<?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="0.00799"
                        y3="-3.265833"
                        z3="-0.190428"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-4.169727"
                        y3="2.12909"
                        z3="2.266632"/>
                  <atom elementType="S"
                        id="a3"
                        x3="4.391887"
                        y3="1.59781"
                        z3="-2.386689"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-5.365063"
                        y3="1.106545"
                        z3="1.183558"/>
                  <atom elementType="P"
                        id="a5"
                        x3="5.540257"
                        y3="0.842439"
                        z3="-1.051939"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.729784"
                        y3="0.251544"
                        z3="-0.032892"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.811905"
                        y3="0.169838"
                        z3="0.223881"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-6.404688"
                        y3="2.011008"
                        z3="0.397119"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-6.200787"
                        y3="-0.048135"
                        z3="1.907662"/>
                  <atom elementType="O"
                        id="a10"
                        x3="6.505814"
                        y3="-0.342075"
                        z3="-1.495138"/>
                  <atom elementType="O"
                        id="a11"
                        x3="6.558364"
                        y3="1.824453"
                        z3="-0.321851"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.381073"
                        y3="-2.174931"
                        z3="-0.11372"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.394456"
                        y3="-2.17084"
                        z3="-0.074136"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.618922"
                        y3="-0.54552"
                        z3="0.004191"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.678258"
                        y3="-0.606908"
                        z3="0.094921"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.839036"
                        y3="-1.532478"
                        z3="-1.260545"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.290372"
                        y3="-0.802653"
                        z3="0.150684"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.058135"
                        y3="-1.99934"
                        z3="1.085966"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.656241"
                        y3="-2.748454"
                        z3="-0.205968"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.948424"
                        y3="-0.70866"
                        z3="-1.201047"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.432963"
                        y3="-0.019863"
                        z3="0.228694"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.181836"
                        y3="-1.189197"
                        z3="1.153266"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.798207"
                        y3="-1.969831"
                        z3="-0.123938"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.348274"
                        y3="1.476511"
                        z3="-0.545124"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.904208"
                        y3="0.226658"
                        z3="3.124482"/>
                  <atom elementType="C"
                        id="a26"
                        x3="7.193037"
                        y3="-0.315236"
                        z3="-2.749846"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.146217"
                        y3="3.121946"
                        z3="0.119391"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.325288"
                        y3="-1.666845"
                        z3="-2.203339"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.324965"
                        y3="-0.328494"
                        z3="0.263972"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.714067"
                        y3="-2.498202"
                        z3="1.982282"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.75874"
                        y3="-3.813288"
                        z3="-0.3773"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.303225"
                        y3="-0.201848"
                        z3="-2.089342"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.347164"
                        y3="1.044546"
                        z3="0.404699"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.698605"
                        y3="-1.088001"
                        z3="2.097373"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.77361"
                        y3="-2.428801"
                        z3="-0.220213"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.786767"
                        y3="0.539083"
                        z3="-0.20293"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.872877"
                        y3="1.325156"
                        z3="-1.513494"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-8.138567"
                        y3="2.216064"
                        z3="-0.647248"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.478813"
                        y3="-0.665671"
                        z3="3.358284"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.208103"
                        y3="0.430592"
                        z3="3.937388"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.588023"
                        y3="1.068253"
                        z3="3.013112"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.734163"
                        y3="-1.254757"
                        z3="-2.826042"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.492071"
                        y3="-0.236301"
                        z3="-3.57966"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.903238"
                        y3="0.509968"
                        z3="-2.792503"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.318973"
                        y3="3.059838"
                        z3="0.827639"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.00453"
                        y3="3.567252"
                        z3="0.616711"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.855036"
                        y3="3.747333"
                        z3="-0.724694"/>
               </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 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" 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 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a30" 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 a38" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a39" 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 a45" order="S"/>
                  <bond atomRefs2="a27 a47" 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:.008,-3.2658,-.1904;-4.1697,2.1291,2.2666;4.3919,1.5978,-2.3867;-5.3651,1.1065,1.1836;5.5403,.8424,-1.0519;-4.7298,.2515,-.0329;4.8119,.1698,.2239;-6.4047,2.011,.3971;-6.2008,-.0481,1.9077;6.5058,-.3421,-1.4951;6.5584,1.8245,-.3219;-1.3811,-2.1749,-.1137;1.3945,-2.1708,-.0741;-3.6189,-.5455,.0042;3.6783,-.6069,.0949;-1.839,-1.5325,-1.2605;1.2904,-.8027,.1507;-2.0581,-1.9993,1.086;2.6562,-2.7485,-.206;-2.9484,-.7087,-1.201;2.433,-.0199,.2287;-3.1818,-1.1892,1.1533;3.7982,-1.9698,-.1239;-7.3483,1.4765,-.5451;-6.9042,.2267,3.1245;7.193,-.3152,-2.7498;6.1462,3.1219,.1194;-1.3253,-1.6668,-2.2033;.325,-.3285,.264;-1.7141,-2.4982,1.9823;2.7587,-3.8133,-.3773;-3.3032,-.2018,-2.0893;2.3472,1.0445,.4047;-3.6986,-1.088,2.0974;4.7736,-2.4288,-.2202;-7.7868,.5391,-.2029;-6.8729,1.3252,-1.5135;-8.1386,2.2161,-.6472;-7.4788,-.6657,3.3583;-6.2081,.4306,3.9374;-7.588,1.0683,3.0131;7.7342,-1.2548,-2.826;6.4921,-.2363,-3.5797;7.9032,.51,-2.7925;5.319,3.0598,.8276;7.0045,3.5673,.6167;5.855,3.7473,-.7247;</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">3268.8325978142 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">6.588e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.482 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">0.235 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.723 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="0.00798969"
                                 y3="-3.26583333"
                                 z3="-0.19042816">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.16972674"
                                 y3="2.12909011"
                                 z3="2.26663156">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="4.39188658"
                                 y3="1.59781039"
                                 z3="-2.38668857">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="-5.36506342"
                                 y3="1.10654522"
                                 z3="1.18355848">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a5"
                                 x3="5.54025698"
                                 y3="0.84243939"
                                 z3="-1.05193855">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.7297845"
                                 y3="0.25154365"
                                 z3="-0.03289156">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.81190543"
                                 y3="0.1698379"
                                 z3="0.2238811">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-6.40468832"
                                 y3="2.01100821"
                                 z3="0.39711855">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-6.20078741"
                                 y3="-0.04813482"
                                 z3="1.9076621">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="6.50581448"
                                 y3="-0.34207491"
                                 z3="-1.4951375">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.55836392"
                                 y3="1.82445264"
                                 z3="-0.3218507">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.38107285"
                                 y3="-2.1749308"
                                 z3="-0.11371988">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.39445628"
                                 y3="-2.1708404"
                                 z3="-0.07413583">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.61892242"
                                 y3="-0.54551951"
                                 z3="0.00419054">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.67825788"
                                 y3="-0.60690843"
                                 z3="0.09492094">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.83903605"
                                 y3="-1.53247814"
                                 z3="-1.26054461">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.29037162"
                                 y3="-0.80265349"
                                 z3="0.15068364">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.05813484"
                                 y3="-1.99933986"
                                 z3="1.08596559">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.6562411"
                                 y3="-2.74845399"
                                 z3="-0.20596791">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.94842414"
                                 y3="-0.70865976"
                                 z3="-1.20104722">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.43296311"
                                 y3="-0.01986278"
                                 z3="0.22869351">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.18183577"
                                 y3="-1.18919707"
                                 z3="1.15326598">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.79820689"
                                 y3="-1.9698314"
                                 z3="-0.12393821">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.34827399"
                                 y3="1.47651108"
                                 z3="-0.54512425">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.90420829"
                                 y3="0.22665805"
                                 z3="3.1244815">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.19303664"
                                 y3="-0.31523559"
                                 z3="-2.74984584">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.14621688"
                                 y3="3.12194646"
                                 z3="0.11939111">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.3252883"
                                 y3="-1.66684544"
                                 z3="-2.20333869">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.32496455"
                                 y3="-0.32849382"
                                 z3="0.26397228">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.71406738"
                                 y3="-2.49820203"
                                 z3="1.98228162">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.75873971"
                                 y3="-3.81328766"
                                 z3="-0.37730006">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.30322478"
                                 y3="-0.20184839"
                                 z3="-2.08934218">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.34716397"
                                 y3="1.04454613"
                                 z3="0.40469863">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.69860503"
                                 y3="-1.08800091"
                                 z3="2.09737298">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.77361024"
                                 y3="-2.42880138"
                                 z3="-0.22021253">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.78676653"
                                 y3="0.53908323"
                                 z3="-0.2029296">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.87287664"
                                 y3="1.32515561"
                                 z3="-1.51349377">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-8.13856688"
                                 y3="2.2160638"
                                 z3="-0.64724818">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.47881329"
                                 y3="-0.66567129"
                                 z3="3.35828397">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.20810339"
                                 y3="0.43059173"
                                 z3="3.93738769">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.58802253"
                                 y3="1.06825281"
                                 z3="3.01311174">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.73416252"
                                 y3="-1.25475656"
                                 z3="-2.82604176">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.49207051"
                                 y3="-0.23630068"
                                 z3="-3.57966013">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.90323798"
                                 y3="0.50996751"
                                 z3="-2.79250323">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.3189729"
                                 y3="3.05983842"
                                 z3="0.82763929">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.00452964"
                                 y3="3.56725178"
                                 z3="0.61671092">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.85503575"
                                 y3="3.74733313"
                                 z3="-0.72469365">
                              <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 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" 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 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a30" 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 a38" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a39" 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 a45" order="S"/>
                           <bond atomRefs2="a27 a47" 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:.008,-3.2658,-.1904;-4.1697,2.1291,2.2666;4.3919,1.5978,-2.3867;-5.3651,1.1065,1.1836;5.5403,.8424,-1.0519;-4.7298,.2515,-.0329;4.8119,.1698,.2239;-6.4047,2.011,.3971;-6.2008,-.0481,1.9077;6.5058,-.3421,-1.4951;6.5584,1.8245,-.3219;-1.3811,-2.1749,-.1137;1.3945,-2.1708,-.0741;-3.6189,-.5455,.0042;3.6783,-.6069,.0949;-1.839,-1.5325,-1.2605;1.2904,-.8027,.1507;-2.0581,-1.9993,1.086;2.6562,-2.7485,-.206;-2.9484,-.7087,-1.201;2.433,-.0199,.2287;-3.1818,-1.1892,1.1533;3.7982,-1.9698,-.1239;-7.3483,1.4765,-.5451;-6.9042,.2267,3.1245;7.193,-.3152,-2.7498;6.1462,3.1219,.1194;-1.3253,-1.6668,-2.2033;.325,-.3285,.264;-1.7141,-2.4982,1.9823;2.7587,-3.8133,-.3773;-3.3032,-.2018,-2.0893;2.3472,1.0445,.4047;-3.6986,-1.088,2.0974;4.7736,-2.4288,-.2202;-7.7868,.5391,-.2029;-6.8729,1.3252,-1.5135;-8.1386,2.2161,-.6472;-7.4788,-.6657,3.3583;-6.2081,.4306,3.9374;-7.588,1.0683,3.0131;7.7342,-1.2548,-2.826;6.4921,-.2363,-3.5797;7.9032,.51,-2.7925;5.319,3.0598,.8276;7.0045,3.5673,.6167;5.855,3.7473,-.7247;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "1-OCTANOL"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.00799"
                        y3="-3.265833"
                        z3="-0.190428"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-4.169727"
                        y3="2.12909"
                        z3="2.266632"/>
                  <atom elementType="S"
                        id="a3"
                        x3="4.391887"
                        y3="1.59781"
                        z3="-2.386689"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-5.365063"
                        y3="1.106545"
                        z3="1.183558"/>
                  <atom elementType="P"
                        id="a5"
                        x3="5.540257"
                        y3="0.842439"
                        z3="-1.051939"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.729784"
                        y3="0.251544"
                        z3="-0.032892"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.811905"
                        y3="0.169838"
                        z3="0.223881"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-6.404688"
                        y3="2.011008"
                        z3="0.397119"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-6.200787"
                        y3="-0.048135"
                        z3="1.907662"/>
                  <atom elementType="O"
                        id="a10"
                        x3="6.505814"
                        y3="-0.342075"
                        z3="-1.495138"/>
                  <atom elementType="O"
                        id="a11"
                        x3="6.558364"
                        y3="1.824453"
                        z3="-0.321851"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.381073"
                        y3="-2.174931"
                        z3="-0.11372"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.394456"
                        y3="-2.17084"
                        z3="-0.074136"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.618922"
                        y3="-0.54552"
                        z3="0.004191"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.678258"
                        y3="-0.606908"
                        z3="0.094921"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.839036"
                        y3="-1.532478"
                        z3="-1.260545"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.290372"
                        y3="-0.802653"
                        z3="0.150684"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.058135"
                        y3="-1.99934"
                        z3="1.085966"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.656241"
                        y3="-2.748454"
                        z3="-0.205968"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.948424"
                        y3="-0.70866"
                        z3="-1.201047"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.432963"
                        y3="-0.019863"
                        z3="0.228694"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.181836"
                        y3="-1.189197"
                        z3="1.153266"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.798207"
                        y3="-1.969831"
                        z3="-0.123938"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.348274"
                        y3="1.476511"
                        z3="-0.545124"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.904208"
                        y3="0.226658"
                        z3="3.124482"/>
                  <atom elementType="C"
                        id="a26"
                        x3="7.193037"
                        y3="-0.315236"
                        z3="-2.749846"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.146217"
                        y3="3.121946"
                        z3="0.119391"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.325288"
                        y3="-1.666845"
                        z3="-2.203339"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.324965"
                        y3="-0.328494"
                        z3="0.263972"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.714067"
                        y3="-2.498202"
                        z3="1.982282"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.75874"
                        y3="-3.813288"
                        z3="-0.3773"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.303225"
                        y3="-0.201848"
                        z3="-2.089342"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.347164"
                        y3="1.044546"
                        z3="0.404699"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.698605"
                        y3="-1.088001"
                        z3="2.097373"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.77361"
                        y3="-2.428801"
                        z3="-0.220213"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.786767"
                        y3="0.539083"
                        z3="-0.20293"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.872877"
                        y3="1.325156"
                        z3="-1.513494"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-8.138567"
                        y3="2.216064"
                        z3="-0.647248"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.478813"
                        y3="-0.665671"
                        z3="3.358284"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.208103"
                        y3="0.430592"
                        z3="3.937388"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.588023"
                        y3="1.068253"
                        z3="3.013112"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.734163"
                        y3="-1.254757"
                        z3="-2.826042"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.492071"
                        y3="-0.236301"
                        z3="-3.57966"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.903238"
                        y3="0.509968"
                        z3="-2.792503"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.318973"
                        y3="3.059838"
                        z3="0.827639"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.00453"
                        y3="3.567252"
                        z3="0.616711"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.855036"
                        y3="3.747333"
                        z3="-0.724694"/>
               </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 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" 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 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a30" 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 a38" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a39" 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 a45" order="S"/>
                  <bond atomRefs2="a27 a47" 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:.008,-3.2658,-.1904;-4.1697,2.1291,2.2666;4.3919,1.5978,-2.3867;-5.3651,1.1065,1.1836;5.5403,.8424,-1.0519;-4.7298,.2515,-.0329;4.8119,.1698,.2239;-6.4047,2.011,.3971;-6.2008,-.0481,1.9077;6.5058,-.3421,-1.4951;6.5584,1.8245,-.3219;-1.3811,-2.1749,-.1137;1.3945,-2.1708,-.0741;-3.6189,-.5455,.0042;3.6783,-.6069,.0949;-1.839,-1.5325,-1.2605;1.2904,-.8027,.1507;-2.0581,-1.9993,1.086;2.6562,-2.7485,-.206;-2.9484,-.7087,-1.201;2.433,-.0199,.2287;-3.1818,-1.1892,1.1533;3.7982,-1.9698,-.1239;-7.3483,1.4765,-.5451;-6.9042,.2267,3.1245;7.193,-.3152,-2.7498;6.1462,3.1219,.1194;-1.3253,-1.6668,-2.2033;.325,-.3285,.264;-1.7141,-2.4982,1.9823;2.7587,-3.8133,-.3773;-3.3032,-.2018,-2.0893;2.3472,1.0445,.4047;-3.6986,-1.088,2.0974;4.7736,-2.4288,-.2202;-7.7868,.5391,-.2029;-6.8729,1.3252,-1.5135;-8.1386,2.2161,-.6472;-7.4788,-.6657,3.3583;-6.2081,.4306,3.9374;-7.588,1.0683,3.0131;7.7342,-1.2548,-2.826;6.4921,-.2363,-3.5797;7.9032,.51,-2.7925;5.319,3.0598,.8276;7.0045,3.5673,.6167;5.855,3.7473,-.7247;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">9.8629</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">S P O C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.4900 2.1200 1.6280 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1-OCTANOL</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4279</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3700</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.0100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2744</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3196.4641</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1707.9675</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.8s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2950.73612059</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3268.83259781</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-6219.56871840</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-10569.48951186</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">4349.92079345</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03286751</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5893.29955610</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2942.56343551</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00277740</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">121.000054222654</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">121.000054222654</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">242.000108445308</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-192.751479982898</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1172">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1172">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="1172"
                            units="nonsi:electronvolt">-2420.6631 -2419.4591 -2419.4148 -2103.5584 -2103.4343 -524.9628 -524.7502 -524.5922 -524.5717 -524.5309 -524.5218 -282.0226 -281.5952 -281.0907 -281.0660 -281.0253 -281.0222 -280.8309 -280.6824 -280.1436 -280.1370 -280.0283 -279.9810 -279.9791 -279.9439 -279.9422 -279.9198 -219.1816 -218.0485 -218.0030 -184.7657 -184.6514 -163.5065 -163.4026 -163.2624 -162.3584 -162.3092 -162.2025 -162.1925 -162.1544 -162.1538 -134.5239 -134.5032 -134.4431 -134.3995 -134.3832 -134.3418 -33.5735 -33.4198 -32.1714 -32.0432 -31.7284 -31.6988 -27.2904 -26.9365 -25.2133 -24.3336 -24.0156 -23.8710 -23.8623 -23.3980 -22.4677 -22.4257 -22.0997 -22.0593 -22.0244 -20.5275 -20.1491 -19.9921 -19.5993 -18.6905 -18.5253 -17.7963 -17.6765 -17.2740 -17.1897 -16.6799 -16.3055 -16.2447 -16.0694 -15.8865 -15.7047 -15.5733 -15.4829 -15.3170 -15.2472 -15.1952 -15.1185 -15.0036 -14.9859 -14.8194 -14.4986 -14.4262 -14.2746 -13.7833 -13.7230 -13.2586 -13.0731 -12.9867 -12.9124 -12.6659 -12.5244 -12.3060 -12.0746 -11.9745 -11.8880 -11.7890 -11.6179 -11.6018 -11.5319 -11.3249 -11.2711 -10.5381 -9.8623 -9.6974 -9.5248 -9.4362 -9.4215 -9.3324 -9.0634 -8.1272 1.1315 1.1821 1.5590 1.6684 3.0221 3.0521 3.1989 3.2775 3.3659 3.5391 3.6526 3.6778 3.7597 3.9604 4.1053 4.2278 4.2787 4.3825 4.5169 4.5912 4.6222 4.7521 4.9556 5.0393 5.1841 5.2989 5.4339 5.4810 5.5549 5.7026 5.7654 5.7758 5.8806 5.9511 6.0302 6.0832 6.1716 6.2229 6.4157 6.4252 6.5647 6.6292 6.9404 7.0569 7.1199 7.3340 7.4665 7.5397 7.6615 7.7068 7.7663 7.9417 8.0128 8.1219 8.2016 8.2572 8.3248 8.4721 8.5098 8.5536 8.6294 8.7534 8.8278 8.8805 8.9781 9.0780 9.2714 9.3413 9.4764 9.5953 9.6331 9.8239 9.8840 10.0070 10.0870 10.1697 10.2623 10.4324 10.4427 10.5621 10.6871 10.8449 11.0978 11.1502 11.3338 11.4004 11.4307 11.5028 11.6392 11.7194 11.8767 11.9762 12.1280 12.2219 12.2577 12.3097 12.3353 12.4020 12.5539 12.6167 12.6836 12.8128 12.9377 13.0456 13.0947 13.1653 13.2820 13.3495 13.4652 13.5878 13.6788 13.8214 13.8722 14.0755 14.1289 14.2022 14.2685 14.3272 14.4086 14.4569 14.4734 14.6289 14.7158 14.8001 14.8965 14.9522 14.9874 15.0834 15.1767 15.2134 15.2985 15.4215 15.4465 15.5791 15.6668 15.7130 15.8340 15.9847 16.2694 16.3195 16.4491 16.5238 16.6592 16.7301 16.7912 16.8168 17.0410 17.2101 17.2924 17.4040 17.5963 17.6902 17.7926 18.0707 18.1401 18.3827 18.6099 18.6928 18.8517 18.9202 19.1154 19.1794 19.2587 19.4482 19.6729 19.7216 19.8242 20.0408 20.0883 20.1508 20.2568 20.3720 20.4378 20.6747 20.7145 20.8479 20.9888 21.1900 21.2393 21.2774 21.4422 21.4910 21.6774 21.7351 22.0231 22.1944 22.3484 22.4032 22.4919 22.5951 22.7034 22.8026 22.9387 23.0030 23.0541 23.3376 23.3642 23.4461 23.5571 23.8031 23.9278 24.0285 24.1803 24.4226 24.6574 24.7434 24.8275 24.8986 25.1119 25.2701 25.4270 25.5566 25.6512 25.6998 25.9540 26.0024 26.0680 26.1726 26.3260 26.3735 26.5369 26.7056 26.7480 26.9173 27.0217 27.1421 27.2804 27.4376 27.5935 27.6724 27.8596 27.9131 28.1973 28.2421 28.4547 28.4938 28.5745 28.7669 28.8412 28.9673 29.0687 29.2058 29.2920 29.3378 29.5217 29.6238 29.6812 29.8147 29.9199 30.2488 30.3959 30.4173 30.4707 30.6057 30.6431 30.7992 30.8926 30.9912 31.2248 31.3399 31.5499 31.5650 31.7129 31.8848 31.9613 32.2666 32.2871 32.3936 32.6939 32.7964 32.9660 33.0714 33.2461 33.5216 33.6825 33.9569 34.0856 34.2873 34.5081 34.6169 34.9303 35.0321 35.0711 35.1759 35.4617 35.4821 35.6768 35.7307 35.8126 36.1146 36.3146 36.3967 36.4220 36.6953 36.8587 36.9327 37.1429 37.2443 37.4606 37.6883 37.8643 38.0109 38.1000 38.2815 38.3744 38.5482 38.8348 38.9365 39.0137 39.0303 39.3196 39.4541 39.6328 39.7202 39.8356 39.9664 40.0808 40.1856 40.2783 40.3324 40.6313 40.7594 40.8363 41.0243 41.1205 41.1674 41.2691 41.3134 41.4123 41.4886 41.5696 41.6128 41.7160 41.9835 42.0855 42.1341 42.1771 42.3299 42.5471 42.5943 42.7121 43.1876 43.2401 43.3233 43.3904 43.4714 43.4867 43.6490 43.7735 43.8657 43.8732 43.9956 44.1447 44.1690 44.3262 44.4290 44.4581 44.6364 44.7092 44.8197 44.9658 44.9815 45.2080 45.3217 45.4321 45.4966 45.6287 45.8235 45.9143 45.9818 46.1195 46.3754 46.4409 46.6631 46.7194 46.8282 46.9318 47.1078 47.3602 47.5225 47.6921 47.7847 48.0431 48.2669 48.3568 48.4532 48.6180 48.7787 48.8471 48.9485 49.0680 49.1230 49.3410 49.4790 49.5427 49.7973 49.8969 50.1361 50.2611 50.3484 50.7752 50.9598 51.0458 51.3273 51.7712 51.9422 52.0001 52.1738 52.4153 52.4878 52.6838 52.9769 53.0182 53.1369 53.4459 53.6454 53.7530 53.8662 54.0077 54.1611 54.3006 54.5154 54.5647 54.6716 54.7766 54.8232 54.9660 55.0699 55.0842 55.4240 55.4973 55.5980 55.8308 56.1025 56.3840 56.5872 56.6909 56.8817 57.1670 57.2400 57.2594 57.6341 57.8146 58.0271 58.1104 58.5835 58.6024 58.9107 59.1072 59.3856 59.6389 59.7884 59.9671 60.0966 60.3411 60.6596 60.9679 61.0377 61.5768 61.7704 61.9565 62.0847 62.2664 62.3781 62.5808 62.9014 63.1381 63.2305 63.2613 63.4532 63.6815 63.7844 64.0683 64.1720 64.3429 64.4727 64.5869 64.6978 65.0024 65.2240 65.4422 65.7281 65.8028 66.1552 66.4139 66.7154 66.8126 67.1170 67.4827 67.6369 67.7462 67.8988 68.1890 68.2772 68.7400 68.8000 68.9778 69.4420 69.8257 70.2241 70.8822 71.1752 71.5256 71.6988 71.8492 71.9601 72.2782 72.2926 72.3414 72.3803 72.5480 72.7852 72.9117 73.2120 73.6074 73.7199 73.8162 74.3417 74.9484 75.0216 75.2796 75.3033 75.4195 75.7080 75.8010 76.1263 76.3603 76.5170 76.7449 76.8479 77.1194 77.1278 77.2795 77.4095 77.4617 77.5598 77.9173 77.9649 78.0735 78.2961 78.5734 78.6537 78.6729 78.8816 78.9178 78.9633 78.9871 78.9983 79.2497 79.4541 79.5273 79.6555 79.8392 80.0762 80.3679 80.4293 80.5312 80.6805 80.7318 80.7957 81.2154 81.4036 81.6636 81.7779 81.8464 81.9508 81.9988 82.0546 82.2044 82.3569 82.4791 82.6181 82.7730 82.8570 82.8965 82.9408 83.2235 83.3984 83.4984 83.5355 83.7833 83.8594 84.2131 84.2845 84.4693 84.6655 84.7229 84.8481 84.8847 85.0403 85.0780 85.2899 85.3654 85.4425 85.8086 85.8548 85.9382 86.1329 86.1973 86.2941 86.8446 86.8867 86.9485 87.2361 87.5640 87.8337 87.9257 88.2221 88.3073 88.5498 88.6284 88.8410 88.9896 89.0689 89.1641 89.2600 89.3140 89.4427 89.6070 89.6761 90.0020 90.0244 90.1022 90.2280 90.3524 90.4194 90.6986 91.0714 91.1529 91.4683 91.5861 91.8751 92.5478 92.5933 92.8354 92.9038 92.9308 92.9699 93.0063 93.0706 93.1138 93.1609 93.2241 93.3777 93.6270 93.8138 93.9294 94.1107 94.5350 94.5674 94.8193 95.1395 95.4992 95.8615 96.0177 96.1359 96.2397 96.4397 96.7819 96.8570 97.0255 97.0630 97.1041 97.2197 97.3561 97.3602 97.4406 97.5914 97.6661 97.7520 97.9473 98.0947 98.1863 98.5151 98.7998 98.9863 99.1753 99.4749 99.5555 99.8494 99.9776 100.1642 100.5241 100.5558 100.5856 100.7788 100.9011 101.0802 101.2222 101.2296 101.7046 101.7291 101.7551 101.9286 102.2741 102.3115 102.6609 103.0172 103.2097 103.2462 103.3135 103.6580 103.9322 104.2217 104.4908 104.6880 104.7680 105.0091 105.3919 105.5709 105.6403 105.7666 106.0038 106.0669 106.2849 106.3493 106.4506 106.5234 106.8362 106.8837 106.9144 107.1531 107.2816 107.3976 107.4982 107.5537 107.6554 107.6947 108.0807 108.3060 108.4327 108.7080 108.7383 109.0520 109.2226 109.4152 109.6911 110.0182 110.2331 110.9012 111.4524 111.6176 111.8700 111.9761 112.0555 112.2807 112.4998 112.6249 112.6900 112.7193 112.9135 113.0280 113.2442 113.5838 114.0176 114.0678 114.1425 114.1809 114.3619 114.5654 114.6997 114.8873 115.1190 115.5209 116.1437 116.4224 116.4830 116.5601 116.8775 117.0120 117.1519 117.2903 117.3577 117.3949 117.5626 117.8883 118.0368 118.1927 118.2509 118.3184 118.4695 118.4994 118.5235 118.5459 119.0603 119.1268 119.2922 119.4644 119.7779 119.9831 120.3551 120.4663 120.7289 120.8123 121.2418 121.5821 121.8916 122.1150 122.8257 123.5999 124.3314 124.4369 124.7636 124.8801 125.1416 125.3995 125.4555 125.8302 125.8890 126.0213 126.0748 126.2820 126.4668 126.5682 126.6451 126.8338 126.9715 127.2345 128.7964 129.1002 129.9247 130.0377 130.3263 130.6838 131.0644 131.1949 131.3081 131.4244 131.5973 131.8152 131.8419 132.2929 132.4209 132.7654 132.8960 132.9066 133.6309 134.1398 134.9413 135.2071 136.4418 136.5104 136.6341 137.0549 137.3415 137.3648 137.4730 137.4923 138.0550 138.2245 138.3538 138.4797 138.5228 138.5496 138.7962 139.0218 139.1826 139.2973 139.4303 139.4624 139.5302 139.7841 139.9034 140.0636 140.8751 141.7969 142.1216 142.4455 142.6091 142.6828 142.9726 143.0579 143.6455 143.8614 144.1214 144.4254 144.8313 145.2947 145.6988 145.8197 146.1992 146.2179 146.5496 146.6271 146.7847 146.8679 147.1214 147.2340 147.2615 147.3649 147.4826 147.6019 147.6271 147.8307 148.0344 148.0603 148.0973 148.3169 148.6592 149.4155 149.6876 150.1520 150.8779 151.3318 151.3436 151.3894 151.9489 151.9834 152.4020 152.6750 152.7815 153.1524 153.2112 153.2511 153.3413 154.0309 154.3775 154.4657 154.8259 154.9928 155.2717 155.5150 155.7458 155.8914 155.9360 156.2723 156.7890 156.8955 157.0393 157.5339 158.7454 159.4089 160.1492 160.5550 160.7919 161.8863 162.2346 162.3986 162.7457 162.7906 163.5784 163.8956 165.3120 166.8142 167.0676 167.2893 167.4543 167.9506 169.1092 169.2620 170.3749 170.8308 171.5119 171.7956 172.2564 172.4108 175.1835 175.5305 177.2128 179.1377 179.3963 179.6627 181.2552 181.2643 181.7898 182.5462 183.1287 183.1615 184.0385 184.7946 185.1275 185.4081 185.4882 186.1131 186.4940 186.5351 186.8642 187.1435 187.2958 187.3904 187.4531 188.4795 188.7858 189.2898 189.4134 190.2653 190.6101 190.7241 190.9383 191.0948 191.2303 191.6498 192.1037 192.7595 193.5998 195.0668 195.8367 196.5064 197.5353 198.0973 198.1114 198.4809 199.0463 199.9434 201.8157 201.9411 202.3092 203.7841 204.5922 215.9175 216.6014 228.8545 229.9337 231.3623 231.9005 246.3790 246.9014 246.9399 247.2730 248.3659 258.4427 259.6032 259.6825 264.9467 442.3723 444.5344 520.7301 523.4411 561.0933 615.1162 619.5252 628.2112 629.7003 631.4312 632.0135 634.1808 634.5915 636.5819 636.8311 642.0499 642.1122 642.3018 642.4818 653.7473 654.6867 1199.1994 1200.1806 1201.5538 1202.0875 1207.5787 1208.0412</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">-0.054703 -0.418579 -0.450108 0.706591 0.764744 -0.310302 -0.355352 -0.335618 -0.329846 -0.339077 -0.336342 0.030802 0.080131 0.292412 0.222692 -0.113608 -0.165374 -0.134484 -0.169125 -0.201691 -0.195900 -0.172482 -0.162170 -0.114372 -0.114931 -0.117313 -0.114818 0.142991 0.142996 0.138162 0.130880 0.149509 0.146711 0.131987 0.151988 0.121102 0.120348 0.127890 0.129750 0.116942 0.127365 0.127241 0.112378 0.125502 0.124458 0.129183 0.111443</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">16.0547 16.4186 16.4501 14.2934 14.2353 8.3103 8.3554 8.3356 8.3298 8.3391 8.3363 5.9692 5.9199 5.7076 5.7773 6.1136 6.1654 6.1345 6.1691 6.2017 6.1959 6.1725 6.1622 6.1144 6.1149 6.1173 6.1148 0.8570 0.8570 0.8618 0.8691 0.8505 0.8533 0.8680 0.8480 0.8789 0.8797 0.8721 0.8702 0.8831 0.8726 0.8728 0.8876 0.8745 0.8755 0.8708 0.8886</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">-0.0547 -0.4186 -0.4501 0.7066 0.7647 -0.3103 -0.3554 -0.3356 -0.3298 -0.3391 -0.3363 0.0308 0.0801 0.2924 0.2227 -0.1136 -0.1654 -0.1345 -0.1691 -0.2017 -0.1959 -0.1725 -0.1622 -0.1144 -0.1149 -0.1173 -0.1148 0.1430 0.1430 0.1382 0.1309 0.1495 0.1467 0.1320 0.1520 0.1211 0.1203 0.1279 0.1298 0.1169 0.1274 0.1272 0.1124 0.1255 0.1245 0.1292 0.1114</array>
                     <array dataType="xsd:double" dictRef="o:va" size="47">2.3532 2.0289 1.9872 5.5319 5.4979 2.1419 2.1003 2.1131 2.0493 2.1134 2.1018 3.7587 3.8361 3.7297 3.7270 3.9590 3.9157 4.0332 3.9524 3.9933 4.0502 3.9651 4.0483 3.8467 3.8305 3.8490 3.8467 1.0026 1.0018 1.0114 1.0085 1.0028 1.0039 1.0241 1.0045 0.9921 0.9907 0.9894 0.9913 1.0013 0.9879 0.9906 0.9996 0.9863 0.9856 0.9911 0.9995</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="47">2.3532 2.0289 1.9872 5.5319 5.4979 2.1419 2.1003 2.1131 2.0493 2.1134 2.1018 3.7587 3.8361 3.7297 3.7270 3.9590 3.9157 4.0332 3.9524 3.9933 4.0502 3.9651 4.0483 3.8467 3.8305 3.8490 3.8467 1.0026 1.0018 1.0114 1.0085 1.0028 1.0039 1.0241 1.0045 0.9921 0.9907 0.9894 0.9913 1.0013 0.9879 0.9906 0.9996 0.9863 0.9856 0.9911 0.9995</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">0.9369 1.1321 1.9245 1.8214 1.0838 1.2397 1.1391 1.1267 1.2091 1.2121 0.9566 0.8035 0.8579 0.8577 0.8698 0.8697 1.3437 1.3849 1.3245 1.3403 1.3600 1.3529 1.4064 1.4103 1.4643 0.9835 1.4496 0.9753 1.4666 0.9773 1.4790 0.9862 0.9862 0.9811 0.9606 0.9707 0.9730 0.9797 0.9768 0.9763 0.9791 0.9728 0.9771 0.9767 0.9759 0.9752 0.9768 0.9786</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">-0.023307107</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2950.759427695511</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-3.88152 2.40287 -1.47865 1.54181 -2.00072 -0.45891 -0.75199 0.65364 -0.09834</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.55135</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.94322</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
