<?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="3">1 2 3</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="3">11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="3">5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="52">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.220152"
                        y3="-2.600769"
                        z3="0.596023"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.904517"
                        y3="-0.972938"
                        z3="1.642653"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.88291"
                        y3="2.656068"
                        z3="-0.435812"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.461152"
                        y3="-2.454321"
                        z3="0.592765"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.064237"
                        y3="-1.38825"
                        z3="-0.368618"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.030808"
                        y3="-2.405522"
                        z3="0.092735"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.272679"
                        y3="-3.625581"
                        z3="0.089351"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.794403"
                        y3="-2.069832"
                        z3="2.013711"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.498967"
                        y3="-1.360121"
                        z3="-1.787346"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.888484"
                        y3="-1.904958"
                        z3="0.880557"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.763446"
                        y3="-0.891622"
                        z3="-2.797551"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.289305"
                        y3="-0.875136"
                        z3="-4.20102"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.374336"
                        y3="-0.352888"
                        z3="-2.631929"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.466798"
                        y3="-2.033666"
                        z3="1.00244"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.889591"
                        y3="-0.981882"
                        z3="0.015138"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.728576"
                        y3="0.366482"
                        z3="0.305917"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.376962"
                        y3="-1.366366"
                        z3="-1.230547"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.066193"
                        y3="1.322908"
                        z3="-0.645413"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.700878"
                        y3="-0.406773"
                        z3="-2.174488"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.551161"
                        y3="0.941062"
                        z3="-1.887321"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.112159"
                        y3="3.191841"
                        z3="0.798802"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.183023"
                        y3="4.098895"
                        z3="1.28582"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.258554"
                        y3="2.896589"
                        z3="1.526289"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.407492"
                        y3="4.72021"
                        z3="2.50447"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.46602"
                        y3="3.518721"
                        z3="2.747283"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.545916"
                        y3="4.431888"
                        z3="3.241819"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.926286"
                        y3="-0.411679"
                        z3="0.089458"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.7710"
                        y3="-3.167381"
                        z3="-0.63267"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.128431"
                        y3="-4.495067"
                        z3="0.732631"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.003514"
                        y3="-3.917424"
                        z3="-0.925879"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.338079"
                        y3="-3.386214"
                        z3="0.094251"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.859649"
                        y3="-1.843508"
                        z3="2.091016"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.241011"
                        y3="-1.199285"
                        z3="2.355419"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.582451"
                        y3="-2.892627"
                        z3="2.699158"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.500344"
                        y3="-1.722826"
                        z3="-2.002097"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.296741"
                        y3="-1.284289"
                        z3="-4.267634"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.645427"
                        y3="-1.455035"
                        z3="-4.867278"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.312115"
                        y3="0.142133"
                        z3="-4.599618"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.651715"
                        y3="-0.966399"
                        z3="-3.176593"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.04562"
                        y3="-0.30158"
                        z3="-1.596458"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.299508"
                        y3="0.654063"
                        z3="-3.049797"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.168579"
                        y3="-2.867586"
                        z3="1.003103"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.408768"
                        y3="-1.634256"
                        z3="2.015706"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.320956"
                        y3="0.664571"
                        z3="1.263611"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.4983"
                        y3="-2.417275"
                        z3="-1.462032"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.082431"
                        y3="-0.705549"
                        z3="-3.141915"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.805851"
                        y3="1.698101"
                        z3="-2.617251"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.294934"
                        y3="4.314368"
                        z3="0.706625"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.986093"
                        y3="2.193444"
                        z3="1.141256"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.681648"
                        y3="5.428768"
                        z3="2.881007"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.360576"
                        y3="3.291798"
                        z3="3.312179"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.716078"
                        y3="4.915699"
                        z3="4.194008"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <formula concise="C23H26O3">
                  <atomArray count="23 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.2442999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.2202,-2.6008,.596;-.9045,-.9729,1.6427;1.8829,2.6561,-.4358;-3.4612,-2.4543,.5928;-3.0642,-1.3882,-.3686;-2.0308,-2.4055,.0927;-4.2727,-3.6256,.0894;-3.7944,-2.0698,2.0137;-3.499,-1.3601,-1.7873;-.8885,-1.905,.8806;-2.7634,-.8916,-2.7976;-3.2893,-.8751,-4.201;-1.3743,-.3529,-2.6319;1.4668,-2.0337,1.0024;1.8896,-.9819,.0151;1.7286,.3665,.3059;2.377,-1.3664,-1.2305;2.0662,1.3229,-.6454;2.7009,-.4068,-2.1745;2.5512,.9411,-1.8873;2.1122,3.1918,.7988;1.183,4.0989,1.2858;3.2586,2.8966,1.5263;1.4075,4.7202,2.5045;3.466,3.5187,2.7473;2.5459,4.4319,3.2418;-2.9263,-.4117,.0895;-1.771,-3.1674,-.6327;-4.1284,-4.4951,.7326;-4.0035,-3.9174,-.9259;-5.3381,-3.3862,.0943;-4.8596,-1.8435,2.091;-3.241,-1.1993,2.3554;-3.5825,-2.8926,2.6992;-4.5003,-1.7228,-2.0021;-4.2967,-1.2843,-4.2676;-2.6454,-1.455,-4.8673;-3.3121,.1421,-4.5996;-.6517,-.9664,-3.1766;-1.0456,-.3016,-1.5965;-1.2995,.6541,-3.0498;2.1686,-2.8676,1.0031;1.4088,-1.6343,2.0157;1.321,.6646,1.2636;2.4983,-2.4173,-1.462;3.0824,-.7055,-3.1419;2.8059,1.6981,-2.6173;.2949,4.3144,.7066;3.9861,2.1934,1.1413;.6816,5.4288,2.881;4.3606,3.2918,3.3122;2.7161,4.9157,4.194;</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">1560</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">188</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1170</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2278.5694410140 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">6.801e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.130 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">1.565 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.736 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.22015249"
                                 y3="-2.60076855"
                                 z3="0.59602327">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.90451693"
                                 y3="-0.9729377"
                                 z3="1.64265318">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.88290992"
                                 y3="2.65606832"
                                 z3="-0.43581171">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.46115232"
                                 y3="-2.4543205"
                                 z3="0.59276531">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.06423674"
                                 y3="-1.38824954"
                                 z3="-0.36861753">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.0308077"
                                 y3="-2.40552183"
                                 z3="0.09273494">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.27267888"
                                 y3="-3.62558075"
                                 z3="0.08935078">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.79440278"
                                 y3="-2.06983227"
                                 z3="2.0137111">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.49896733"
                                 y3="-1.36012136"
                                 z3="-1.78734629">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.88848418"
                                 y3="-1.90495816"
                                 z3="0.88055727">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.76344622"
                                 y3="-0.89162195"
                                 z3="-2.79755059">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.28930469"
                                 y3="-0.87513611"
                                 z3="-4.20101976">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.37433628"
                                 y3="-0.35288841"
                                 z3="-2.63192892">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.46679773"
                                 y3="-2.0336656"
                                 z3="1.00244047">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.88959137"
                                 y3="-0.98188192"
                                 z3="0.01513846">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.72857589"
                                 y3="0.36648237"
                                 z3="0.30591684">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.37696156"
                                 y3="-1.36636605"
                                 z3="-1.23054682">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.06619295"
                                 y3="1.32290844"
                                 z3="-0.64541309">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.70087757"
                                 y3="-0.40677346"
                                 z3="-2.17448818">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.55116053"
                                 y3="0.94106175"
                                 z3="-1.88732061">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.11215936"
                                 y3="3.19184086"
                                 z3="0.79880212">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.18302344"
                                 y3="4.09889507"
                                 z3="1.28581979">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.25855358"
                                 y3="2.8965885"
                                 z3="1.52628923">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.40749194"
                                 y3="4.72020988"
                                 z3="2.50447047">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.46602022"
                                 y3="3.51872138"
                                 z3="2.7472827">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.54591624"
                                 y3="4.43188782"
                                 z3="3.24181884">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.92628573"
                                 y3="-0.41167898"
                                 z3="0.08945794">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.77100037"
                                 y3="-3.16738132"
                                 z3="-0.63267045">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.12843121"
                                 y3="-4.49506722"
                                 z3="0.73263088">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.00351375"
                                 y3="-3.91742401"
                                 z3="-0.9258791">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.33807864"
                                 y3="-3.38621355"
                                 z3="0.09425101">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.8596494"
                                 y3="-1.84350773"
                                 z3="2.09101599">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.24101114"
                                 y3="-1.19928481"
                                 z3="2.35541913">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.58245106"
                                 y3="-2.89262741"
                                 z3="2.69915816">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.50034395"
                                 y3="-1.72282634"
                                 z3="-2.00209721">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.29674132"
                                 y3="-1.28428943"
                                 z3="-4.26763368">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.64542683"
                                 y3="-1.45503477"
                                 z3="-4.86727779">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.31211545"
                                 y3="0.14213271"
                                 z3="-4.59961836">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.65171492"
                                 y3="-0.96639876"
                                 z3="-3.17659345">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.04561954"
                                 y3="-0.30158008"
                                 z3="-1.59645759">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.29950796"
                                 y3="0.65406305"
                                 z3="-3.04979684">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.16857884"
                                 y3="-2.86758565"
                                 z3="1.00310277">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.40876808"
                                 y3="-1.63425621"
                                 z3="2.01570608">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.32095612"
                                 y3="0.66457075"
                                 z3="1.26361127">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.49829988"
                                 y3="-2.41727459"
                                 z3="-1.46203229">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.08243098"
                                 y3="-0.70554859"
                                 z3="-3.14191484">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.80585071"
                                 y3="1.69810054"
                                 z3="-2.61725052">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.29493376"
                                 y3="4.31436768"
                                 z3="0.70662494">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.98609255"
                                 y3="2.19344405"
                                 z3="1.1412564">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.68164783"
                                 y3="5.42876829"
                                 z3="2.88100746">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.36057579"
                                 y3="3.29179824"
                                 z3="3.31217896">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.7160776"
                                 y3="4.9156993"
                                 z3="4.19400787">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                        </bondArray>
                        <formula concise="C23H26O3">
                           <atomArray count="23 26 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">324.2442999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.2202,-2.6008,.596;-.9045,-.9729,1.6427;1.8829,2.6561,-.4358;-3.4612,-2.4543,.5928;-3.0642,-1.3882,-.3686;-2.0308,-2.4055,.0927;-4.2727,-3.6256,.0894;-3.7944,-2.0698,2.0137;-3.499,-1.3601,-1.7873;-.8885,-1.905,.8806;-2.7634,-.8916,-2.7976;-3.2893,-.8751,-4.201;-1.3743,-.3529,-2.6319;1.4668,-2.0337,1.0024;1.8896,-.9819,.0151;1.7286,.3665,.3059;2.377,-1.3664,-1.2305;2.0662,1.3229,-.6454;2.7009,-.4068,-2.1745;2.5512,.9411,-1.8873;2.1122,3.1918,.7988;1.183,4.0989,1.2858;3.2586,2.8966,1.5263;1.4075,4.7202,2.5045;3.466,3.5187,2.7473;2.5459,4.4319,3.2418;-2.9263,-.4117,.0895;-1.771,-3.1674,-.6327;-4.1284,-4.4951,.7326;-4.0035,-3.9174,-.9259;-5.3381,-3.3862,.0943;-4.8596,-1.8435,2.091;-3.241,-1.1993,2.3554;-3.5825,-2.8926,2.6992;-4.5003,-1.7228,-2.0021;-4.2967,-1.2843,-4.2676;-2.6454,-1.455,-4.8673;-3.3121,.1421,-4.5996;-.6517,-.9664,-3.1766;-1.0456,-.3016,-1.5965;-1.2995,.6541,-3.0498;2.1686,-2.8676,1.0031;1.4088,-1.6343,2.0157;1.321,.6646,1.2636;2.4983,-2.4173,-1.462;3.0824,-.7055,-3.1419;2.8059,1.6981,-2.6173;.2949,4.3144,.7066;3.9861,2.1934,1.1413;.6816,5.4288,2.881;4.3606,3.2918,3.3122;2.7161,4.9157,4.194;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.220152"
                        y3="-2.600769"
                        z3="0.596023"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.904517"
                        y3="-0.972938"
                        z3="1.642653"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.88291"
                        y3="2.656068"
                        z3="-0.435812"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.461152"
                        y3="-2.454321"
                        z3="0.592765"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.064237"
                        y3="-1.38825"
                        z3="-0.368618"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.030808"
                        y3="-2.405522"
                        z3="0.092735"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.272679"
                        y3="-3.625581"
                        z3="0.089351"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.794403"
                        y3="-2.069832"
                        z3="2.013711"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.498967"
                        y3="-1.360121"
                        z3="-1.787346"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.888484"
                        y3="-1.904958"
                        z3="0.880557"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.763446"
                        y3="-0.891622"
                        z3="-2.797551"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.289305"
                        y3="-0.875136"
                        z3="-4.20102"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.374336"
                        y3="-0.352888"
                        z3="-2.631929"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.466798"
                        y3="-2.033666"
                        z3="1.00244"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.889591"
                        y3="-0.981882"
                        z3="0.015138"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.728576"
                        y3="0.366482"
                        z3="0.305917"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.376962"
                        y3="-1.366366"
                        z3="-1.230547"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.066193"
                        y3="1.322908"
                        z3="-0.645413"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.700878"
                        y3="-0.406773"
                        z3="-2.174488"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.551161"
                        y3="0.941062"
                        z3="-1.887321"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.112159"
                        y3="3.191841"
                        z3="0.798802"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.183023"
                        y3="4.098895"
                        z3="1.28582"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.258554"
                        y3="2.896589"
                        z3="1.526289"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.407492"
                        y3="4.72021"
                        z3="2.50447"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.46602"
                        y3="3.518721"
                        z3="2.747283"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.545916"
                        y3="4.431888"
                        z3="3.241819"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.926286"
                        y3="-0.411679"
                        z3="0.089458"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.7710"
                        y3="-3.167381"
                        z3="-0.63267"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.128431"
                        y3="-4.495067"
                        z3="0.732631"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.003514"
                        y3="-3.917424"
                        z3="-0.925879"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.338079"
                        y3="-3.386214"
                        z3="0.094251"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.859649"
                        y3="-1.843508"
                        z3="2.091016"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.241011"
                        y3="-1.199285"
                        z3="2.355419"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.582451"
                        y3="-2.892627"
                        z3="2.699158"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.500344"
                        y3="-1.722826"
                        z3="-2.002097"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.296741"
                        y3="-1.284289"
                        z3="-4.267634"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.645427"
                        y3="-1.455035"
                        z3="-4.867278"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.312115"
                        y3="0.142133"
                        z3="-4.599618"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.651715"
                        y3="-0.966399"
                        z3="-3.176593"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.04562"
                        y3="-0.30158"
                        z3="-1.596458"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.299508"
                        y3="0.654063"
                        z3="-3.049797"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.168579"
                        y3="-2.867586"
                        z3="1.003103"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.408768"
                        y3="-1.634256"
                        z3="2.015706"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.320956"
                        y3="0.664571"
                        z3="1.263611"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.4983"
                        y3="-2.417275"
                        z3="-1.462032"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.082431"
                        y3="-0.705549"
                        z3="-3.141915"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.805851"
                        y3="1.698101"
                        z3="-2.617251"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.294934"
                        y3="4.314368"
                        z3="0.706625"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.986093"
                        y3="2.193444"
                        z3="1.141256"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.681648"
                        y3="5.428768"
                        z3="2.881007"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.360576"
                        y3="3.291798"
                        z3="3.312179"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.716078"
                        y3="4.915699"
                        z3="4.194008"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <formula concise="C23H26O3">
                  <atomArray count="23 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.2442999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.2202,-2.6008,.596;-.9045,-.9729,1.6427;1.8829,2.6561,-.4358;-3.4612,-2.4543,.5928;-3.0642,-1.3882,-.3686;-2.0308,-2.4055,.0927;-4.2727,-3.6256,.0894;-3.7944,-2.0698,2.0137;-3.499,-1.3601,-1.7873;-.8885,-1.905,.8806;-2.7634,-.8916,-2.7976;-3.2893,-.8751,-4.201;-1.3743,-.3529,-2.6319;1.4668,-2.0337,1.0024;1.8896,-.9819,.0151;1.7286,.3665,.3059;2.377,-1.3664,-1.2305;2.0662,1.3229,-.6454;2.7009,-.4068,-2.1745;2.5512,.9411,-1.8873;2.1122,3.1918,.7988;1.183,4.0989,1.2858;3.2586,2.8966,1.5263;1.4075,4.7202,2.5045;3.466,3.5187,2.7473;2.5459,4.4319,3.2418;-2.9263,-.4117,.0895;-1.771,-3.1674,-.6327;-4.1284,-4.4951,.7326;-4.0035,-3.9174,-.9259;-5.3381,-3.3862,.0943;-4.8596,-1.8435,2.091;-3.241,-1.1993,2.3554;-3.5825,-2.8926,2.6992;-4.5003,-1.7228,-2.0021;-4.2967,-1.2843,-4.2676;-2.6454,-1.455,-4.8673;-3.3121,.1421,-4.5996;-.6517,-.9664,-3.1766;-1.0456,-.3016,-1.5965;-1.2995,.6541,-3.0498;2.1686,-2.8676,1.0031;1.4088,-1.6343,2.0157;1.321,.6646,1.2636;2.4983,-2.4173,-1.462;3.0824,-.7055,-3.1419;2.8059,1.6981,-2.6173;.2949,4.3144,.7066;3.9861,2.1934,1.1413;.6816,5.4288,2.881;4.3606,3.2918,3.3122;2.7161,4.9157,4.194;</scalar>
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            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2278.56944101</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3396.41544280</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6046.11416452</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2649.69872172</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2230.70374451</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1112.85774273</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00448239</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">93.999964969598</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">93.999964969598</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">187.999929939196</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-110.231138267641</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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16.9403 17.1189 17.3062 17.4720 17.5112 17.6144 17.6632 17.8735 17.9485 18.1408 18.2591 18.5481 18.6418 18.7916 18.8963 19.3126 19.4442 19.5673 19.7412 19.8083 19.9476 20.0296 20.0476 20.2015 20.2661 20.3981 20.4114 20.5933 20.8052 20.8578 20.9541 21.0144 21.1955 21.3604 21.4394 21.6361 21.8120 21.9634 22.0066 22.2414 22.3527 22.5786 22.6861 22.8862 22.9584 23.0435 23.1646 23.2953 23.5077 23.6694 23.7653 23.8007 23.9481 24.1207 24.2337 24.4636 24.5747 24.7248 24.8717 25.1982 25.3735 25.4632 25.5151 25.6466 25.8329 26.0427 26.0901 26.1813 26.3424 26.5002 26.6507 26.8248 27.2016 27.2738 27.3788 27.6423 27.7330 27.8621 28.0049 28.0498 28.1598 28.3354 28.4521 28.5383 28.6316 28.7640 28.8507 28.9622 29.1462 29.2289 29.3984 29.4603 29.6130 29.6470 29.7316 29.7736 30.0229 30.1290 30.2382 30.4464 30.6123 30.6493 30.6943 30.7639 30.9729 31.2031 31.3158 31.3777 31.4623 31.5841 31.7284 31.8333 31.8975 32.0879 32.1611 32.2227 32.4537 32.6668 32.7784 32.9285 32.9894 33.0743 33.2068 33.2830 33.4479 33.5739 33.7453 33.8668 34.0022 34.1565 34.2852 34.4035 34.6178 34.7102 34.9604 35.1136 35.1228 35.4704 35.5145 35.6060 35.7925 35.9784 36.0238 36.0695 36.3385 36.4455 36.5903 36.6234 36.7667 37.0538 37.1230 37.2430 37.4794 37.5898 37.7215 37.7598 37.9570 38.0445 38.2213 38.2589 38.3429 38.4714 38.5655 38.6524 38.7150 38.8798 39.0259 39.0954 39.2314 39.3378 39.4910 39.6114 39.6330 39.8857 40.0026 40.2326 40.2608 40.3686 40.5163 40.6984 40.7814 40.8193 40.9068 41.1936 41.3721 41.4790 41.5884 41.7630 41.9278 41.9994 42.1799 42.2995 42.5503 42.6467 42.7385 42.8737 43.0040 43.0761 43.1007 43.1679 43.3802 43.4122 43.4936 43.7023 43.7994 43.8276 43.9296 44.1282 44.3811 44.4520 44.4955 44.6074 44.7096 44.9113 44.9424 45.2307 45.2792 45.4397 45.5166 45.6989 45.8473 45.9722 46.0455 46.2038 46.2607 46.3246 46.4608 46.8255 46.8556 47.0735 47.1444 47.3243 47.3947 47.6192 47.6750 47.8245 48.0334 48.1298 48.3135 48.3987 48.7103 48.7508 48.8092 49.0479 49.1896 49.2373 49.6437 49.8892 50.0452 50.1845 50.2630 50.6681 50.8703 51.0875 51.3295 51.3951 51.6416 51.9898 52.0193 52.2259 52.5116 52.7136 52.8147 53.0446 53.4675 53.7132 54.1373 54.5929 54.6987 54.8311 54.9446 55.1785 55.2607 55.4011 55.7707 55.8344 56.2820 56.4414 56.5761 56.7468 57.1008 57.1902 57.3825 57.5216 57.8844 57.9909 58.2442 58.5189 58.6071 59.2615 59.4112 59.6119 59.7835 59.9965 60.0142 60.4353 60.5967 60.7170 60.8660 61.2963 61.8964 62.1691 62.2341 62.3063 62.7782 62.8320 63.1281 63.6492 63.8467 63.9429 64.0937 64.4148 64.5547 64.6780 65.0397 65.3657 65.6127 65.6594 65.9119 66.3034 66.4199 66.5070 66.9063 67.3834 67.4560 67.5808 67.7535 67.8338 68.2504 68.3714 68.7075 68.8856 69.1104 69.4502 69.7040 69.9861 70.1654 70.4862 70.8982 71.0003 71.2703 71.5383 71.8334 71.9987 72.3041 72.4266 72.7150 72.9036 73.0033 73.4417 73.6837 73.9309 74.2753 74.3742 74.4214 74.4678 74.5746 75.0054 75.1820 75.3439 75.4901 75.7472 75.9582 76.1150 76.1619 76.3546 76.4913 76.7356 76.9630 76.9954 77.0496 77.2838 77.4242 77.7029 77.7488 78.0373 78.1219 78.4773 78.5598 78.6703 78.8254 78.9028 79.0790 79.1940 79.3236 79.3943 79.4632 79.5513 79.6576 79.7205 79.8169 79.8941 80.1832 80.3269 80.4888 80.7709 80.8611 80.9946 81.1206 81.2581 81.3172 81.6227 81.7496 81.7886 81.9290 82.0055 82.1745 82.3062 82.4260 82.4925 82.5428 82.6404 82.8585 82.9826 83.1968 83.2291 83.2983 83.4654 83.5109 83.8422 83.8978 83.9418 84.0897 84.4224 84.5743 84.6836 84.7317 84.7777 84.9511 85.1164 85.2410 85.3811 85.4129 85.4466 85.5512 85.6099 85.8829 85.9134 86.0888 86.2301 86.2564 86.2881 86.4063 86.5543 86.6632 86.8687 86.8922 86.9383 87.1566 87.1833 87.3071 87.5026 87.5679 87.9643 88.0197 88.0952 88.1614 88.3859 88.6362 88.6947 88.7759 88.9034 89.0632 89.1233 89.2385 89.3428 89.4975 89.5282 89.5917 89.7589 89.8518 89.8801 89.9951 90.1044 90.3245 90.4924 90.5848 90.9794 91.3227 91.5001 91.5388 91.6482 91.7156 91.8798 92.0361 92.0985 92.2585 92.3034 92.4235 92.5554 92.6590 92.7355 92.8359 92.9886 93.1193 93.1974 93.2868 93.3428 93.5487 93.5802 93.7764 93.8087 93.9009 94.0941 94.2723 94.3800 94.4697 94.6107 94.7079 94.8426 94.8873 95.1234 95.2642 95.3155 95.5170 95.7479 95.7985 95.8671 96.0078 96.1594 96.2447 96.4675 96.5937 96.8186 97.0019 97.0549 97.1163 97.1460 97.2433 97.4336 97.5171 97.7058 97.8625 97.9669 98.2354 98.2999 98.3323 98.5453 98.6019 98.7626 98.7889 98.8725 98.9936 99.0326 99.1765 99.2844 99.6248 99.7654 99.9384 99.9958 100.0948 100.2577 100.4541 100.6517 100.7307 100.8939 101.0958 101.2104 101.4506 101.4617 101.8330 101.9768 102.1504 102.2749 102.3308 102.5760 102.6422 102.7411 102.8529 102.9141 103.3367 103.5207 103.8713 104.0497 104.1794 104.3579 104.4803 104.7357 104.8135 104.9553 105.1591 105.2953 105.3189 105.4441 105.5606 105.7187 105.7833 105.9363 106.0758 106.1163 106.3680 106.4190 106.6605 106.6784 106.8322 106.8871 106.9684 107.1488 107.2205 107.4107 107.4610 107.7534 107.9724 108.1743 108.3674 108.4225 108.5491 108.7639 108.8225 109.1000 109.2345 109.3249 109.3776 109.4531 109.4672 109.6748 109.9500 110.0856 110.1776 110.3070 110.5313 110.7277 110.8973 111.0216 111.1813 111.2467 111.4219 111.7794 111.9300 111.9962 112.0577 112.3193 112.4696 112.5644 112.7405 112.9278 112.9671 113.2441 113.3813 113.4936 113.7562 113.9203 114.0631 114.2485 114.3323 114.4294 114.6174 114.7738 114.9534 115.1631 115.2622 115.4058 115.5395 115.7076 115.7926 115.9107 116.0212 116.2088 116.2968 116.3721 116.5184 116.5947 116.7538 116.8577 117.0888 117.1944 117.2938 117.4165 117.4987 117.6386 117.7945 117.8322 117.9143 118.2228 118.2654 118.3436 118.4113 118.5346 118.6069 118.7536 118.8685 119.0405 119.1056 119.1929 119.2654 119.6597 119.7974 119.9642 120.0913 120.1210 120.2225 120.3671 120.4905 120.7023 120.7866 120.9349 121.1890 121.3533 121.4208 121.6265 122.0627 122.3267 122.4678 122.6064 122.8711 123.0431 123.2073 123.4092 123.5996 123.6969 124.1483 124.6308 124.7792 125.0673 125.3740 125.5253 125.6174 125.8664 125.9978 126.4041 126.4915 126.7621 127.0278 127.8566 128.0414 128.1517 128.5661 128.6602 129.0546 129.0874 129.1588 129.2053 129.2547 129.4569 129.8592 130.0381 130.0813 130.2254 130.3839 130.5139 130.5732 130.8121 131.0122 131.1919 131.3110 131.4736 131.6304 131.7529 131.9141 132.0341 132.1346 132.2972 132.6391 132.8524 132.9882 133.1358 133.3469 133.8082 133.8917 133.9954 134.7661 135.0082 135.0368 135.2106 135.2417 135.4728 135.6328 135.9840 136.0885 136.6095 136.7882 137.0199 137.4550 137.7480 138.0035 138.0775 138.4005 138.5827 138.6359 139.1613 139.3178 139.9374 140.0947 140.3478 140.4122 141.1012 141.2253 141.3391 141.3943 141.6747 142.2149 142.7274 143.1134 143.1430 143.5744 144.1220 144.2234 144.2400 144.4007 144.4296 144.5923 145.0595 145.1257 145.2976 145.4758 145.6905 145.7504 146.0156 146.1800 146.3139 146.4565 146.7264 146.9139 147.3275 147.5040 147.7031 147.9448 148.0264 148.1748 148.2581 148.3826 148.6292 148.8418 148.9010 149.5240 149.6451 149.7939 149.9755 150.0989 150.2310 150.3576 150.5570 150.8467 151.0401 151.2476 151.5130 151.7472 152.2271 152.4124 152.7098 152.9689 153.0447 153.2453 153.7335 153.8738 154.4610 154.6345 154.9498 155.0836 155.2915 155.9262 156.1501 156.1814 156.7279 156.8692 157.1397 157.4240 157.6569 157.7353 158.1500 158.4228 158.8998 159.3128 159.3371 159.6325 159.7687 160.3276 160.4285 160.8412 161.2066 161.5655 162.5307 163.1849 163.6267 164.3684 164.7196 166.1953 167.6956 169.2568 169.8663 172.1728 172.5075 173.0709 173.1812 174.8359 176.7671 177.7280 179.6850 180.2158 181.0068 182.4856 185.4007 186.6791 186.8409 187.5179 189.7630 190.0431 192.2171 192.7622 194.2611 196.0845 196.8825 199.6034 202.4366 204.9971 206.6189 207.0532 618.4435 621.0658 621.9060 625.8487 631.1950 631.8925 632.2243 634.2213 634.4955 635.3285 635.8353 636.8868 636.9570 639.4543 639.9794 642.5961 643.5578 645.0588 647.9513 650.7945 651.7648 657.4561 658.3005 1201.8797 1210.4170 1215.2380</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="52">-0.262490 -0.395967 -0.301084 0.151064 -0.035095 -0.096909 -0.275544 -0.258259 -0.244065 0.324528 0.010255 -0.213386 -0.208697 0.051996 -0.028432 -0.095481 -0.184175 0.202272 -0.102027 -0.203576 0.232190 -0.199050 -0.151101 -0.093083 -0.117631 -0.140748 0.105665 0.082027 0.091016 0.083257 0.090797 0.080865 0.102292 0.083608 0.092623 0.078376 0.084247 0.086671 0.085237 0.065563 0.089342 0.108585 0.106772 0.132800 0.109245 0.124161 0.125094 0.123270 0.129036 0.124250 0.125158 0.124539</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="52">8.2625 8.3960 8.3011 5.8489 6.0351 6.0969 6.2755 6.2583 6.2441 5.6755 5.9897 6.2134 6.2087 5.9480 6.0284 6.0955 6.1842 5.7977 6.1020 6.2036 5.7678 6.1990 6.1511 6.0931 6.1176 6.1407 0.8943 0.9180 0.9090 0.9167 0.9092 0.9191 0.8977 0.9164 0.9074 0.9216 0.9158 0.9133 0.9148 0.9344 0.9107 0.8914 0.8932 0.8672 0.8908 0.8758 0.8749 0.8767 0.8710 0.8757 0.8748 0.8755</array>
                     <array dataType="xsd:double" dictRef="o:za" size="52">8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="52">-0.2625 -0.3960 -0.3011 0.1511 -0.0351 -0.0969 -0.2755 -0.2583 -0.2441 0.3245 0.0103 -0.2134 -0.2087 0.0520 -0.0284 -0.0955 -0.1842 0.2023 -0.1020 -0.2036 0.2322 -0.1990 -0.1511 -0.0931 -0.1176 -0.1407 0.1057 0.0820 0.0910 0.0833 0.0908 0.0809 0.1023 0.0836 0.0926 0.0784 0.0842 0.0867 0.0852 0.0656 0.0893 0.1086 0.1068 0.1328 0.1092 0.1242 0.1251 0.1233 0.1290 0.1243 0.1252 0.1245</array>
                     <array dataType="xsd:double" dictRef="o:va" size="52">2.1180 2.0942 2.1022 3.7150 3.8387 3.8172 3.9117 3.8958 3.8958 4.2147 3.7565 3.9394 3.9459 3.8644 3.6983 3.8247 3.9893 3.8620 3.9265 4.0195 3.8294 4.0412 3.9454 3.9372 3.9495 3.9593 1.0269 1.0341 1.0065 1.0048 1.0009 1.0018 1.0225 1.0024 1.0103 1.0096 0.9987 0.9990 1.0023 1.0189 1.0028 0.9935 1.0139 1.0253 1.0122 0.9994 1.0128 1.0143 1.0054 0.9992 1.0002 1.0004</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="52">2.1180 2.0942 2.1022 3.7150 3.8387 3.8172 3.9117 3.8958 3.8958 4.2147 3.7565 3.9394 3.9459 3.8644 3.6983 3.8247 3.9893 3.8620 3.9265 4.0195 3.8294 4.0412 3.9454 3.9372 3.9495 3.9593 1.0269 1.0341 1.0065 1.0048 1.0009 1.0018 1.0225 1.0024 1.0103 1.0096 0.9987 0.9990 1.0023 1.0189 1.0028 0.9935 1.0139 1.0253 1.0122 0.9994 1.0128 1.0143 1.0054 0.9992 1.0002 1.0004</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="52">-0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="54">1.1614 0.8894 1.9312 0.9767 0.9484 0.9590 0.8759 0.9215 0.9487 0.8851 0.9606 1.0103 1.0181 1.0245 0.9924 0.9948 0.9974 0.9905 0.9856 0.9933 1.8633 0.9984 0.9616 0.9778 0.9971 0.9834 0.9857 0.9803 0.9919 0.9863 0.9176 0.9925 1.0207 1.3510 1.4078 1.3805 0.9529 1.4507 0.9829 1.4287 1.4277 0.9843 0.9757 1.4250 1.3733 1.4414 0.9704 1.4354 0.9635 1.4274 0.9741 1.4328 0.9727 0.9767</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="54">0 9 0 13 1 9 2 17 2 20 3 4 3 5 3 6 3 7 4 5 4 8 4 26 5 9 5 27 6 28 6 29 6 30 7 31 7 32 7 33 8 10 8 34 10 11 10 12 11 35 11 36 11 37 12 38 12 39 12 40 13 14 13 41 13 42 14 15 14 16 15 17 15 43 16 18 16 44 17 19 18 19 18 45 19 46 20 21 20 22 21 23 21 47 22 24 22 48 23 25 23 49 24 25 24 50 25 51</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.026044906</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1117.872046691765</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-20.91817 21.12238 0.20421 -11.67728 11.27206 -0.40522 -8.19401 7.86237 -0.33164</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.56204</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.42858</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
