<?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="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">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 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="51">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 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="2.205457"
                        y3="2.058921"
                        z3="-0.00724"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.581519"
                        y3="0.325892"
                        z3="1.259615"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.785452"
                        y3="2.490587"
                        z3="-1.839519"/>
                  <atom elementType="C"
                        id="a4"
                        x3="4.318369"
                        y3="-0.935405"
                        z3="0.515484"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.43273"
                        y3="-1.276373"
                        z3="-0.633542"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.523613"
                        y3="0.170544"
                        z3="-0.146022"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.986898"
                        y3="-1.413589"
                        z3="1.907749"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.805601"
                        y3="-0.894395"
                        z3="0.247609"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.197254"
                        y3="-2.081394"
                        z3="-0.473027"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.341511"
                        y3="0.813159"
                        z3="0.465714"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.092501"
                        y3="-1.939842"
                        z3="-1.20435"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.114182"
                        y3="-2.792312"
                        z3="-0.962055"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.935879"
                        y3="-0.906963"
                        z3="-2.277422"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.067881"
                        y3="2.806702"
                        z3="0.425292"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.173769"
                        y3="2.446318"
                        z3="-0.314178"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.135562"
                        y3="1.430035"
                        z3="-0.006089"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.629329"
                        y3="3.04638"
                        z3="-1.438854"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.092028"
                        y3="1.507521"
                        z3="-0.961619"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.348279"
                        y3="0.751234"
                        z3="-1.223634"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.745944"
                        y3="-0.117254"
                        z3="-0.061037"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.710363"
                        y3="-1.502223"
                        z3="-0.156876"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.160656"
                        y3="0.458449"
                        z3="1.137244"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.074548"
                        y3="-2.299904"
                        z3="0.919705"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.527419"
                        y3="-0.333078"
                        z3="2.212751"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.48393"
                        y3="-1.717026"
                        z3="2.107768"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.945639"
                        y3="-1.42319"
                        z3="-1.581368"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.094051"
                        y3="0.837108"
                        z3="-0.782644"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.921122"
                        y3="-1.467942"
                        z3="2.105907"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.415557"
                        y3="-2.405733"
                        z3="2.064369"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.426413"
                        y3="-0.746889"
                        z3="2.651689"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.241351"
                        y3="-1.890341"
                        z3="0.347719"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.031115"
                        y3="-0.536503"
                        z3="-0.757974"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.312987"
                        y3="-0.236277"
                        z3="0.955212"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.210851"
                        y3="-2.845763"
                        z3="0.297212"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.445543"
                        y3="-3.285581"
                        z3="-1.879573"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.947921"
                        y3="-2.178826"
                        z3="-0.610648"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.069932"
                        y3="-3.561379"
                        z3="-0.21306"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.831796"
                        y3="-0.309241"
                        z3="-2.431649"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.12081"
                        y3="-0.222425"
                        z3="-2.02854"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.676768"
                        y3="-1.374584"
                        z3="-3.230735"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.333788"
                        y3="3.845084"
                        z3="0.228126"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.922706"
                        y3="2.695234"
                        z3="1.501013"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.103768"
                        y3="0.739571"
                        z3="0.820016"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.248544"
                        y3="3.860551"
                        z3="-2.035075"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.23218"
                        y3="0.136017"
                        z3="-2.121942"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.152871"
                        y3="1.458941"
                        z3="-1.449843"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.394654"
                        y3="-1.966049"
                        z3="-1.084055"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.191061"
                        y3="1.537774"
                        z3="1.228179"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.038048"
                        y3="-3.377353"
                        z3="0.826441"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.849212"
                        y3="0.130549"
                        z3="3.136222"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.770716"
                        y3="-2.335397"
                        z3="2.948047"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:2.2055,2.0589,-.0072;1.5815,.3259,1.2596;-1.7855,2.4906,-1.8395;4.3184,-.9354,.5155;3.4327,-1.2764,-.6335;3.5236,.1705,-.146;3.9869,-1.4136,1.9077;5.8056,-.8944,.2476;2.1973,-2.0814,-.473;2.3415,.8132,.4657;1.0925,-1.9398,-1.2044;-.1142,-2.7923,-.9621;.9359,-.907,-2.2774;1.0679,2.8067,.4253;-.1738,2.4463,-.3142;-1.1356,1.43,-.0061;-.6293,3.0464,-1.4389;-2.092,1.5075,-.9616;-3.3483,.7512,-1.2236;-3.7459,-.1173,-.061;-3.7104,-1.5022,-.1569;-4.1607,.4584,1.1372;-4.0745,-2.2999,.9197;-4.5274,-.3331,2.2128;-4.4839,-1.717,2.1078;3.9456,-1.4232,-1.5814;4.0941,.8371,-.7826;2.9211,-1.4679,2.1059;4.4156,-2.4057,2.0644;4.4264,-.7469,2.6517;6.2414,-1.8903,.3477;6.0311,-.5365,-.758;6.313,-.2363,.9552;2.2109,-2.8458,.2972;-.4455,-3.2856,-1.8796;-.9479,-2.1788,-.6106;.0699,-3.5614,-.2131;1.8318,-.3092,-2.4316;.1208,-.2224,-2.0285;.6768,-1.3746,-3.2307;1.3338,3.8451,.2281;.9227,2.6952,1.501;-1.1038,.7396,.82;-.2485,3.8606,-2.0351;-3.2322,.136,-2.1219;-4.1529,1.4589,-1.4498;-3.3947,-1.966,-1.0841;-4.1911,1.5378,1.2282;-4.038,-3.3774,.8264;-4.8492,.1305,3.1362;-4.7707,-2.3354,2.948;</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">1511</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">182</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1139</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2209.1975432943 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7.260e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.380 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.218 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.605 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="2.20545683"
                                 y3="2.05892128"
                                 z3="-0.00724049">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.58151882"
                                 y3="0.32589184"
                                 z3="1.25961466">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.78545186"
                                 y3="2.49058731"
                                 z3="-1.83951913">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.31836915"
                                 y3="-0.93540456"
                                 z3="0.51548431">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.43272997"
                                 y3="-1.27637294"
                                 z3="-0.63354156">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.52361345"
                                 y3="0.17054357"
                                 z3="-0.14602211">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.98689833"
                                 y3="-1.41358935"
                                 z3="1.90774937">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.80560078"
                                 y3="-0.89439536"
                                 z3="0.24760906">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.19725424"
                                 y3="-2.08139374"
                                 z3="-0.47302663">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.34151119"
                                 y3="0.81315918"
                                 z3="0.46571391">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.09250116"
                                 y3="-1.93984248"
                                 z3="-1.20434996">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.11418212"
                                 y3="-2.7923124"
                                 z3="-0.96205532">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.93587943"
                                 y3="-0.90696276"
                                 z3="-2.27742235">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.06788083"
                                 y3="2.80670232"
                                 z3="0.42529164">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.17376907"
                                 y3="2.44631808"
                                 z3="-0.31417817">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.13556182"
                                 y3="1.43003497"
                                 z3="-0.0060894">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.62932856"
                                 y3="3.04637968"
                                 z3="-1.43885365">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.0920285"
                                 y3="1.5075206"
                                 z3="-0.96161877">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.34827858"
                                 y3="0.75123394"
                                 z3="-1.22363393">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.74594361"
                                 y3="-0.11725428"
                                 z3="-0.06103677">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.71036263"
                                 y3="-1.50222301"
                                 z3="-0.15687603">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.16065563"
                                 y3="0.45844856"
                                 z3="1.13724429">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.07454808"
                                 y3="-2.29990415"
                                 z3="0.91970453">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.52741857"
                                 y3="-0.33307803"
                                 z3="2.21275061">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.48393047"
                                 y3="-1.71702639"
                                 z3="2.10776755">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.94563891"
                                 y3="-1.42319028"
                                 z3="-1.58136778">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.09405087"
                                 y3="0.83710803"
                                 z3="-0.78264426">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.92112203"
                                 y3="-1.46794234"
                                 z3="2.10590651">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.41555727"
                                 y3="-2.40573323"
                                 z3="2.06436898">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.42641251"
                                 y3="-0.74688894"
                                 z3="2.65168926">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.24135092"
                                 y3="-1.89034089"
                                 z3="0.34771889">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.03111501"
                                 y3="-0.53650325"
                                 z3="-0.7579742">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.31298734"
                                 y3="-0.23627731"
                                 z3="0.95521246">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.21085095"
                                 y3="-2.84576339"
                                 z3="0.29721204">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.44554284"
                                 y3="-3.2855813"
                                 z3="-1.87957317">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.94792131"
                                 y3="-2.17882591"
                                 z3="-0.61064816">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.06993164"
                                 y3="-3.5613793"
                                 z3="-0.21305985">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.83179607"
                                 y3="-0.30924094"
                                 z3="-2.43164937">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.12081014"
                                 y3="-0.22242465"
                                 z3="-2.02854006">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.67676834"
                                 y3="-1.3745836"
                                 z3="-3.23073455">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.33378791"
                                 y3="3.845084"
                                 z3="0.22812563">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.92270565"
                                 y3="2.69523415"
                                 z3="1.50101302">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.10376777"
                                 y3="0.73957115"
                                 z3="0.82001572">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.24854413"
                                 y3="3.86055069"
                                 z3="-2.03507492">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.2321796"
                                 y3="0.13601748"
                                 z3="-2.12194217">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.15287072"
                                 y3="1.45894113"
                                 z3="-1.44984287">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.39465352"
                                 y3="-1.96604896"
                                 z3="-1.08405486">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.19106078"
                                 y3="1.53777449"
                                 z3="1.22817946">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.03804766"
                                 y3="-3.37735268"
                                 z3="0.82644146">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.84921178"
                                 y3="0.13054882"
                                 z3="3.13622178">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.77071647"
                                 y3="-2.33539727"
                                 z3="2.94804708">
                              <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 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                        </bondArray>
                        <formula concise="C22H26O3">
                           <atomArray count="22 26 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2335999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:2.2055,2.0589,-.0072;1.5815,.3259,1.2596;-1.7855,2.4906,-1.8395;4.3184,-.9354,.5155;3.4327,-1.2764,-.6335;3.5236,.1705,-.146;3.9869,-1.4136,1.9077;5.8056,-.8944,.2476;2.1973,-2.0814,-.473;2.3415,.8132,.4657;1.0925,-1.9398,-1.2043;-.1142,-2.7923,-.9621;.9359,-.907,-2.2774;1.0679,2.8067,.4253;-.1738,2.4463,-.3142;-1.1356,1.43,-.0061;-.6293,3.0464,-1.4389;-2.092,1.5075,-.9616;-3.3483,.7512,-1.2236;-3.7459,-.1173,-.061;-3.7104,-1.5022,-.1569;-4.1607,.4584,1.1372;-4.0745,-2.2999,.9197;-4.5274,-.3331,2.2128;-4.4839,-1.717,2.1078;3.9456,-1.4232,-1.5814;4.0941,.8371,-.7826;2.9211,-1.4679,2.1059;4.4156,-2.4057,2.0644;4.4264,-.7469,2.6517;6.2414,-1.8903,.3477;6.0311,-.5365,-.758;6.313,-.2363,.9552;2.2109,-2.8458,.2972;-.4455,-3.2856,-1.8796;-.9479,-2.1788,-.6106;.0699,-3.5614,-.2131;1.8318,-.3092,-2.4316;.1208,-.2224,-2.0285;.6768,-1.3746,-3.2307;1.3338,3.8451,.2281;.9227,2.6952,1.501;-1.1038,.7396,.82;-.2485,3.8606,-2.0351;-3.2322,.136,-2.1219;-4.1529,1.4589,-1.4498;-3.3947,-1.966,-1.0841;-4.1911,1.5378,1.2282;-4.038,-3.3774,.8264;-4.8492,.1305,3.1362;-4.7707,-2.3354,2.948;</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="2.205457"
                        y3="2.058921"
                        z3="-0.00724"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.581519"
                        y3="0.325892"
                        z3="1.259615"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.785452"
                        y3="2.490587"
                        z3="-1.839519"/>
                  <atom elementType="C"
                        id="a4"
                        x3="4.318369"
                        y3="-0.935405"
                        z3="0.515484"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.43273"
                        y3="-1.276373"
                        z3="-0.633542"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.523613"
                        y3="0.170544"
                        z3="-0.146022"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.986898"
                        y3="-1.413589"
                        z3="1.907749"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.805601"
                        y3="-0.894395"
                        z3="0.247609"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.197254"
                        y3="-2.081394"
                        z3="-0.473027"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.341511"
                        y3="0.813159"
                        z3="0.465714"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.092501"
                        y3="-1.939842"
                        z3="-1.20435"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.114182"
                        y3="-2.792312"
                        z3="-0.962055"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.935879"
                        y3="-0.906963"
                        z3="-2.277422"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.067881"
                        y3="2.806702"
                        z3="0.425292"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.173769"
                        y3="2.446318"
                        z3="-0.314178"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.135562"
                        y3="1.430035"
                        z3="-0.006089"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.629329"
                        y3="3.04638"
                        z3="-1.438854"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.092028"
                        y3="1.507521"
                        z3="-0.961619"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.348279"
                        y3="0.751234"
                        z3="-1.223634"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.745944"
                        y3="-0.117254"
                        z3="-0.061037"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.710363"
                        y3="-1.502223"
                        z3="-0.156876"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.160656"
                        y3="0.458449"
                        z3="1.137244"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.074548"
                        y3="-2.299904"
                        z3="0.919705"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.527419"
                        y3="-0.333078"
                        z3="2.212751"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.48393"
                        y3="-1.717026"
                        z3="2.107768"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.945639"
                        y3="-1.42319"
                        z3="-1.581368"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.094051"
                        y3="0.837108"
                        z3="-0.782644"/>
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                        id="a28"
                        x3="2.921122"
                        y3="-1.467942"
                        z3="2.105907"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.415557"
                        y3="-2.405733"
                        z3="2.064369"/>
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                        id="a30"
                        x3="4.426413"
                        y3="-0.746889"
                        z3="2.651689"/>
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                        id="a31"
                        x3="6.241351"
                        y3="-1.890341"
                        z3="0.347719"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.031115"
                        y3="-0.536503"
                        z3="-0.757974"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.312987"
                        y3="-0.236277"
                        z3="0.955212"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.210851"
                        y3="-2.845763"
                        z3="0.297212"/>
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                        id="a35"
                        x3="-0.445543"
                        y3="-3.285581"
                        z3="-1.879573"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.947921"
                        y3="-2.178826"
                        z3="-0.610648"/>
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                        id="a37"
                        x3="0.069932"
                        y3="-3.561379"
                        z3="-0.21306"/>
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                        id="a38"
                        x3="1.831796"
                        y3="-0.309241"
                        z3="-2.431649"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.12081"
                        y3="-0.222425"
                        z3="-2.02854"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.676768"
                        y3="-1.374584"
                        z3="-3.230735"/>
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                        id="a41"
                        x3="1.333788"
                        y3="3.845084"
                        z3="0.228126"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.922706"
                        y3="2.695234"
                        z3="1.501013"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.103768"
                        y3="0.739571"
                        z3="0.820016"/>
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                        id="a44"
                        x3="-0.248544"
                        y3="3.860551"
                        z3="-2.035075"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.23218"
                        y3="0.136017"
                        z3="-2.121942"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.152871"
                        y3="1.458941"
                        z3="-1.449843"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.394654"
                        y3="-1.966049"
                        z3="-1.084055"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.191061"
                        y3="1.537774"
                        z3="1.228179"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.038048"
                        y3="-3.377353"
                        z3="0.826441"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.849212"
                        y3="0.130549"
                        z3="3.136222"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.770716"
                        y3="-2.335397"
                        z3="2.948047"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
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               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1079.72851273</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2209.19754329</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3288.92605603</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5857.05674626</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2568.13069024</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2154.64007612</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1074.91156339</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00448125</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">91.000197443460</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">91.000197443460</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">182.000394886921</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.469496726796</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
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18.2965 18.3851 18.4740 18.7150 18.7942 18.8305 19.0760 19.2885 19.4381 19.5463 19.6646 19.8026 19.9371 20.1593 20.3222 20.3603 20.4199 20.7524 20.8733 20.9282 21.0034 21.2660 21.4226 21.4547 21.5246 21.6148 21.8144 21.9445 21.9736 22.2088 22.4075 22.6229 22.7140 22.8348 22.9160 23.0464 23.3050 23.4544 23.5889 23.6330 23.7341 23.8086 24.1084 24.3343 24.4938 24.5050 24.6754 24.7708 24.9411 25.1781 25.3461 25.5353 25.6467 25.6835 25.9241 25.9731 26.3489 26.4808 26.5064 26.6111 27.0125 27.0658 27.2513 27.4983 27.6063 27.8427 27.9182 27.9666 28.2011 28.2951 28.3454 28.4762 28.6059 28.7754 28.8852 29.0465 29.1277 29.1974 29.3387 29.3618 29.4598 29.5815 29.7056 29.8803 30.0512 30.1395 30.2261 30.3644 30.4150 30.5042 30.6918 30.8002 30.9877 31.0467 31.2611 31.3693 31.4719 31.5369 31.8648 31.9498 32.0408 32.1450 32.2605 32.4764 32.5021 32.6775 32.8969 32.9558 33.0410 33.1165 33.2910 33.4101 33.5556 33.7702 33.8014 33.9399 34.1006 34.2417 34.4599 34.5756 34.8580 34.9940 35.0377 35.2298 35.3187 35.3995 35.5485 35.7673 35.9457 36.0410 36.0884 36.3415 36.3562 36.5341 36.6846 36.7914 36.8361 37.1637 37.2211 37.2401 37.4297 37.4954 37.5263 37.7048 37.9583 37.9907 38.2408 38.3124 38.5104 38.5337 38.7033 38.9924 39.0849 39.2057 39.2104 39.3662 39.5433 39.6801 39.7773 39.8506 39.9815 40.1426 40.2030 40.4057 40.5154 40.6554 40.8615 40.8966 40.9405 41.3195 41.3456 41.4202 41.7327 41.8391 41.8929 42.0176 42.0317 42.2524 42.5484 42.7662 42.8946 42.8994 43.0635 43.1215 43.2669 43.3286 43.4277 43.5688 43.6877 43.8690 44.0875 44.1180 44.2000 44.2383 44.4644 44.6546 44.7150 44.9338 45.0498 45.1513 45.2864 45.4703 45.5423 45.6472 45.8416 45.9732 46.0894 46.2250 46.3632 46.4670 46.6543 46.8479 47.0008 47.2218 47.3941 47.5161 47.8305 47.9046 47.9547 48.1014 48.2536 48.3503 48.5948 48.7108 49.0713 49.1616 49.2727 49.3850 49.5744 49.6846 49.9502 50.0236 50.1296 50.4046 50.6116 50.8384 51.0925 51.1924 51.6707 51.7150 51.8448 52.1465 52.2314 52.5986 52.9543 53.1332 53.1918 53.4318 53.5531 53.8582 54.0678 54.3590 54.5645 54.8458 55.2049 55.4331 55.6656 55.8049 56.2652 56.4840 56.6578 56.8685 57.0043 57.1743 57.4345 57.4740 57.6876 57.8490 58.1968 58.2357 58.5079 58.8437 59.1619 59.3256 59.5355 59.6556 59.7826 60.2401 60.5117 60.5549 60.9921 61.4886 61.6776 61.9401 62.0844 62.2238 62.5788 62.9034 63.0253 63.1321 63.2735 63.8437 64.0367 64.0606 64.1866 64.7314 64.9084 65.0836 65.1657 65.5376 65.8532 66.0299 66.2376 66.4457 66.7971 67.2866 67.5009 67.6678 67.8001 68.2289 68.4116 68.9677 69.0723 69.4962 69.6647 69.8454 70.4289 70.5698 70.6757 70.9577 71.1104 71.2625 71.6996 71.7948 72.0115 72.1733 72.3191 72.6148 72.9777 73.0316 73.2838 73.5183 73.6838 73.9629 74.0458 74.3867 74.4055 74.5118 74.7573 75.1716 75.4954 75.6126 75.7204 75.8406 75.9934 76.4048 76.4206 76.5465 76.6556 76.9216 77.1018 77.2677 77.4407 77.6137 77.6609 77.9758 78.0958 78.1612 78.2983 78.5516 78.7544 78.8168 78.9643 79.0625 79.2847 79.3074 79.4238 79.4389 79.7377 79.7720 80.0055 80.0417 80.1305 80.2427 80.4159 80.4729 80.7891 80.9268 81.0243 81.2215 81.3807 81.5076 81.6432 81.8348 81.9305 81.9408 82.1151 82.1647 82.4093 82.6655 82.7703 82.8002 82.9661 83.1180 83.3486 83.3882 83.4600 83.5747 83.7881 83.9374 84.1337 84.2285 84.3386 84.4063 84.5066 84.6742 84.8137 84.9876 85.0776 85.1296 85.3367 85.4535 85.6061 85.6649 85.7314 85.8960 85.9561 86.0507 86.2621 86.3596 86.4605 86.5688 86.7502 86.8874 86.9981 87.0363 87.4114 87.5390 87.6101 87.6652 87.7656 87.7713 88.0973 88.1688 88.2479 88.3988 88.4262 88.6555 88.7198 88.8993 89.0115 89.0661 89.2015 89.3103 89.4324 89.5251 89.6209 89.8383 89.9349 90.0833 90.2415 90.6799 90.8409 90.8989 91.0759 91.1138 91.2127 91.3237 91.4215 91.6395 91.7844 91.8222 92.1090 92.2550 92.4118 92.5092 92.5759 92.7089 92.8281 92.9508 93.0029 93.1432 93.3194 93.3638 93.6190 93.6615 93.7819 93.9088 93.9578 94.0693 94.2262 94.3139 94.5417 94.5723 94.6239 94.8773 94.9738 95.0955 95.1753 95.2924 95.4530 95.4815 95.5277 95.7307 95.8260 95.9472 96.1358 96.2165 96.3818 96.6012 96.7668 97.0278 97.0529 97.2004 97.3058 97.5161 97.6059 97.8148 97.9301 98.0648 98.2443 98.3219 98.4369 98.5576 98.5856 98.7598 98.9259 99.0267 99.1968 99.4108 99.5007 99.6897 99.8921 100.0637 100.1665 100.3593 100.4854 100.5772 100.6140 100.7512 100.9478 101.0162 101.2012 101.2930 101.4958 101.7753 101.8925 102.0600 102.2420 102.4418 102.5163 102.6284 102.9216 103.0548 103.1098 103.2204 103.3992 103.4850 103.6027 103.8611 103.8814 103.9961 104.1612 104.4093 104.6118 104.7437 104.9420 105.0658 105.3096 105.5471 105.6121 105.6732 105.8003 105.9133 106.0861 106.3110 106.5733 106.6705 106.8751 107.0099 107.1993 107.2259 107.3851 107.4684 107.6872 107.9129 107.9663 108.2526 108.4102 108.5413 108.8625 108.8837 108.9855 109.1887 109.2876 109.3492 109.5639 109.6976 109.9364 110.0731 110.1406 110.2092 110.3964 110.5417 110.6654 110.8508 110.9036 110.9712 111.1044 111.1181 111.2865 111.4859 111.8928 111.9671 112.0813 112.1932 112.3591 112.4302 112.6584 112.8033 112.8932 112.9617 113.1793 113.3809 113.4994 113.8212 114.0476 114.2471 114.3483 114.4501 114.6517 114.7316 114.9734 115.0921 115.1971 115.4254 115.6213 115.7919 115.8656 115.9339 116.0898 116.2073 116.3804 116.5853 116.6298 116.7853 116.9331 117.0078 117.0607 117.2455 117.4388 117.5964 117.7223 117.7647 117.9991 118.1389 118.1815 118.4322 118.4476 118.5012 118.7185 118.7750 118.8391 118.9215 119.0259 119.2131 119.3336 119.4474 119.6351 119.7496 119.9986 120.1861 120.3348 120.4560 120.6900 120.9251 121.0036 121.0521 121.1490 121.3942 121.7841 122.0141 122.0913 122.3431 122.5244 122.9219 123.0261 123.1558 123.5811 123.7066 123.8037 123.9542 124.1572 124.5086 124.7709 124.9195 125.1224 125.8085 125.8644 125.9483 126.3118 126.5444 126.5773 126.7627 127.3086 127.5475 127.7652 128.0562 128.2185 128.5212 128.7537 128.9502 129.0573 129.1909 129.4984 129.7917 129.8883 129.9444 130.2194 130.3609 130.4992 130.6673 130.9019 130.9404 131.2689 131.3508 131.6087 131.6977 132.1854 132.3741 132.5475 132.6542 132.9312 133.0049 133.1374 133.3082 133.3935 133.5995 133.9103 134.0977 134.4438 134.5914 134.8721 135.0744 135.2186 135.5303 135.6947 136.1057 136.2282 136.3964 136.7341 137.0515 137.3338 137.6273 137.8133 138.2634 138.6578 138.7436 138.9731 139.1733 139.5203 139.7924 139.8957 140.4963 140.9285 141.0171 141.3639 141.5569 141.7779 142.0919 142.2898 142.3218 142.5692 142.7239 142.7701 143.5678 143.7467 143.8646 143.9861 144.4354 144.6870 144.8250 145.0581 145.2036 145.3849 145.7037 145.7647 145.9344 146.2328 146.4514 146.6380 146.7544 146.9712 147.2294 147.3528 147.3802 147.9483 148.2309 148.2862 148.5887 148.7390 149.0172 149.2321 149.4235 149.5407 149.8219 149.9039 150.1530 150.5026 150.6599 150.8120 151.1228 151.2425 151.4153 151.4416 151.9001 152.0337 152.2952 152.4558 152.5921 152.7781 153.0705 153.1702 153.3142 153.5463 154.0740 154.3065 154.5982 155.1547 155.4334 155.5128 155.5868 156.2083 156.8179 157.1254 157.5558 157.7743 157.9245 158.3127 158.5283 158.9252 159.1072 159.4540 159.5845 159.6433 160.0400 160.1686 160.6109 160.8280 160.9500 161.1905 161.5964 161.8487 162.6591 162.8383 163.6440 164.9183 165.5168 166.1122 168.0783 168.5901 169.0744 169.9484 172.0669 173.1800 173.5974 177.0362 178.9131 179.6836 180.1621 182.6555 184.9662 185.0660 186.6421 187.2561 188.7678 188.9044 189.4425 190.3121 193.1553 194.0695 197.1464 200.0066 201.6008 204.6513 205.5341 207.5167 619.6053 622.5768 623.6587 625.5579 632.6329 632.8470 634.7890 635.4123 636.5943 637.6733 638.3254 639.2814 640.2146 641.9507 643.1540 643.5809 645.8732 647.7893 650.9670 652.2051 652.6145 659.6413 1202.5578 1207.2103 1211.5772</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="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">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 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="51">-0.263615 -0.389011 -0.258436 0.133279 -0.052653 -0.115179 -0.281998 -0.244437 -0.184814 0.360819 0.014128 -0.195138 -0.254038 0.047056 -0.069935 -0.261514 -0.026896 0.192173 -0.073271 0.064417 -0.201254 -0.189649 -0.106659 -0.102576 -0.134106 0.094746 0.082853 0.109234 0.085753 0.084317 0.087280 0.070451 0.089152 0.082283 0.081149 0.066482 0.077773 0.087265 0.083703 0.097530 0.098389 0.109356 0.156926 0.136471 0.089346 0.107422 0.124062 0.116752 0.124574 0.125013 0.125026</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">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 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="51">8.2636 8.3890 8.2584 5.8667 6.0527 6.1152 6.2820 6.2444 6.1848 5.6392 5.9859 6.1951 6.2540 5.9529 6.0699 6.2615 6.0269 5.8078 6.0733 5.9356 6.2013 6.1896 6.1067 6.1026 6.1341 0.9053 0.9171 0.8908 0.9142 0.9157 0.9127 0.9295 0.9108 0.9177 0.9189 0.9335 0.9222 0.9127 0.9163 0.9025 0.9016 0.8906 0.8431 0.8635 0.9107 0.8926 0.8759 0.8832 0.8754 0.8750 0.8750</array>
                     <array dataType="xsd:double" dictRef="o:za" size="51">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 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="51">-0.2636 -0.3890 -0.2584 0.1333 -0.0527 -0.1152 -0.2820 -0.2444 -0.1848 0.3608 0.0141 -0.1951 -0.2540 0.0471 -0.0699 -0.2615 -0.0269 0.1922 -0.0733 0.0644 -0.2013 -0.1896 -0.1067 -0.1026 -0.1341 0.0947 0.0829 0.1092 0.0858 0.0843 0.0873 0.0705 0.0892 0.0823 0.0811 0.0665 0.0778 0.0873 0.0837 0.0975 0.0984 0.1094 0.1569 0.1365 0.0893 0.1074 0.1241 0.1168 0.1246 0.1250 0.1250</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.1164 2.0938 2.2968 3.7302 3.9021 3.8215 3.9082 3.9043 3.9082 4.1379 3.7270 3.9346 3.9588 3.9272 3.6817 3.9203 3.9876 3.6016 3.8393 3.6037 3.9723 4.0028 3.9640 3.9383 3.9740 1.0046 1.0316 1.0191 0.9977 1.0054 1.0044 1.0074 1.0051 1.0123 0.9996 1.0047 1.0165 1.0112 0.9949 1.0032 0.9960 1.0063 1.0172 1.0079 1.0102 1.0053 1.0018 1.0090 1.0010 0.9996 0.9999</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.1164 2.0938 2.2968 3.7302 3.9021 3.8215 3.9082 3.9043 3.9082 4.1379 3.7270 3.9346 3.9588 3.9272 3.6817 3.9203 3.9876 3.6016 3.8393 3.6037 3.9723 4.0028 3.9640 3.9383 3.9740 1.0046 1.0316 1.0191 0.9977 1.0054 1.0044 1.0074 1.0051 1.0123 0.9996 1.0047 1.0165 1.0112 0.9949 1.0032 0.9960 1.0063 1.0172 1.0079 1.0102 1.0053 1.0018 1.0090 1.0010 0.9996 0.9999</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="51">-0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 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="53">1.1462 0.9031 1.9147 1.1430 1.0566 0.9541 0.8984 0.9307 0.9401 0.8864 0.9898 1.0188 0.9949 1.0297 0.9971 0.9927 0.9880 0.9945 0.9821 0.9967 1.8575 0.9951 0.9583 0.9438 0.9941 0.9757 0.9996 1.0052 0.9827 0.9934 0.9024 0.9884 1.0295 1.2056 1.6786 1.6264 0.9625 0.9809 0.9268 0.8639 1.0068 1.0213 1.3555 1.3655 1.4520 0.9806 1.4654 0.9846 1.4447 0.9754 1.4165 0.9759 0.9741</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="53">0 9 0 13 1 9 2 16 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 25 5 9 5 26 6 27 6 28 6 29 7 30 7 31 7 32 8 10 8 33 10 11 10 12 11 34 11 35 11 36 12 37 12 38 12 39 13 14 13 40 13 41 14 15 14 16 15 17 15 42 16 43 17 18 18 19 18 44 18 45 19 20 19 21 20 22 20 46 21 23 21 47 22 24 22 48 23 24 23 49 24 50</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.027594683</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1079.756107416706</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">13.01902 -12.93255 0.08647 -14.32898 14.49345 0.16447 -0.34963 0.08117 -0.26846</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.32649</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">0.82988</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
