<?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="-0.074158"
                        y3="-3.759373"
                        z3="0.008167"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-3.368608"
                        y3="2.192183"
                        z3="0.522787"/>
                  <atom elementType="S"
                        id="a3"
                        x3="5.228065"
                        y3="0.904145"
                        z3="1.689831"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-4.976336"
                        y3="1.227529"
                        z3="0.135567"/>
                  <atom elementType="P"
                        id="a5"
                        x3="5.010364"
                        y3="1.155386"
                        z3="-0.196543"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.911605"
                        y3="-0.377497"
                        z3="0.332331"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.461074"
                        y3="-0.105779"
                        z3="-1.042294"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-5.547823"
                        y3="1.306295"
                        z3="-1.347234"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-6.271194"
                        y3="1.581825"
                        z3="0.991576"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.997457"
                        y3="2.282479"
                        z3="-0.682619"/>
                  <atom elementType="O"
                        id="a11"
                        x3="6.316679"
                        y3="1.50041"
                        z3="-1.037053"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.493516"
                        y3="-2.70282"
                        z3="0.087256"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.239582"
                        y3="-2.606904"
                        z3="-0.282304"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.76223"
                        y3="-1.123249"
                        z3="0.2287"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.38624"
                        y3="-0.900102"
                        z3="-0.731613"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.865904"
                        y3="-1.913763"
                        z3="-0.998337"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.257687"
                        y3="-1.335953"
                        z3="0.280539"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.274835"
                        y3="-2.704201"
                        z3="1.236168"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.312517"
                        y3="-3.018114"
                        z3="-1.067095"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.993259"
                        y3="-1.113845"
                        z3="-0.928041"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.317687"
                        y3="-0.47445"
                        z3="0.04635"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.414598"
                        y3="-1.916482"
                        z3="1.307989"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.390366"
                        y3="-2.174291"
                        z3="-1.278267"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.617305"
                        y3="2.556611"
                        z3="-2.042576"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.189751"
                        y3="1.765829"
                        z3="2.40873"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.90317"
                        y3="3.537431"
                        z3="0.00153"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.572441"
                        y3="0.873085"
                        z3="-0.753442"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.27378"
                        y3="-1.915295"
                        z3="-1.904341"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.438554"
                        y3="-0.995353"
                        z3="0.900547"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.991268"
                        y3="-3.309128"
                        z3="2.087532"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.314299"
                        y3="-3.999136"
                        z3="-1.525361"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.278807"
                        y3="-0.510426"
                        z3="-1.780289"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.283584"
                        y3="0.516138"
                        z3="0.478972"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.021473"
                        y3="-1.913264"
                        z3="2.204288"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.22331"
                        y3="-2.499344"
                        z3="-1.888645"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.969442"
                        y3="2.333672"
                        z3="-3.046403"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.636002"
                        y3="3.027711"
                        z3="-2.103454"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.31837"
                        y3="3.238046"
                        z3="-1.560241"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.833421"
                        y3="0.863308"
                        z3="2.906914"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.534692"
                        y3="2.600474"
                        z3="2.658486"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.197737"
                        y3="1.985925"
                        z3="2.750989"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.619104"
                        y3="3.395948"
                        z3="1.044251"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.843439"
                        y3="4.087153"
                        z3="-0.047574"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.129889"
                        y3="4.108123"
                        z3="-0.506037"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.528467"
                        y3="-0.200672"
                        z3="-0.937674"/>
                  <atom elementType="H"
                        id="a46"
                        x3="8.300321"
                        y3="1.320371"
                        z3="-1.425502"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.877753"
                        y3="1.052407"
                        z3="0.277533"/>
               </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 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 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 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
               </bondArray>
               <formula concise="C16H20O6P2S3">
                  <atomArray count="16 20 6 2 3" elementType="C H O P S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">446.3101219999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,26,27,20,22,21,23,16,18,17,19,14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.4,24.4,25.1,26.1/rA:47nSS1S1P4P4OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s4;s4;s5;s5;s1;s1;s6;s7;s12;s13;s12;s13;s14s16;s15s17;s14s18;s15s19;s8;s9;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:-.0742,-3.7594,.0082;-3.3686,2.1922,.5228;5.2281,.9041,1.6898;-4.9763,1.2275,.1356;5.0104,1.1554,-.1965;-4.9116,-.3775,.3323;4.4611,-.1058,-1.0423;-5.5478,1.3063,-1.3472;-6.2712,1.5818,.9916;3.9975,2.2825,-.6826;6.3167,1.5004,-1.0371;-1.4935,-2.7028,.0873;1.2396,-2.6069,-.2823;-3.7622,-1.1232,.2287;3.3862,-.9001,-.7316;-1.8659,-1.9138,-.9983;1.2577,-1.336,.2805;-2.2748,-2.7042,1.2362;2.3125,-3.0181,-1.0671;-2.9933,-1.1138,-.928;2.3177,-.4744,.0464;-3.4146,-1.9165,1.308;3.3904,-2.1743,-1.2783;-5.6173,2.5566,-2.0426;-6.1898,1.7658,2.4087;3.9032,3.5374,.0015;7.5724,.8731,-.7534;-1.2738,-1.9153,-1.9043;.4386,-.9954,.9005;-1.9913,-3.3091,2.0875;2.3143,-3.9991,-1.5254;-3.2788,-.5104,-1.7803;2.2836,.5161,.479;-4.0215,-1.9133,2.2043;4.2233,-2.4993,-1.8886;-5.9694,2.3337,-3.0464;-4.636,3.0277,-2.1035;-6.3184,3.238,-1.5602;-5.8334,.8633,2.9069;-5.5347,2.6005,2.6585;-7.1977,1.9859,2.751;3.6191,3.3959,1.0443;4.8434,4.0872,-.0476;3.1299,4.1081,-.506;7.5285,-.2007,-.9377;8.3003,1.3204,-1.4255;7.8778,1.0524,.2775;</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">3315.3722290718 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">6.215e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.483 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.267 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.756 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="-0.0741583"
                                 y3="-3.75937263"
                                 z3="0.00816738">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-3.36860823"
                                 y3="2.19218322"
                                 z3="0.52278691">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="5.22806531"
                                 y3="0.90414457"
                                 z3="1.68983098">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="-4.97633613"
                                 y3="1.22752917"
                                 z3="0.13556678">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a5"
                                 x3="5.01036419"
                                 y3="1.1553858"
                                 z3="-0.19654292">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.91160506"
                                 y3="-0.37749748"
                                 z3="0.33233112">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.46107352"
                                 y3="-0.10577859"
                                 z3="-1.04229369">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.54782267"
                                 y3="1.30629503"
                                 z3="-1.34723425">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-6.27119434"
                                 y3="1.58182541"
                                 z3="0.99157613">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.99745665"
                                 y3="2.28247936"
                                 z3="-0.68261866">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.31667864"
                                 y3="1.50041021"
                                 z3="-1.03705307">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.49351563"
                                 y3="-2.70282026"
                                 z3="0.0872559">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.23958152"
                                 y3="-2.60690401"
                                 z3="-0.2823035">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.76222987"
                                 y3="-1.12324878"
                                 z3="0.22870022">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.38624008"
                                 y3="-0.90010236"
                                 z3="-0.7316129">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.86590356"
                                 y3="-1.9137626"
                                 z3="-0.99833711">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.25768662"
                                 y3="-1.33595265"
                                 z3="0.28053908">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.27483537"
                                 y3="-2.70420094"
                                 z3="1.23616769">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.31251722"
                                 y3="-3.01811417"
                                 z3="-1.06709503">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.99325891"
                                 y3="-1.11384526"
                                 z3="-0.92804098">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.31768733"
                                 y3="-0.47445008"
                                 z3="0.04634983">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.41459791"
                                 y3="-1.9164823"
                                 z3="1.30798925">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.39036623"
                                 y3="-2.17429133"
                                 z3="-1.27826743">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.61730479"
                                 y3="2.55661088"
                                 z3="-2.04257592">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.18975076"
                                 y3="1.76582856"
                                 z3="2.40873027">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.90317022"
                                 y3="3.53743093"
                                 z3="0.00152992">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.57244111"
                                 y3="0.87308481"
                                 z3="-0.75344202">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.27377973"
                                 y3="-1.91529523"
                                 z3="-1.90434052">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.43855369"
                                 y3="-0.99535303"
                                 z3="0.90054682">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.99126807"
                                 y3="-3.30912797"
                                 z3="2.08753195">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.31429932"
                                 y3="-3.99913555"
                                 z3="-1.52536053">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.27880743"
                                 y3="-0.51042646"
                                 z3="-1.78028862">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.28358369"
                                 y3="0.51613756"
                                 z3="0.47897202">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.02147324"
                                 y3="-1.91326352"
                                 z3="2.2042877">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.22330964"
                                 y3="-2.49934409"
                                 z3="-1.88864538">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.96944169"
                                 y3="2.33367189"
                                 z3="-3.04640339">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.636002"
                                 y3="3.02771058"
                                 z3="-2.10345368">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.31836982"
                                 y3="3.23804585"
                                 z3="-1.56024137">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.83342094"
                                 y3="0.86330821"
                                 z3="2.906914">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.53469229"
                                 y3="2.60047369"
                                 z3="2.65848622">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.19773661"
                                 y3="1.98592458"
                                 z3="2.75098861">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.61910367"
                                 y3="3.39594769"
                                 z3="1.0442511">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.84343902"
                                 y3="4.08715307"
                                 z3="-0.04757438">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.12988886"
                                 y3="4.10812275"
                                 z3="-0.50603742">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.52846653"
                                 y3="-0.20067224"
                                 z3="-0.93767379">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="8.3003212"
                                 y3="1.32037137"
                                 z3="-1.42550176">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.87775296"
                                 y3="1.05240706"
                                 z3="0.27753304">
                              <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 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 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 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                        </bondArray>
                        <formula concise="C16H20O6P2S3">
                           <atomArray count="16 20 6 2 3" elementType="C H O P S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">446.3101219999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,26,27,20,22,21,23,16,18,17,19,14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.4,24.4,25.1,26.1/rA:47nSS1S1P4P4OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s4;s4;s5;s5;s1;s1;s6;s7;s12;s13;s12;s13;s14s16;s15s17;s14s18;s15s19;s8;s9;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:-.0742,-3.7594,.0082;-3.3686,2.1922,.5228;5.2281,.9041,1.6898;-4.9763,1.2275,.1356;5.0104,1.1554,-.1965;-4.9116,-.3775,.3323;4.4611,-.1058,-1.0423;-5.5478,1.3063,-1.3472;-6.2712,1.5818,.9916;3.9975,2.2825,-.6826;6.3167,1.5004,-1.0371;-1.4935,-2.7028,.0873;1.2396,-2.6069,-.2823;-3.7622,-1.1232,.2287;3.3862,-.9001,-.7316;-1.8659,-1.9138,-.9983;1.2577,-1.336,.2805;-2.2748,-2.7042,1.2362;2.3125,-3.0181,-1.0671;-2.9933,-1.1138,-.928;2.3177,-.4745,.0463;-3.4146,-1.9165,1.308;3.3904,-2.1743,-1.2783;-5.6173,2.5566,-2.0426;-6.1898,1.7658,2.4087;3.9032,3.5374,.0015;7.5724,.8731,-.7534;-1.2738,-1.9153,-1.9043;.4386,-.9954,.9005;-1.9913,-3.3091,2.0875;2.3143,-3.9991,-1.5254;-3.2788,-.5104,-1.7803;2.2836,.5161,.479;-4.0215,-1.9133,2.2043;4.2233,-2.4993,-1.8886;-5.9694,2.3337,-3.0464;-4.636,3.0277,-2.1035;-6.3184,3.238,-1.5602;-5.8334,.8633,2.9069;-5.5347,2.6005,2.6585;-7.1977,1.9859,2.751;3.6191,3.3959,1.0443;4.8434,4.0872,-.0476;3.1299,4.1081,-.506;7.5285,-.2007,-.9377;8.3003,1.3204,-1.4255;7.8778,1.0524,.2775;</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="-0.074158"
                        y3="-3.759373"
                        z3="0.008167"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-3.368608"
                        y3="2.192183"
                        z3="0.522787"/>
                  <atom elementType="S"
                        id="a3"
                        x3="5.228065"
                        y3="0.904145"
                        z3="1.689831"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-4.976336"
                        y3="1.227529"
                        z3="0.135567"/>
                  <atom elementType="P"
                        id="a5"
                        x3="5.010364"
                        y3="1.155386"
                        z3="-0.196543"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.911605"
                        y3="-0.377497"
                        z3="0.332331"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.461074"
                        y3="-0.105779"
                        z3="-1.042294"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-5.547823"
                        y3="1.306295"
                        z3="-1.347234"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-6.271194"
                        y3="1.581825"
                        z3="0.991576"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.997457"
                        y3="2.282479"
                        z3="-0.682619"/>
                  <atom elementType="O"
                        id="a11"
                        x3="6.316679"
                        y3="1.50041"
                        z3="-1.037053"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.493516"
                        y3="-2.70282"
                        z3="0.087256"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.239582"
                        y3="-2.606904"
                        z3="-0.282304"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.76223"
                        y3="-1.123249"
                        z3="0.2287"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.38624"
                        y3="-0.900102"
                        z3="-0.731613"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.865904"
                        y3="-1.913763"
                        z3="-0.998337"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.257687"
                        y3="-1.335953"
                        z3="0.280539"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.274835"
                        y3="-2.704201"
                        z3="1.236168"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.312517"
                        y3="-3.018114"
                        z3="-1.067095"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.993259"
                        y3="-1.113845"
                        z3="-0.928041"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.317687"
                        y3="-0.47445"
                        z3="0.04635"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.414598"
                        y3="-1.916482"
                        z3="1.307989"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.390366"
                        y3="-2.174291"
                        z3="-1.278267"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.617305"
                        y3="2.556611"
                        z3="-2.042576"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.189751"
                        y3="1.765829"
                        z3="2.40873"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.90317"
                        y3="3.537431"
                        z3="0.00153"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.572441"
                        y3="0.873085"
                        z3="-0.753442"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.27378"
                        y3="-1.915295"
                        z3="-1.904341"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.438554"
                        y3="-0.995353"
                        z3="0.900547"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.991268"
                        y3="-3.309128"
                        z3="2.087532"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.314299"
                        y3="-3.999136"
                        z3="-1.525361"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.278807"
                        y3="-0.510426"
                        z3="-1.780289"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.283584"
                        y3="0.516138"
                        z3="0.478972"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.021473"
                        y3="-1.913264"
                        z3="2.204288"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.22331"
                        y3="-2.499344"
                        z3="-1.888645"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.969442"
                        y3="2.333672"
                        z3="-3.046403"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.636002"
                        y3="3.027711"
                        z3="-2.103454"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.31837"
                        y3="3.238046"
                        z3="-1.560241"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.833421"
                        y3="0.863308"
                        z3="2.906914"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.534692"
                        y3="2.600474"
                        z3="2.658486"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.197737"
                        y3="1.985925"
                        z3="2.750989"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.619104"
                        y3="3.395948"
                        z3="1.044251"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.843439"
                        y3="4.087153"
                        z3="-0.047574"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.129889"
                        y3="4.108123"
                        z3="-0.506037"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.528467"
                        y3="-0.200672"
                        z3="-0.937674"/>
                  <atom elementType="H"
                        id="a46"
                        x3="8.300321"
                        y3="1.320371"
                        z3="-1.425502"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.877753"
                        y3="1.052407"
                        z3="0.277533"/>
               </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 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 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 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
               </bondArray>
               <formula concise="C16H20O6P2S3">
                  <atomArray count="16 20 6 2 3" elementType="C H O P S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">446.3101219999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,26,27,20,22,21,23,16,18,17,19,14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.4,24.4,25.1,26.1/rA:47nSS1S1P4P4OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s4;s4;s5;s5;s1;s1;s6;s7;s12;s13;s12;s13;s14s16;s15s17;s14s18;s15s19;s8;s9;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:-.0742,-3.7594,.0082;-3.3686,2.1922,.5228;5.2281,.9041,1.6898;-4.9763,1.2275,.1356;5.0104,1.1554,-.1965;-4.9116,-.3775,.3323;4.4611,-.1058,-1.0423;-5.5478,1.3063,-1.3472;-6.2712,1.5818,.9916;3.9975,2.2825,-.6826;6.3167,1.5004,-1.0371;-1.4935,-2.7028,.0873;1.2396,-2.6069,-.2823;-3.7622,-1.1232,.2287;3.3862,-.9001,-.7316;-1.8659,-1.9138,-.9983;1.2577,-1.336,.2805;-2.2748,-2.7042,1.2362;2.3125,-3.0181,-1.0671;-2.9933,-1.1138,-.928;2.3177,-.4744,.0464;-3.4146,-1.9165,1.308;3.3904,-2.1743,-1.2783;-5.6173,2.5566,-2.0426;-6.1898,1.7658,2.4087;3.9032,3.5374,.0015;7.5724,.8731,-.7534;-1.2738,-1.9153,-1.9043;.4386,-.9954,.9005;-1.9913,-3.3091,2.0875;2.3143,-3.9991,-1.5254;-3.2788,-.5104,-1.7803;2.2836,.5161,.479;-4.0215,-1.9133,2.2043;4.2233,-2.4993,-1.8886;-5.9694,2.3337,-3.0464;-4.636,3.0277,-2.1035;-6.3184,3.238,-1.5602;-5.8334,.8633,2.9069;-5.5347,2.6005,2.6585;-7.1977,1.9859,2.751;3.6191,3.3959,1.0443;4.8434,4.0872,-.0476;3.1299,4.1081,-.506;7.5285,-.2007,-.9377;8.3003,1.3204,-1.4255;7.8778,1.0524,.2775;</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">2704</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3188.1941</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1704.9625</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! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2950.73565228</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3315.37222907</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-6266.10788136</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-10662.53137676</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">4396.42349540</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03097364</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5893.28842393</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2942.55277165</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00278088</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">121.000012988385</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">121.000012988385</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">242.000025976770</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-192.750165464408</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
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28.5309 28.5805 28.7228 28.7886 28.9322 29.0934 29.1603 29.2178 29.3285 29.4396 29.5587 29.5977 29.8882 30.0218 30.0691 30.1781 30.2426 30.4557 30.5658 30.6757 30.8697 30.9795 31.0419 31.2074 31.2283 31.4613 31.5514 31.6486 31.8009 31.9429 32.0282 32.2402 32.3747 32.5461 32.6758 32.7971 32.9610 33.0068 33.6716 33.7087 33.8671 34.0022 34.1243 34.4928 34.7017 34.8435 35.0048 35.1882 35.3991 35.5153 35.6001 35.6940 35.8005 35.8764 36.0322 36.3236 36.3962 36.6997 36.7759 37.0358 37.1535 37.2666 37.3365 37.4744 37.6094 37.7492 38.0133 38.1050 38.2329 38.3811 38.5634 38.8920 39.0643 39.1026 39.2251 39.2466 39.3419 39.3939 39.6444 39.6596 39.8470 39.9843 40.0776 40.3621 40.5219 40.6349 40.7887 40.8901 41.0052 41.1061 41.1953 41.2647 41.3418 41.4580 41.5845 41.6878 41.7780 41.8441 41.9462 42.0565 42.1626 42.2672 42.4732 42.5438 42.6489 42.7950 42.9938 43.1012 43.2206 43.3520 43.4564 43.5091 43.6142 43.7142 43.8354 43.9447 44.1024 44.2070 44.2362 44.3729 44.4813 44.5260 44.6663 44.8663 44.9060 44.9999 45.0621 45.1568 45.3091 45.3315 45.4638 45.6238 45.7393 45.8276 46.0087 46.2089 46.2491 46.4374 46.7588 46.8325 46.9743 47.1175 47.2445 47.3898 47.5839 47.6562 47.7906 48.0565 48.2167 48.2533 48.5481 48.5657 48.6804 48.8182 48.8798 49.2303 49.2546 49.4251 49.4685 49.6219 49.7409 49.8718 50.0910 50.6130 50.6639 50.7600 50.8346 51.1545 51.3766 51.5341 51.9110 51.9921 52.1797 52.3789 52.5451 52.6620 52.9383 53.0621 53.5008 53.6880 53.8138 53.9306 54.0201 54.1060 54.2334 54.3374 54.5623 54.6531 54.7245 54.8587 55.0145 55.1152 55.1753 55.2923 55.3406 55.3926 55.8134 55.8187 55.9632 56.2293 56.3870 56.5038 56.7946 56.9575 57.1000 57.3021 57.5022 57.5713 57.8691 58.0789 58.4850 58.8110 58.8612 59.0658 59.2246 59.4723 59.7685 59.8498 60.1560 60.4461 60.7757 60.9318 61.0829 61.2794 61.4788 61.9475 62.1834 62.2693 62.3625 62.5021 62.6831 62.9306 63.0194 63.1690 63.2748 63.4317 63.7017 63.8868 64.0403 64.1239 64.2025 64.6552 64.7628 64.8382 65.0032 65.3188 65.4125 65.6634 66.0871 66.2110 66.3485 66.4977 66.5234 67.0366 67.1485 67.7958 68.1818 68.2896 68.5700 68.7868 69.2027 69.3041 69.6520 69.7432 69.9106 70.7781 71.1052 71.5761 71.8975 71.9571 72.0864 72.2099 72.2630 72.4159 72.4698 72.5849 72.8511 73.0377 73.2210 73.3848 73.6049 73.7434 74.3103 74.5374 75.0188 75.2433 75.4038 75.4346 75.8584 76.1357 76.3797 76.5339 76.5798 76.7497 76.8404 76.9805 77.1773 77.3279 77.3622 77.4283 77.4757 77.5557 77.7414 77.8805 78.0237 78.1887 78.3749 78.4415 78.8252 78.8907 78.9187 78.9773 79.0534 79.1529 79.3770 79.5052 79.7836 79.8396 79.9847 80.4094 80.5327 80.6828 80.8995 80.9241 81.1027 81.1889 81.3086 81.5593 81.6246 81.8408 81.9892 82.0396 82.1747 82.2406 82.2575 82.4450 82.5207 82.5618 82.8041 82.8747 82.9399 83.2324 83.3978 83.4981 83.6554 83.7702 83.9076 84.1113 84.2134 84.4066 84.4544 84.5588 84.6328 84.7640 84.8938 84.9822 85.0566 85.2677 85.4015 85.6266 85.6667 85.8177 85.9349 86.1347 86.2863 86.6589 86.7146 86.8458 87.1008 87.5127 87.7521 88.0024 88.1210 88.2310 88.4229 88.5070 88.7051 88.9119 89.0613 89.1606 89.1752 89.3928 89.4461 89.5453 89.6709 89.7918 89.8728 90.0857 90.2485 90.3439 90.7407 90.8843 91.0349 91.4625 91.6993 91.8717 92.1854 92.3203 92.7328 92.7592 92.7661 92.8567 92.9231 92.9539 92.9779 93.1050 93.1784 93.2553 93.3862 93.6028 93.6281 94.0672 94.2028 94.3932 94.5421 94.7403 95.0739 95.5438 95.8134 96.0166 96.2320 96.2700 96.4843 96.6139 96.7133 96.8648 97.0282 97.0809 97.2639 97.3216 97.3473 97.4657 97.5111 97.6878 97.7396 97.7736 98.0320 98.3163 98.4749 98.7884 99.0607 99.1048 99.4436 99.5175 99.7565 100.0814 100.2065 100.4043 100.5556 100.5663 100.7108 100.7195 100.7526 101.1829 101.2547 101.5206 101.6348 101.8441 101.8646 102.2264 102.2926 102.9487 103.0985 103.2036 103.2750 103.5534 103.6646 103.7713 104.2744 104.4708 104.7262 105.0251 105.0979 105.2671 105.5156 105.7037 105.8265 105.9698 106.1236 106.3420 106.3693 106.4043 106.6130 106.7408 106.9377 106.9954 107.0924 107.2266 107.4068 107.4510 107.5105 107.6430 107.6641 107.7442 108.2492 108.3786 108.4957 108.9495 109.1551 109.3168 109.4043 109.4887 109.8445 109.9169 110.5244 111.4563 111.4818 111.8315 111.8813 112.0836 112.3165 112.5604 112.5930 112.6831 112.6980 112.8097 112.8935 113.2114 113.3262 113.9780 114.0441 114.0646 114.1618 114.1782 114.3827 114.6229 115.1260 115.1433 115.8450 116.2717 116.3519 116.5995 116.7742 116.8090 116.9871 117.0073 117.1252 117.2549 117.3328 117.3762 117.5505 117.9172 118.1464 118.1660 118.2782 118.4246 118.4690 118.4900 118.5387 118.5645 118.8885 119.2392 119.5265 119.7817 120.1269 120.2020 120.3864 120.5273 120.9315 121.2707 121.5034 121.7852 122.5519 122.8597 123.1662 124.3264 124.4255 124.7871 124.8482 125.0960 125.3593 125.4767 125.5301 125.9510 126.0810 126.1520 126.2848 126.3505 126.4560 126.6326 126.8023 126.8770 126.9332 128.2527 129.3931 129.8549 130.0748 130.3556 130.6130 130.9211 131.0068 131.3289 131.3715 131.5233 131.7619 131.9399 132.3320 132.6232 132.7197 132.8192 132.8909 133.1561 134.1152 134.5442 135.0589 136.4768 136.5490 136.6313 136.7117 137.3091 137.3097 137.3339 137.5739 138.2442 138.2542 138.3498 138.4362 138.5626 138.6191 138.7867 138.9497 139.0154 139.1221 139.1515 139.3496 139.4786 139.6247 139.7229 139.8387 141.7488 141.9539 142.2018 142.4405 142.6812 142.7755 143.0972 143.2733 143.6448 143.8757 143.9563 144.3421 144.9719 144.9920 145.6894 145.7227 146.1640 146.1927 146.5866 146.6596 146.7091 146.9777 147.0148 147.0691 147.2589 147.4561 147.5399 147.6057 147.7446 147.8132 147.9538 148.0124 148.1123 148.4669 148.5302 149.2525 149.6327 149.7562 151.0317 151.0963 151.2311 151.2707 151.9065 152.1234 152.5512 152.8892 153.0667 153.1423 153.1808 153.2930 153.3186 153.3486 154.4482 154.4550 154.8227 154.8779 155.2025 155.2215 155.5774 155.8641 155.9276 156.3708 156.7291 156.9574 157.1656 157.6963 159.3921 159.7772 160.3493 160.4588 160.8997 160.9576 162.0168 162.6568 162.7049 162.7495 163.4966 163.6780 166.0205 166.8121 166.8509 167.1925 167.2914 167.3519 169.1370 169.8512 170.6802 170.8041 171.6948 171.9326 171.9888 172.3251 175.1200 175.3155 178.1380 178.5927 178.7449 179.1743 181.8467 182.3192 182.7884 182.9967 183.0797 183.2678 183.7854 183.8388 184.1216 184.5625 185.5491 186.4035 186.4485 186.7112 187.1556 187.2611 187.4044 188.2140 188.4411 188.6814 188.7247 188.9978 189.2367 190.0101 190.3686 190.4247 190.6064 190.7509 190.9270 190.9723 191.2872 191.8918 192.6383 194.9019 196.5549 197.0506 197.9637 198.1181 198.5137 198.6548 199.9938 200.7743 201.1919 202.2703 202.5377 202.5945 204.4821 215.9179 216.3461 229.1891 229.3238 231.1129 231.4763 246.7327 247.0946 247.1172 247.4918 248.8711 258.5899 258.8110 259.0974 264.4898 442.5641 443.7822 519.5420 520.5495 559.2855 614.8576 617.5356 628.1406 629.5331 631.2853 631.6574 634.1564 634.8097 636.6273 636.9833 642.0329 642.0925 642.1666 642.3760 653.8812 654.3799 1200.0212 1200.2126 1201.6663 1201.8946 1207.3984 1207.9182</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">-0.053684 -0.442806 -0.443196 0.757576 0.752235 -0.337137 -0.314202 -0.337641 -0.337738 -0.337927 -0.340671 0.037529 0.034655 0.232665 0.253474 -0.139799 -0.175724 -0.132658 -0.140184 -0.156243 -0.155063 -0.176409 -0.193003 -0.116953 -0.117378 -0.115075 -0.117815 0.149160 0.150123 0.135485 0.133247 0.148706 0.128061 0.149717 0.147584 0.129081 0.110896 0.128056 0.124356 0.111855 0.129510 0.111561 0.129395 0.129619 0.125616 0.128974 0.112174</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">16.0537 16.4428 16.4432 14.2424 14.2478 8.3371 8.3142 8.3376 8.3377 8.3379 8.3407 5.9625 5.9653 5.7673 5.7465 6.1398 6.1757 6.1327 6.1402 6.1562 6.1551 6.1764 6.1930 6.1170 6.1174 6.1151 6.1178 0.8508 0.8499 0.8645 0.8668 0.8513 0.8719 0.8503 0.8524 0.8709 0.8891 0.8719 0.8756 0.8881 0.8705 0.8884 0.8706 0.8704 0.8744 0.8710 0.8878</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">-0.0537 -0.4428 -0.4432 0.7576 0.7522 -0.3371 -0.3142 -0.3376 -0.3377 -0.3379 -0.3407 0.0375 0.0347 0.2327 0.2535 -0.1398 -0.1757 -0.1327 -0.1402 -0.1562 -0.1551 -0.1764 -0.1930 -0.1170 -0.1174 -0.1151 -0.1178 0.1492 0.1501 0.1355 0.1332 0.1487 0.1281 0.1497 0.1476 0.1291 0.1109 0.1281 0.1244 0.1119 0.1295 0.1116 0.1294 0.1296 0.1256 0.1290 0.1122</array>
                     <array dataType="xsd:double" dictRef="o:va" size="47">2.3361 1.9892 1.9897 5.4861 5.4979 2.1181 2.1622 2.0999 2.1059 2.0851 2.1101 3.7192 3.7856 3.7404 3.7531 3.9672 3.9808 3.9862 3.9715 3.9528 3.9396 4.0231 4.0078 3.8410 3.8500 3.8371 3.8440 0.9961 0.9938 1.0140 1.0118 1.0081 1.0221 0.9987 1.0037 0.9903 1.0005 0.9883 0.9845 0.9994 0.9910 0.9994 0.9890 0.9908 0.9861 0.9905 0.9997</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="47">2.3361 1.9892 1.9897 5.4861 5.4979 2.1181 2.1622 2.0999 2.1059 2.0851 2.1101 3.7192 3.7856 3.7404 3.7531 3.9672 3.9808 3.9862 3.9715 3.9528 3.9396 4.0231 4.0078 3.8410 3.8500 3.8371 3.8440 0.9961 0.9938 1.0140 1.0118 1.0081 1.0221 0.9987 1.0037 0.9903 1.0005 0.9883 0.9845 0.9994 0.9910 0.9994 0.9890 0.9908 0.9861 0.9905 0.9997</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">0.9498 1.0369 1.8327 1.8354 1.1098 1.1984 1.2112 1.1219 1.1834 1.2167 0.8915 0.9681 0.8674 0.8704 0.8621 0.8690 1.3336 1.3707 1.3377 1.3516 1.3493 1.4118 1.3409 1.3823 1.4605 0.9816 1.4673 0.9797 1.4479 0.9809 1.4762 0.9831 0.9694 0.9603 0.9828 0.9866 0.9765 0.9751 0.9769 0.9747 0.9783 0.9770 0.9755 0.9766 0.9765 0.9750 0.9767 0.9777</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">-0.023131806</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2950.758784089954</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-1.46719 0.75196 -0.71523 10.14623 -8.86938 1.27685 -1.14216 0.57303 -0.56913</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.57029</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.99137</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
