<?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="6">1 2 3 4 5 6</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="6">14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="6">5s5p3d1f 5s5p3d1f 5s3p2d1f 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 O O O O N 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="47">1 1 1 2 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.794116"
                        y3="2.45373"
                        z3="0.914597"/>
                  <atom elementType="S"
                        id="a2"
                        x3="1.137461"
                        y3="0.562992"
                        z3="-2.353771"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-0.221846"
                        y3="-1.819654"
                        z3="-0.326113"/>
                  <atom elementType="P"
                        id="a4"
                        x3="1.310009"
                        y3="-0.731669"
                        z3="-0.724984"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.830222"
                        y3="0.233348"
                        z3="0.442634"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.662259"
                        y3="-1.487801"
                        z3="-1.128927"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.882831"
                        y3="3.206212"
                        z3="0.325775"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.130983"
                        y3="2.865688"
                        z3="2.135496"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.620426"
                        y3="2.354064"
                        z3="-0.228028"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.866794"
                        y3="2.364324"
                        z3="-1.648768"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.624676"
                        y3="1.029253"
                        z3="-2.334069"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.805077"
                        y3="-0.162698"
                        z3="1.837392"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.631494"
                        y3="-2.584388"
                        z3="-2.069718"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.403935"
                        y3="0.806482"
                        z3="1.184797"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.100835"
                        y3="1.08943"
                        z3="2.635114"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.797029"
                        y3="-1.27744"
                        z3="2.106086"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.863472"
                        y3="-3.872117"
                        z3="-1.308196"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.680103"
                        y3="-2.307746"
                        z3="-3.124942"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.995568"
                        y3="0.095764"
                        z3="2.301953"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.30922"
                        y3="0.2659"
                        z3="0.28281"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.484445"
                        y3="-1.185661"
                        z3="2.503186"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.783181"
                        y3="-1.018061"
                        z3="0.48809"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.371725"
                        y3="-1.743873"
                        z3="1.597002"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.24269"
                        y3="3.132562"
                        z3="-2.111204"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.898612"
                        y3="2.674272"
                        z3="-1.815857"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.195487"
                        y3="0.218009"
                        z3="-1.877304"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.915983"
                        y3="1.094638"
                        z3="-3.38335"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.794469"
                        y3="-0.517371"
                        z3="2.062534"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.644857"
                        y3="-2.625827"
                        z3="-2.543927"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.29963"
                        y3="2.093274"
                        z3="0.099479"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.08629"
                        y3="0.856177"
                        z3="3.699767"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.357286"
                        y3="1.867351"
                        z3="2.463149"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.087218"
                        y3="1.486578"
                        z3="2.393659"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.518597"
                        y3="-2.200532"
                        z3="1.598915"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.802109"
                        y3="-0.997389"
                        z3="1.790829"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.823292"
                        y3="-1.488671"
                        z3="3.175274"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.072902"
                        y3="-4.037544"
                        z3="-0.576658"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.82341"
                        y3="-3.854463"
                        z3="-0.790846"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.866147"
                        y3="-4.718795"
                        z3="-1.995108"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.675185"
                        y3="-2.239776"
                        z3="-2.684885"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.689948"
                        y3="-3.113613"
                        z3="-3.858949"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.470234"
                        y3="-1.37698"
                        z3="-3.651342"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.320493"
                        y3="0.544736"
                        z3="3.017478"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.65965"
                        y3="0.845344"
                        z3="-0.560875"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.174275"
                        y3="-1.746107"
                        z3="3.37468"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.487393"
                        y3="-1.447395"
                        z3="-0.211378"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.751206"
                        y3="-2.743908"
                        z3="1.75824"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
               </bondArray>
               <formula concise="C14H24NO4PS3">
                  <atomArray count="14 24 1 4 1 3" elementType="C H N O P S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">373.3228609999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H24NO4PS3/c1-12(2)18-20(21,19-13(3)4)22-11-10-15-23(16,17)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,23,21,22,19,20,10,11,12,13,14,9,7,8,5,6,4,3,2,1/E:(1,2,3,4)(6,7)(8,9)(12,13)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,16.1,17.1,20.4,21.1/rA:47nSSS1P4OOO1O1NCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s1;s1;s9;s2s10;s5;s6;s1;s12;s12;s13;s13;s14;s14;s19;s20;s21s22;s10;s10;s11;s11;s12;s13;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:-1.7941,2.4537,.9146;1.1375,.563,-2.3538;-.2218,-1.8197,-.3261;1.31,-.7317,-.725;1.8302,.2333,.4426;2.6623,-1.4878,-1.1289;-2.8828,3.2062,.3258;-1.131,2.8657,2.1355;-.6204,2.3541,-.228;-.8668,2.3643,-1.6488;-.6247,1.0293,-2.3341;1.8051,-.1627,1.8374;2.6315,-2.5844,-2.0697;-2.4039,.8065,1.1848;2.1008,1.0894,2.6351;2.797,-1.2774,2.1061;2.8635,-3.8721,-1.3082;3.6801,-2.3077,-3.1249;-1.9956,.0958,2.302;-3.3092,.2659,.2828;-2.4844,-1.1857,2.5032;-3.7832,-1.0181,.4881;-3.3717,-1.7439,1.597;-.2427,3.1326,-2.1112;-1.8986,2.6743,-1.8159;-1.1955,.218,-1.8773;-.916,1.0946,-3.3834;.7945,-.5174,2.0625;1.6449,-2.6258,-2.5439;.2996,2.0933,.0995;2.0863,.8562,3.6998;1.3573,1.8674,2.4631;3.0872,1.4866,2.3937;2.5186,-2.2005,1.5989;3.8021,-.9974,1.7908;2.8233,-1.4887,3.1753;2.0729,-4.0375,-.5767;3.8234,-3.8545,-.7908;2.8661,-4.7188,-1.9951;4.6752,-2.2398,-2.6849;3.6899,-3.1136,-3.8589;3.4702,-1.377,-3.6513;-1.3205,.5447,3.0175;-3.6597,.8453,-.5609;-2.1743,-1.7461,3.3747;-4.4874,-1.4474,-.2114;-3.7512,-2.7439,1.7582;</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">1399</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">1093</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3005.4466486807 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">7.041e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.409 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">0.194 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.608 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="-1.79411597"
                                 y3="2.45373043"
                                 z3="0.91459721">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.13746116"
                                 y3="0.56299168"
                                 z3="-2.35377063">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-0.22184596"
                                 y3="-1.81965386"
                                 z3="-0.32611284">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="1.31000909"
                                 y3="-0.73166917"
                                 z3="-0.72498358">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.83022227"
                                 y3="0.23334799"
                                 z3="0.44263394">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.66225886"
                                 y3="-1.48780123"
                                 z3="-1.12892713">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.88283053"
                                 y3="3.20621184"
                                 z3="0.32577463">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.13098277"
                                 y3="2.86568842"
                                 z3="2.13549571">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.62042561"
                                 y3="2.35406385"
                                 z3="-0.22802792">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.86679378"
                                 y3="2.36432424"
                                 z3="-1.64876765">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.62467639"
                                 y3="1.02925336"
                                 z3="-2.33406869">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.80507662"
                                 y3="-0.16269761"
                                 z3="1.83739221">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.63149395"
                                 y3="-2.58438775"
                                 z3="-2.0697175">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.40393492"
                                 y3="0.80648155"
                                 z3="1.18479669">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.10083453"
                                 y3="1.08943036"
                                 z3="2.63511415">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.79702881"
                                 y3="-1.27743962"
                                 z3="2.10608627">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.86347215"
                                 y3="-3.87211705"
                                 z3="-1.3081962">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.68010261"
                                 y3="-2.30774596"
                                 z3="-3.12494189">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.99556833"
                                 y3="0.09576439"
                                 z3="2.30195281">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.30921995"
                                 y3="0.26590037"
                                 z3="0.28280987">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.48444458"
                                 y3="-1.18566089"
                                 z3="2.50318591">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.78318079"
                                 y3="-1.01806092"
                                 z3="0.48809021">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.37172517"
                                 y3="-1.74387312"
                                 z3="1.59700236">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.24269033"
                                 y3="3.13256163"
                                 z3="-2.11120412">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.89861162"
                                 y3="2.67427205"
                                 z3="-1.81585662">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.19548669"
                                 y3="0.21800869"
                                 z3="-1.87730376">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.91598302"
                                 y3="1.09463801"
                                 z3="-3.38334973">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.7944687"
                                 y3="-0.5173709"
                                 z3="2.06253446">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.64485748"
                                 y3="-2.62582732"
                                 z3="-2.54392662">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.29963022"
                                 y3="2.09327441"
                                 z3="0.09947874">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.08628952"
                                 y3="0.85617737"
                                 z3="3.69976677">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.35728602"
                                 y3="1.86735129"
                                 z3="2.46314939">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.08721759"
                                 y3="1.48657769"
                                 z3="2.39365871">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.51859663"
                                 y3="-2.2005316"
                                 z3="1.59891478">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.8021088"
                                 y3="-0.99738915"
                                 z3="1.79082949">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.82329203"
                                 y3="-1.48867065"
                                 z3="3.17527381">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.07290234"
                                 y3="-4.03754407"
                                 z3="-0.57665776">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.82341031"
                                 y3="-3.85446256"
                                 z3="-0.79084561">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.86614739"
                                 y3="-4.71879453"
                                 z3="-1.99510769">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.67518461"
                                 y3="-2.23977579"
                                 z3="-2.68488523">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.68994846"
                                 y3="-3.11361261"
                                 z3="-3.85894898">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.47023426"
                                 y3="-1.3769801"
                                 z3="-3.65134191">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.32049348"
                                 y3="0.54473552"
                                 z3="3.01747752">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.65965048"
                                 y3="0.84534401"
                                 z3="-0.56087549">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.17427509"
                                 y3="-1.74610716"
                                 z3="3.37467972">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.48739344"
                                 y3="-1.44739532"
                                 z3="-0.21137806">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.75120584"
                                 y3="-2.74390827"
                                 z3="1.75823962">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                        </bondArray>
                        <formula concise="C14H24NO4PS3">
                           <atomArray count="14 24 1 4 1 3" elementType="C H N O P S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">373.3228609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C14H24NO4PS3/c1-12(2)18-20(21,19-13(3)4)22-11-10-15-23(16,17)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,23,21,22,19,20,10,11,12,13,14,9,7,8,5,6,4,3,2,1/E:(1,2,3,4)(6,7)(8,9)(12,13)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,16.1,17.1,20.4,21.1/rA:47nSSS1P4OOO1O1NCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s1;s1;s9;s2s10;s5;s6;s1;s12;s12;s13;s13;s14;s14;s19;s20;s21s22;s10;s10;s11;s11;s12;s13;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:-1.7941,2.4537,.9146;1.1375,.563,-2.3538;-.2218,-1.8197,-.3261;1.31,-.7317,-.725;1.8302,.2333,.4426;2.6623,-1.4878,-1.1289;-2.8828,3.2062,.3258;-1.131,2.8657,2.1355;-.6204,2.3541,-.228;-.8668,2.3643,-1.6488;-.6247,1.0293,-2.3341;1.8051,-.1627,1.8374;2.6315,-2.5844,-2.0697;-2.4039,.8065,1.1848;2.1008,1.0894,2.6351;2.797,-1.2774,2.1061;2.8635,-3.8721,-1.3082;3.6801,-2.3077,-3.1249;-1.9956,.0958,2.302;-3.3092,.2659,.2828;-2.4844,-1.1857,2.5032;-3.7832,-1.0181,.4881;-3.3717,-1.7439,1.597;-.2427,3.1326,-2.1112;-1.8986,2.6743,-1.8159;-1.1955,.218,-1.8773;-.916,1.0946,-3.3833;.7945,-.5174,2.0625;1.6449,-2.6258,-2.5439;.2996,2.0933,.0995;2.0863,.8562,3.6998;1.3573,1.8674,2.4631;3.0872,1.4866,2.3937;2.5186,-2.2005,1.5989;3.8021,-.9974,1.7908;2.8233,-1.4887,3.1753;2.0729,-4.0375,-.5767;3.8234,-3.8545,-.7908;2.8661,-4.7188,-1.9951;4.6752,-2.2398,-2.6849;3.6899,-3.1136,-3.8589;3.4702,-1.377,-3.6513;-1.3205,.5447,3.0175;-3.6597,.8453,-.5609;-2.1743,-1.7461,3.3747;-4.4874,-1.4474,-.2114;-3.7512,-2.7439,1.7582;</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="-1.794116"
                        y3="2.45373"
                        z3="0.914597"/>
                  <atom elementType="S"
                        id="a2"
                        x3="1.137461"
                        y3="0.562992"
                        z3="-2.353771"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-0.221846"
                        y3="-1.819654"
                        z3="-0.326113"/>
                  <atom elementType="P"
                        id="a4"
                        x3="1.310009"
                        y3="-0.731669"
                        z3="-0.724984"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.830222"
                        y3="0.233348"
                        z3="0.442634"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.662259"
                        y3="-1.487801"
                        z3="-1.128927"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.882831"
                        y3="3.206212"
                        z3="0.325775"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.130983"
                        y3="2.865688"
                        z3="2.135496"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.620426"
                        y3="2.354064"
                        z3="-0.228028"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.866794"
                        y3="2.364324"
                        z3="-1.648768"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.624676"
                        y3="1.029253"
                        z3="-2.334069"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.805077"
                        y3="-0.162698"
                        z3="1.837392"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.631494"
                        y3="-2.584388"
                        z3="-2.069718"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.403935"
                        y3="0.806482"
                        z3="1.184797"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.100835"
                        y3="1.08943"
                        z3="2.635114"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.797029"
                        y3="-1.27744"
                        z3="2.106086"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.863472"
                        y3="-3.872117"
                        z3="-1.308196"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.680103"
                        y3="-2.307746"
                        z3="-3.124942"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.995568"
                        y3="0.095764"
                        z3="2.301953"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.30922"
                        y3="0.2659"
                        z3="0.28281"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.484445"
                        y3="-1.185661"
                        z3="2.503186"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.783181"
                        y3="-1.018061"
                        z3="0.48809"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.371725"
                        y3="-1.743873"
                        z3="1.597002"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.24269"
                        y3="3.132562"
                        z3="-2.111204"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.898612"
                        y3="2.674272"
                        z3="-1.815857"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.195487"
                        y3="0.218009"
                        z3="-1.877304"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.915983"
                        y3="1.094638"
                        z3="-3.38335"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.794469"
                        y3="-0.517371"
                        z3="2.062534"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.644857"
                        y3="-2.625827"
                        z3="-2.543927"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.29963"
                        y3="2.093274"
                        z3="0.099479"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.08629"
                        y3="0.856177"
                        z3="3.699767"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.357286"
                        y3="1.867351"
                        z3="2.463149"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.087218"
                        y3="1.486578"
                        z3="2.393659"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.518597"
                        y3="-2.200532"
                        z3="1.598915"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.802109"
                        y3="-0.997389"
                        z3="1.790829"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.823292"
                        y3="-1.488671"
                        z3="3.175274"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.072902"
                        y3="-4.037544"
                        z3="-0.576658"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.82341"
                        y3="-3.854463"
                        z3="-0.790846"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.866147"
                        y3="-4.718795"
                        z3="-1.995108"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.675185"
                        y3="-2.239776"
                        z3="-2.684885"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.689948"
                        y3="-3.113613"
                        z3="-3.858949"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.470234"
                        y3="-1.37698"
                        z3="-3.651342"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.320493"
                        y3="0.544736"
                        z3="3.017478"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.65965"
                        y3="0.845344"
                        z3="-0.560875"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.174275"
                        y3="-1.746107"
                        z3="3.37468"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.487393"
                        y3="-1.447395"
                        z3="-0.211378"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.751206"
                        y3="-2.743908"
                        z3="1.75824"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
               </bondArray>
               <formula concise="C14H24NO4PS3">
                  <atomArray count="14 24 1 4 1 3" elementType="C H N O P S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">373.3228609999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H24NO4PS3/c1-12(2)18-20(21,19-13(3)4)22-11-10-15-23(16,17)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,23,21,22,19,20,10,11,12,13,14,9,7,8,5,6,4,3,2,1/E:(1,2,3,4)(6,7)(8,9)(12,13)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,16.1,17.1,20.4,21.1/rA:47nSSS1P4OOO1O1NCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s1;s1;s9;s2s10;s5;s6;s1;s12;s12;s13;s13;s14;s14;s19;s20;s21s22;s10;s10;s11;s11;s12;s13;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:-1.7941,2.4537,.9146;1.1375,.563,-2.3538;-.2218,-1.8197,-.3261;1.31,-.7317,-.725;1.8302,.2333,.4426;2.6623,-1.4878,-1.1289;-2.8828,3.2062,.3258;-1.131,2.8657,2.1355;-.6204,2.3541,-.228;-.8668,2.3643,-1.6488;-.6247,1.0293,-2.3341;1.8051,-.1627,1.8374;2.6315,-2.5844,-2.0697;-2.4039,.8065,1.1848;2.1008,1.0894,2.6351;2.797,-1.2774,2.1061;2.8635,-3.8721,-1.3082;3.6801,-2.3077,-3.1249;-1.9956,.0958,2.302;-3.3092,.2659,.2828;-2.4844,-1.1857,2.5032;-3.7832,-1.0181,.4881;-3.3717,-1.7439,1.597;-.2427,3.1326,-2.1112;-1.8986,2.6743,-1.8159;-1.1955,.218,-1.8773;-.916,1.0946,-3.3834;.7945,-.5174,2.0625;1.6449,-2.6258,-2.5439;.2996,2.0933,.0995;2.0863,.8562,3.6998;1.3573,1.8674,2.4631;3.0872,1.4866,2.3937;2.5186,-2.2005,1.5989;3.8021,-.9974,1.7908;2.8233,-1.4887,3.1753;2.0729,-4.0375,-.5767;3.8234,-3.8545,-.7908;2.8661,-4.7188,-1.9951;4.6752,-2.2398,-2.6849;3.6899,-3.1136,-3.8589;3.4702,-1.377,-3.6513;-1.3205,.5447,3.0175;-3.6597,.8453,-.5609;-2.1743,-1.7461,3.3747;-4.4874,-1.4474,-.2114;-3.7512,-2.7439,1.7582;</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">-2439.75540630</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3005.44664868</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-5445.20205498</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-9338.05562528</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3892.85357030</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4872.54215558</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2432.78674929</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00286448</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">105.000026740486</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">105.000026740486</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">210.000053480973</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-161.481952327797</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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100.2645 100.3596 100.5042 100.6612 100.7607 101.4105 101.5935 101.8301 102.1017 102.2980 102.3877 102.7065 102.8249 102.9573 103.0395 103.1438 103.2567 103.3943 103.5689 103.9022 104.0334 104.3804 104.5495 105.0720 105.1170 105.2610 105.4626 105.5198 105.8410 105.8990 106.1375 106.3399 106.4528 106.7575 106.7965 106.8747 107.0688 107.4577 107.7214 107.8102 107.8706 108.0623 108.1588 108.3670 108.4288 108.5223 108.5817 108.8383 109.1395 109.4452 109.6042 109.7442 109.9072 109.9355 110.1262 110.4458 110.6505 110.7094 110.9013 111.0425 111.1859 111.5240 111.7722 111.9459 112.1050 112.4599 112.7562 112.7794 113.0215 113.2089 113.4290 113.4619 113.5393 113.6345 113.8027 113.8948 114.0662 114.2182 114.3518 114.4597 114.5598 114.7091 114.9085 114.9630 115.0932 115.4578 115.5444 115.7926 116.0470 116.1128 116.4064 116.4988 116.5960 116.7161 116.7822 116.9627 117.1636 117.3888 117.7513 117.8613 118.4739 118.4888 118.6460 119.0224 119.1596 119.2945 119.3619 119.5830 119.7193 119.9614 120.1936 120.4136 120.5484 120.7164 120.7953 121.4205 121.7413 121.7593 121.8389 121.9346 122.3151 122.4189 122.5290 122.6268 122.8392 123.2180 123.7232 124.0185 124.2649 125.2428 125.3911 125.7490 125.8825 126.2520 126.3938 126.6856 127.2111 127.5233 127.7367 128.2085 128.2971 128.5084 128.6717 128.8081 128.9308 129.1418 129.1972 129.3405 129.8058 130.2597 130.4108 130.5039 130.8300 131.5895 131.7300 131.7691 131.7802 132.0223 132.0950 132.3239 132.4419 132.8412 132.9343 133.0143 133.0862 133.4001 134.2156 134.4500 134.8539 134.9943 135.1120 135.1400 135.1882 135.4182 135.8445 136.1241 136.3256 136.7943 137.6582 137.9249 138.2897 138.4513 138.8658 139.0616 140.8289 140.9769 141.1568 141.3624 141.5667 141.6547 141.8357 141.9861 142.4253 142.4942 142.6382 142.8620 142.8900 143.1254 143.2169 143.3273 143.4513 143.6438 144.0460 144.2426 144.4076 144.6781 145.1159 145.2262 145.3147 145.4258 145.7125 145.7998 145.8162 146.3300 146.9537 147.0908 147.2772 147.4897 147.6489 147.7158 147.9811 148.1179 148.3338 148.4533 148.5793 148.6969 148.7412 148.9054 149.3053 149.4839 149.5133 149.5815 149.7136 150.0157 150.2269 150.3077 150.6533 150.7512 150.7956 150.8713 151.7456 152.1884 152.5410 152.8643 152.9072 153.1129 153.2212 153.5549 153.7648 153.9406 154.0379 154.1996 154.6712 155.0154 155.2500 155.6674 156.0026 156.2271 156.2927 156.7030 156.8329 157.0771 157.2711 157.5394 157.6510 157.7478 158.0350 158.1381 158.4431 158.7490 159.1074 159.3955 159.9806 161.0903 161.9159 162.4594 163.3438 165.3345 165.9422 166.6735 167.3167 167.5639 167.9092 168.6872 169.5329 170.6244 171.0422 173.7342 174.9024 176.6159 177.2590 179.1961 179.5971 179.8573 182.3046 182.5762 184.7656 185.4673 185.7401 186.7465 187.2032 187.5305 187.6752 188.2482 188.6409 188.8387 189.0403 189.8457 190.4741 190.6185 190.8144 191.2381 191.7678 192.1893 192.3343 192.6375 193.6814 195.2550 197.5306 198.4725 198.6335 201.1459 202.5920 207.1418 211.7995 213.7413 218.3095 219.2923 231.0570 247.5816 248.7497 250.8085 255.7943 259.7918 261.7253 262.3669 263.3273 276.9249 434.6047 526.1418 532.3405 617.4056 621.3972 631.0135 631.5268 633.6392 634.2354 634.4119 635.2771 636.7563 639.5455 645.4581 646.0882 648.4249 648.5886 657.2699 896.1373 1192.8309 1200.2734 1206.8795 1207.7551</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 O O O O N 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="47">0.856650 -0.164967 -0.391696 0.631067 -0.336371 -0.344226 -0.465700 -0.481377 -0.234771 -0.113661 -0.075452 0.101204 0.114694 -0.022593 -0.233444 -0.226230 -0.248272 -0.211894 -0.135506 -0.147144 -0.110096 -0.112681 -0.106140 0.112912 0.115887 0.100353 0.115593 0.057548 0.062418 0.166995 0.078909 0.103347 0.093839 0.082919 0.095983 0.084982 0.093002 0.087058 0.088626 0.084955 0.079656 0.087795 0.156524 0.129861 0.125181 0.126719 0.127544</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 O O O O N 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="47">15.1434 16.1650 16.3917 14.3689 8.3364 8.3442 8.4657 8.4814 7.2348 6.1137 6.0755 5.8988 5.8853 6.0226 6.2334 6.2262 6.2483 6.2119 6.1355 6.1471 6.1101 6.1127 6.1061 0.8871 0.8841 0.8996 0.8844 0.9425 0.9376 0.8330 0.9211 0.8967 0.9062 0.9171 0.9040 0.9150 0.9070 0.9129 0.9114 0.9150 0.9203 0.9122 0.8435 0.8701 0.8748 0.8733 0.8725</array>
                     <array dataType="xsd:double" dictRef="o:za" size="47">16.0000 16.0000 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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="47">0.8566 -0.1650 -0.3917 0.6311 -0.3364 -0.3442 -0.4657 -0.4814 -0.2348 -0.1137 -0.0755 0.1012 0.1147 -0.0226 -0.2334 -0.2262 -0.2483 -0.2119 -0.1355 -0.1471 -0.1101 -0.1127 -0.1061 0.1129 0.1159 0.1004 0.1156 0.0575 0.0624 0.1670 0.0789 0.1033 0.0938 0.0829 0.0960 0.0850 0.0930 0.0871 0.0886 0.0850 0.0797 0.0878 0.1565 0.1299 0.1252 0.1267 0.1275</array>
                     <array dataType="xsd:double" dictRef="o:va" size="47">5.9056 2.3000 2.0508 5.4435 2.0989 2.1144 2.0224 2.0148 3.0332 3.9539 3.7887 3.8911 3.8838 3.8013 3.9101 3.9071 3.9265 3.9315 3.9381 3.9765 3.9624 3.9499 3.9469 1.0033 1.0172 1.0607 1.0147 1.0191 1.0225 1.0537 1.0089 1.0250 1.0098 1.0220 1.0123 1.0117 1.0198 1.0064 1.0130 1.0096 1.0093 1.0144 1.0023 1.0113 1.0017 1.0001 0.9979</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="47">5.9056 2.3000 2.0508 5.4435 2.0989 2.1144 2.0224 2.0148 3.0332 3.9539 3.7887 3.8911 3.8838 3.8013 3.9101 3.9071 3.9265 3.9315 3.9381 3.9765 3.9624 3.9499 3.9469 1.0033 1.0172 1.0607 1.0147 1.0191 1.0225 1.0537 1.0089 1.0250 1.0098 1.0220 1.0123 1.0117 1.0198 1.0064 1.0130 1.0096 1.0093 1.0144 1.0023 1.0113 1.0017 1.0001 0.9979</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="47">1.8746 1.8694 1.0934 0.9141 1.1273 0.9449 1.8020 1.1671 1.1730 0.8651 0.8397 0.9058 0.9524 0.9166 0.9958 0.9984 0.9684 0.9876 0.9650 0.9704 0.9995 0.9683 0.9720 0.9886 1.3836 1.3627 0.9872 0.9859 0.9860 0.9771 0.9875 0.9889 0.9855 0.9882 0.9895 0.9871 0.9898 0.9839 1.4274 0.9508 1.4419 0.9764 1.4365 0.9797 1.4194 0.9783 0.9785</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="47">0 6 0 7 0 8 0 13 1 3 1 10 2 3 3 4 3 5 4 11 5 12 8 9 8 29 9 10 9 23 9 24 10 25 10 26 11 14 11 15 11 27 12 16 12 17 12 28 13 18 13 19 14 30 14 31 14 32 15 33 15 34 15 35 16 36 16 37 16 38 17 39 17 40 17 41 18 20 18 42 19 21 19 43 20 22 20 44 21 22 21 45 22 46</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.032472254</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2439.787878549263</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">17.28095 -16.41576 0.86519 -16.74458 14.90303 -1.84155 0.19052 -1.00423 -0.81372</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.19134</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">5.56995</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
