">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.68453417"
                                 y3="3.58786345"
                                 z3="2.59487896">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.95174089"
                                 y3="3.25131652"
                                 z3="2.42608624">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.32208836"
                                 y3="2.75351912"
                                 z3="-1.95158486">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.07457216"
                                 y3="2.91837301"
                                 z3="-2.17356036">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.1198838"
                                 y3="1.99104747"
                                 z3="-3.34698496">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.7959391"
                                 y3="-0.88568557"
                                 z3="0.34522028">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.92064011"
                                 y3="0.06473092"
                                 z3="-1.15154802">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.90595033"
                                 y3="0.49359329"
                                 z3="0.25645701">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                        </bondArray>
                        <formula concise="C16H20O6P2S3">
                           <atomArray count="16 20 6 2 3" elementType="C H O P S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">446.3101219999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,26,27,20,22,21,23,16,18,17,19,14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.4,24.4,25.1,26.1/rA:47nSS1S1P4P4OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s4;s4;s5;s5;s1;s1;s6;s7;s12;s13;s12;s13;s14s16;s15s17;s14s18;s15s19;s8;s9;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:-.1219,-3.0801,-.917;-5.2271,1.9274,-1.1636;4.3408,2.2461,.9106;-5.5217,1.0296,.4988;5.4304,.9721,.0104;-4.2149,.5494,1.3169;5.121,-.6013,.2287;-6.3649,-.3221,.457;-6.2724,1.8491,1.6421;5.423,1.0239,-1.5958;6.9609,1.0204,.4445;-1.3116,-1.9576,-.2454;1.4087,-2.2714,-.5573;-3.2704,-.2814,.7599;3.8801,-1.1326,-.0419;-2.3304,-2.47,.5483;1.6558,-1.6578,.6673;-1.2867,-.597,-.5383;2.4135,-2.3126,-1.517;-3.3226,-1.6356,1.0391;2.8833,-1.0727,.9203;-2.2569,.2459,-.0267;3.6542,-1.7502,-1.2591;-7.4463,-.4913,-.4528;-5.9205,3.1975,1.9275;5.2236,2.2464,-2.2951;7.9377,.1152,-.0619;-2.346,-3.5245,.7902;.8834,-1.6256,1.4242;-.5016,-.1916,-1.1625;2.2238,-2.7745,-2.4771;-4.1175,-2.0295,1.6576;3.0743,-.5829,1.8652;-2.237,1.3044,-.2462;4.4368,-1.7827,-2.0049;-7.7236,-1.5416,-.4161;-7.1531,-.2271,-1.4691;-8.3038,.1151,-.1585;-5.8904,3.8001,1.0186;-6.6845,3.5879,2.5949;-4.9517,3.2513,2.4261;4.3221,2.7535,-1.9516;6.0746,2.9184,-2.1736;5.1199,1.991,-3.347;7.7959,-.8857,.3452;7.9206,.0647,-1.1515;8.906,.4936,.2565;</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>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.121881"
                        y3="-3.080094"
                        z3="-0.917017"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-5.227064"
                        y3="1.927424"
                        z3="-1.163561"/>
                  <atom elementType="S"
                        id="a3"
                        x3="4.340827"
                        y3="2.246129"
                        z3="0.91065"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-5.521703"
                        y3="1.029597"
                        z3="0.498805"/>
                  <atom elementType="P"
                        id="a5"
                        x3="5.430441"
                        y3="0.972108"
                        z3="0.01041"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.214866"
                        y3="0.549363"
                        z3="1.316874"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.120981"
                        y3="-0.601309"
                        z3="0.228677"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-6.364873"
                        y3="-0.322075"
                        z3="0.457001"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-6.272416"
                        y3="1.849077"
                        z3="1.642065"/>
                  <atom elementType="O"
                        id="a10"
                        x3="5.423006"
                        y3="1.023899"
                        z3="-1.595818"/>
                  <atom elementType="O"
                        id="a11"
                        x3="6.96091"
                        y3="1.020383"
                        z3="0.444538"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.311586"
                        y3="-1.957623"
                        z3="-0.245364"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.408707"
                        y3="-2.271354"
                        z3="-0.557266"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.270368"
                        y3="-0.281441"
                        z3="0.759891"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.88008"
                        y3="-1.132647"
                        z3="-0.041872"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.330415"
                        y3="-2.47002"
                        z3="0.548255"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.655769"
                        y3="-1.657755"
                        z3="0.667335"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.286735"
                        y3="-0.597045"
                        z3="-0.53834"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.413457"
                        y3="-2.312585"
                        z3="-1.516961"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.322627"
                        y3="-1.635585"
                        z3="1.039077"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.883331"
                        y3="-1.072688"
                        z3="0.920316"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.256923"
                        y3="0.24592"
                        z3="-0.026718"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.654186"
                        y3="-1.750183"
                        z3="-1.259144"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.446332"
                        y3="-0.491252"
                        z3="-0.452758"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.920452"
                        y3="3.197501"
                        z3="1.927453"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.223582"
                        y3="2.246387"
                        z3="-2.295087"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.937651"
                        y3="0.115236"
                        z3="-0.061869"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.346008"
                        y3="-3.524499"
                        z3="0.790162"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.883399"
                        y3="-1.625563"
                        z3="1.42416"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.501627"
                        y3="-0.191602"
                        z3="-1.162513"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.22377"
                        y3="-2.774462"
                        z3="-2.477142"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.117533"
                        y3="-2.029523"
                        z3="1.657557"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.074341"
                        y3="-0.582938"
                        z3="1.865212"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.236959"
                        y3="1.304401"
                        z3="-0.246245"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.436818"
                        y3="-1.782706"
                        z3="-2.004894"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.723635"
                        y3="-1.541553"
                        z3="-0.416144"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.153119"
                        y3="-0.227064"
                        z3="-1.469067"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-8.303776"
                        y3="0.115106"
                        z3="-0.15854"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.89038"
                        y3="3.800116"
                        z3="1.01857"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.684534"
                        y3="3.587863"
                        z3="2.594879"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.951741"
                        y3="3.251317"
                        z3="2.426086"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.322088"
                        y3="2.753519"
                        z3="-1.951585"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.074572"
                        y3="2.918373"
                        z3="-2.17356"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.119884"
                        y3="1.991047"
                        z3="-3.346985"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.795939"
                        y3="-0.885686"
                        z3="0.34522"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.92064"
                        y3="0.064731"
                        z3="-1.151548"/>
                  <atom elementType="H"
                        id="a47"
                        x3="8.90595"
                        y3="0.493593"
                        z3="0.256457"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
               </bondArray>
               <formula concise="C16H20O6P2S3">
                  <atomArray count="16 20 6 2 3" elementType="C H O P S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">446.3101219999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,26,27,20,22,21,23,16,18,17,19,14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.4,24.4,25.1,26.1/rA:47nSS1S1P4P4OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s4;s4;s5;s5;s1;s1;s6;s7;s12;s13;s12;s13;s14s16;s15s17;s14s18;s15s19;s8;s9;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:-.1219,-3.0801,-.917;-5.2271,1.9274,-1.1636;4.3408,2.2461,.9106;-5.5217,1.0296,.4988;5.4304,.9721,.0104;-4.2149,.5494,1.3169;5.121,-.6013,.2287;-6.3649,-.3221,.457;-6.2724,1.8491,1.6421;5.423,1.0239,-1.5958;6.9609,1.0204,.4445;-1.3116,-1.9576,-.2454;1.4087,-2.2714,-.5573;-3.2704,-.2814,.7599;3.8801,-1.1326,-.0419;-2.3304,-2.47,.5483;1.6558,-1.6578,.6673;-1.2867,-.597,-.5383;2.4135,-2.3126,-1.517;-3.3226,-1.6356,1.0391;2.8833,-1.0727,.9203;-2.2569,.2459,-.0267;3.6542,-1.7502,-1.2591;-7.4463,-.4913,-.4528;-5.9205,3.1975,1.9275;5.2236,2.2464,-2.2951;7.9377,.1152,-.0619;-2.346,-3.5245,.7902;.8834,-1.6256,1.4242;-.5016,-.1916,-1.1625;2.2238,-2.7745,-2.4771;-4.1175,-2.0295,1.6576;3.0743,-.5829,1.8652;-2.237,1.3044,-.2462;4.4368,-1.7827,-2.0049;-7.7236,-1.5416,-.4161;-7.1531,-.2271,-1.4691;-8.3038,.1151,-.1585;-5.8904,3.8001,1.0186;-6.6845,3.5879,2.5949;-4.9517,3.2513,2.4261;4.3221,2.7535,-1.9516;6.0746,2.9184,-2.1736;5.1199,1.991,-3.347;7.7959,-.8857,.3452;7.9206,.0647,-1.1515;8.906,.4936,.2565;</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">-2950.70964741</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3288.16175889</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-6238.87140630</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-10606.99857506</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">4368.12716876</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5893.35434169</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2942.64469428</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00274072</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">120.999945504289</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">120.999945504289</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">241.999891008578</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-192.765400233195</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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66.5438 66.9849 67.0855 67.1706 67.3437 67.5835 67.9380 68.0952 68.2241 68.6286 69.0396 69.3366 69.3551 69.4873 69.6386 70.5513 71.0878 71.3057 71.4562 71.6120 71.6558 71.7719 71.9214 72.1085 72.3264 72.4166 72.5151 72.8240 72.9924 73.4539 73.6474 74.1091 74.6146 74.8581 75.0888 75.1259 75.1697 75.4136 75.7478 75.9719 76.3113 76.4816 76.5657 76.6798 76.8525 76.9670 77.1540 77.1761 77.3712 77.4243 77.6578 77.7304 77.8128 77.9411 78.0811 78.1588 78.3075 78.4994 78.5242 78.6555 78.6728 78.7498 78.8001 79.0304 79.1256 79.3531 79.6501 79.8176 79.9360 79.9803 80.4368 80.5805 80.6776 80.7804 80.8481 81.0450 81.2136 81.2571 81.4039 81.5668 81.6058 81.7574 81.8246 82.0058 82.1917 82.3984 82.4906 82.6795 82.7435 82.8781 82.9518 83.0936 83.1517 83.1982 83.4201 83.6195 83.7672 83.9025 83.9920 84.1941 84.2855 84.4315 84.4523 84.5408 84.6719 85.0218 85.2929 85.3880 85.4348 85.5746 85.7210 85.8691 85.9335 86.0396 86.2331 86.3699 86.6512 86.9755 87.1150 87.3524 87.7654 87.9810 88.0689 88.3340 88.4206 88.6721 88.8009 88.9930 89.0464 89.1799 89.2651 89.3666 89.4688 89.5125 89.6804 89.6971 89.9164 90.0675 90.2835 90.4072 90.5957 90.7315 91.0412 91.1775 91.3920 92.0760 92.1833 92.3561 92.4235 92.4758 92.6144 92.6531 92.6914 92.8096 92.9083 93.0972 93.2094 93.5360 93.5460 93.7002 93.7400 94.0030 94.3278 94.5107 94.8489 95.0878 95.3194 95.3947 95.7468 96.0052 96.1306 96.1765 96.2787 96.3595 96.5855 96.7047 96.9875 97.0678 97.1609 97.1813 97.2993 97.3888 97.5102 97.6949 97.8780 98.0891 98.2364 98.5416 98.6071 98.8852 99.0508 99.1449 99.1998 99.4583 99.6949 99.9646 100.1981 100.2935 100.4073 100.5126 100.5295 100.8123 100.8843 101.1145 101.2155 101.4415 101.4882 101.7316 101.7645 101.9817 102.0425 102.6191 102.7565 103.0796 103.2740 103.4263 103.5903 103.6347 103.8587 104.3365 104.3662 104.6990 104.8829 104.9239 105.2417 105.5383 105.6813 105.8264 105.9264 105.9676 106.0045 106.1032 106.2273 106.3002 106.6096 106.6607 106.8614 106.9528 107.0844 107.1850 107.2629 107.3540 107.4260 107.6120 107.8003 108.2193 108.5693 108.6570 108.7019 108.9456 109.1025 109.2314 109.2928 109.8980 110.2648 111.1192 111.2356 111.4643 111.5918 111.9745 112.1955 112.2493 112.3062 112.3395 112.4042 112.6689 112.8205 112.8848 113.0227 113.6588 113.7807 113.8535 113.9643 114.0559 114.2494 114.5233 114.8384 115.1484 115.7774 116.1002 116.4058 116.4449 116.5107 116.7340 116.8173 116.9170 116.9902 117.2432 117.3471 117.4933 117.5604 117.9484 118.0798 118.1100 118.1373 118.2115 118.3358 118.3592 118.4949 118.6947 119.0487 119.3247 119.3856 119.5199 119.6723 120.1935 120.3024 120.5094 120.6586 120.7633 121.4273 121.5855 122.4687 122.6865 123.2491 124.0052 124.1655 124.4757 124.6028 124.9533 125.0555 125.2917 125.3957 125.7959 125.8819 125.9996 126.3024 126.3401 126.5817 126.5977 126.6419 126.7342 126.7662 128.2392 128.5305 129.8140 129.9141 130.2429 130.6957 130.9177 130.9643 131.2635 131.3885 131.5589 131.6933 131.8642 132.1992 132.3944 132.6401 132.7532 132.8286 133.1255 133.5961 134.4936 134.8030 136.0841 136.1301 136.2806 136.4792 136.8996 137.0369 137.0597 137.1168 138.0839 138.2744 138.3977 138.4700 138.5118 138.5649 138.6359 138.6942 138.7553 138.9430 139.0498 139.1216 139.2626 139.3815 139.4409 139.5167 141.1400 141.6344 142.1501 142.2621 142.4427 142.5272 142.9267 142.9911 143.9139 143.9980 144.4443 144.5030 144.7524 145.1565 145.4584 145.4902 145.9050 146.0470 146.2572 146.5551 146.5678 146.6487 146.7911 146.9127 146.9734 147.1466 147.2189 147.2662 147.3379 147.3774 147.6819 147.7812 148.0313 148.1428 148.3909 148.8367 150.1297 150.1973 150.8442 151.0441 151.3139 151.4254 151.7390 152.1603 152.2294 152.6727 152.7049 152.8715 152.8979 152.9317 153.1779 153.4579 154.1624 154.2924 154.7292 155.0117 155.1561 155.2103 155.6220 155.9150 155.9921 156.5337 156.6680 156.9267 157.0253 157.3397 159.3530 159.6457 160.2662 160.6731 160.9317 161.4985 162.2922 162.9665 163.1131 163.7236 163.7664 164.2875 166.8650 166.8922 167.3957 167.4795 167.8314 168.0412 168.2813 169.5177 170.7620 170.9350 171.2191 171.3526 172.2160 172.3777 175.1610 175.5092 177.6674 179.1476 179.5905 180.4963 181.1099 181.6585 181.6726 182.5372 182.5485 183.3193 184.0190 184.3152 185.0571 185.1049 185.3036 185.8479 186.8006 186.8444 187.0629 187.2618 187.4027 187.5122 188.6621 189.0394 189.0658 189.3052 189.4248 190.5182 190.5424 190.8129 191.0320 191.1342 191.4166 191.5319 192.1223 193.8512 194.8293 195.4736 195.7252 196.2443 196.9463 197.8596 198.3168 198.6145 198.8184 198.9995 200.4184 201.2857 202.8168 203.5398 204.7179 216.1691 216.7024 228.6894 229.6208 231.4754 231.7396 246.9234 247.0622 247.0712 247.4873 248.8208 258.6921 259.0440 259.6501 264.6014 442.1710 442.1989 521.0456 525.5331 559.8876 615.0312 617.8521 628.0653 629.6631 631.4143 631.8024 634.2390 634.9142 636.6450 636.9739 642.2753 642.3956 642.4045 642.4510 653.8832 654.2724 1199.2508 1200.2731 1201.7011 1202.1106 1207.3874 1207.5456</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="47">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="47">S S S P P O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="47">-0.019989 -0.396829 -0.361243 0.723545 0.700105 -0.337089 -0.348014 -0.317632 -0.309939 -0.329457 -0.301491 -0.001887 0.000842 0.241263 0.246004 -0.107660 -0.108260 -0.112907 -0.113717 -0.161844 -0.155694 -0.141586 -0.158144 -0.121434 -0.122442 -0.118513 -0.130430 0.117551 0.131994 0.133605 0.115264 0.125373 0.129218 0.126217 0.117704 0.113788 0.114051 0.114619 0.107986 0.116270 0.116410 0.116519 0.113658 0.112757 0.115645 0.106483 0.119327</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="47">S S S P P O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="o:na" size="47">16.0200 16.3968 16.3612 14.2765 14.2999 8.3371 8.3480 8.3176 8.3099 8.3295 8.3015 6.0019 5.9992 5.7587 5.7540 6.1077 6.1083 6.1129 6.1137 6.1618 6.1557 6.1416 6.1581 6.1214 6.1224 6.1185 6.1304 0.8824 0.8680 0.8664 0.8847 0.8746 0.8708 0.8738 0.8823 0.8862 0.8859 0.8854 0.8920 0.8837 0.8836 0.8835 0.8863 0.8872 0.8844 0.8935 0.8807</array>
                     <array dataType="xsd:double" dictRef="o:za" size="47">16.0000 16.0000 16.0000 15.0000 15.0000 8.0000 8.0000 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 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="47">-0.0200 -0.3968 -0.3612 0.7235 0.7001 -0.3371 -0.3480 -0.3176 -0.3099 -0.3295 -0.3015 -0.0019 0.0008 0.2413 0.2460 -0.1077 -0.1083 -0.1129 -0.1137 -0.1618 -0.1557 -0.1416 -0.1581 -0.1214 -0.1224 -0.1185 -0.1304 0.1176 0.1320 0.1336 0.1153 0.1254 0.1292 0.1262 0.1177 0.1138 0.1141 0.1146 0.1080 0.1163 0.1164 0.1165 0.1137 0.1128 0.1156 0.1065 0.1193</array>
                     <array dataType="xsd:double" dictRef="o:va" size="47">2.3703 2.0447 2.0957 5.5274 5.5210 2.1246 2.0975 2.1281 2.1221 2.0575 2.1282 3.8440 3.8557 3.8129 3.7954 3.9739 3.9373 3.9594 3.9752 4.0835 4.0616 4.0451 4.0845 3.8701 3.8648 3.8691 3.8869 1.0188 0.9962 0.9965 1.0187 1.0128 1.0133 1.0157 1.0149 0.9914 1.0038 0.9869 1.0053 0.9907 0.9878 1.0064 0.9866 0.9914 0.9902 0.9931 0.9898</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="47">2.3703 2.0447 2.0957 5.5274 5.5210 2.1246 2.0975 2.1281 2.1221 2.0575 2.1282 3.8440 3.8557 3.8129 3.7954 3.9739 3.9373 3.9594 3.9752 4.0835 4.0616 4.0451 4.0845 3.8701 3.8648 3.8691 3.8869 1.0188 0.9962 0.9965 1.0187 1.0128 1.0133 1.0157 1.0149 0.9914 1.0038 0.9869 1.0053 0.9907 0.9878 1.0064 0.9866 0.9914 0.9902 0.9931 0.9898</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="47">-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="48">1.0007 1.0278 1.8812 1.9648 1.1215 1.1922 1.2055 1.0951 1.1143 1.2216 0.8241 0.8163 0.8933 0.8958 0.8893 0.8929 1.3927 1.3409 1.3317 1.3901 1.4473 1.4110 1.4177 1.4406 1.4492 0.9669 1.4560 0.9740 1.4582 0.9728 1.4533 0.9659 0.9740 0.9614 0.9600 0.9781 0.9807 0.9729 0.9786 0.9711 0.9803 0.9798 0.9733 0.9784 0.9804 0.9782 0.9759 0.9799</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="48">0 11 0 12 1 3 2 4 3 5 3 7 3 8 4 6 4 9 4 10 5 13 6 14 7 23 8 24 9 25 10 26 11 15 11 17 12 16 12 18 13 19 13 21 14 20 14 22 15 19 15 27 16 20 16 28 17 21 17 29 18 22 18 30 19 31 20 32 21 33 22 34 23 35 23 36 23 37 24 38 24 39 24 40 25 41 25 42 25 43 26 44 26 45 26 46</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.023221889</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2950.732869299491</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">0.94851 -0.68935 0.25915 2.43007 -2.69247 -0.26240 -4.31786 3.82473 -0.49313</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.61579</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.56520</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
