<?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="1.421444"
                        y3="-2.220413"
                        z3="-1.290892"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.072634"
                        y3="-2.000508"
                        z3="0.839326"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.133428"
                        y3="-3.239347"
                        z3="1.286531"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.485404"
                        y3="0.617627"
                        z3="-0.120867"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.07792"
                        y3="0.968774"
                        z3="0.248742"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.336823"
                        y3="-0.181135"
                        z3="-0.700969"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.211073"
                        y3="1.503492"
                        z3="-1.105178"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.393711"
                        y3="0.032291"
                        z3="0.932763"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.36994"
                        y3="2.174454"
                        z3="-0.254064"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.962155"
                        y3="-1.544254"
                        z3="-0.266457"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.562752"
                        y3="3.418783"
                        z3="0.186019"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.772569"
                        y3="4.568944"
                        z3="-0.36123"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.556874"
                        y3="3.771282"
                        z3="1.249673"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.741302"
                        y3="-3.43351"
                        z3="-0.980158"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.504823"
                        y3="-3.153166"
                        z3="-0.21526"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.408642"
                        y3="-2.068666"
                        z3="-0.44447"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.998583"
                        y3="-3.820619"
                        z3="0.850484"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.369346"
                        y3="-2.16597"
                        z3="0.503867"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.560449"
                        y3="-1.330525"
                        z3="0.822517"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.447145"
                        y3="0.051423"
                        z3="0.233547"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.44661"
                        y3="0.918517"
                        z3="0.666978"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.327301"
                        y3="0.489197"
                        z3="-0.747066"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.333412"
                        y3="2.192291"
                        z3="0.13601"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.217636"
                        y3="1.765924"
                        z3="-1.283073"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.221365"
                        y3="2.621262"
                        z3="-0.841983"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.788083"
                        y3="0.644119"
                        z3="1.245536"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.124818"
                        y3="0.022052"
                        z3="-1.745245"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.014652"
                        y3="0.95181"
                        z3="-1.595963"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.658635"
                        y3="2.357879"
                        z3="-0.593544"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.552165"
                        y3="1.897619"
                        z3="-1.877735"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.856806"
                        y3="-0.539765"
                        z3="1.684124"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.930632"
                        y3="0.837933"
                        z3="1.43818"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.140338"
                        y3="-0.624987"
                        z3="0.483644"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.617703"
                        y3="2.009429"
                        z3="-1.020576"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.199299"
                        y3="5.064199"
                        z3="0.427026"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.429276"
                        y3="5.330069"
                        z3="-0.789917"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.075425"
                        y3="4.253629"
                        z3="-1.137128"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.125962"
                        y3="2.911061"
                        z3="1.597104"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.265331"
                        y3="4.520205"
                        z3="0.887118"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.057139"
                        y3="4.213816"
                        z3="2.115316"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.388261"
                        y3="-4.126052"
                        z3="-0.436816"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.517766"
                        y3="-3.873337"
                        z3="-1.952862"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.335177"
                        y3="-1.301782"
                        z3="-1.198207"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.649722"
                        y3="-4.678829"
                        z3="1.401241"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.668238"
                        y3="-1.2625"
                        z3="1.909611"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.473672"
                        y3="-1.813767"
                        z3="0.460653"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.74105"
                        y3="0.58917"
                        z3="1.420507"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.108329"
                        y3="-0.174239"
                        z3="-1.099021"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.546362"
                        y3="2.847906"
                        z3="0.485047"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.913466"
                        y3="2.089538"
                        z3="-2.046045"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.134853"
                        y3="3.617033"
                        z3="-1.257037"/>
               </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 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a42" 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 a20" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 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:1.4214,-2.2204,-1.2909;2.0726,-2.0005,.8393;-2.1334,-3.2393,1.2865;3.4854,.6176,-.1209;2.0779,.9688,.2487;2.3368,-.1811,-.701;4.2111,1.5035,-1.1052;4.3937,.0323,.9328;1.3699,2.1745,-.2541;1.9622,-1.5443,-.2665;1.5628,3.4188,.186;.7726,4.5689,-.3612;2.5569,3.7713,1.2497;.7413,-3.4335,-.9802;-.5048,-3.1532,-.2153;-1.4086,-2.0687,-.4445;-.9986,-3.8206,.8505;-2.3693,-2.166,.5039;-3.5604,-1.3305,.8225;-3.4471,.0514,.2335;-2.4466,.9185,.667;-4.3273,.4892,-.7471;-2.3334,2.1923,.136;-4.2176,1.7659,-1.2831;-3.2214,2.6213,-.842;1.7881,.6441,1.2455;2.1248,.0221,-1.7452;5.0147,.9518,-1.596;4.6586,2.3579,-.5935;3.5522,1.8976,-1.8777;3.8568,-.5398,1.6841;4.9306,.8379,1.4382;5.1403,-.625,.4836;.6177,2.0094,-1.0206;.1993,5.0642,.427;1.4293,5.3301,-.7899;.0754,4.2536,-1.1371;3.126,2.9111,1.5971;3.2653,4.5202,.8871;2.0571,4.2138,2.1153;1.3883,-4.1261,-.4368;.5178,-3.8733,-1.9529;-1.3352,-1.3018,-1.1982;-.6497,-4.6788,1.4012;-3.6682,-1.2625,1.9096;-4.4737,-1.8138,.4607;-1.741,.5892,1.4205;-5.1083,-.1742,-1.099;-1.5464,2.8479,.485;-4.9135,2.0895,-2.046;-3.1349,3.617,-1.257;</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">2192.8905805523 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.967e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.389 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">0.249 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.643 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="1.42144364"
                                 y3="-2.22041266"
                                 z3="-1.29089167">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.07263391"
                                 y3="-2.0005075"
                                 z3="0.83932571">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.1334285"
                                 y3="-3.23934677"
                                 z3="1.28653137">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.4854039"
                                 y3="0.61762717"
                                 z3="-0.12086714">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.07791998"
                                 y3="0.96877398"
                                 z3="0.24874176">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.33682265"
                                 y3="-0.1811351"
                                 z3="-0.70096916">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.21107255"
                                 y3="1.50349209"
                                 z3="-1.10517776">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.39371105"
                                 y3="0.03229098"
                                 z3="0.93276299">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.36994002"
                                 y3="2.17445433"
                                 z3="-0.25406378">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.96215479"
                                 y3="-1.54425434"
                                 z3="-0.26645699">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.56275158"
                                 y3="3.41878309"
                                 z3="0.18601907">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.772569"
                                 y3="4.56894369"
                                 z3="-0.36122962">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.55687446"
                                 y3="3.77128192"
                                 z3="1.24967299">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.74130199"
                                 y3="-3.43351032"
                                 z3="-0.98015782">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.50482344"
                                 y3="-3.15316627"
                                 z3="-0.21526035">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.40864165"
                                 y3="-2.06866581"
                                 z3="-0.44447019">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.99858285"
                                 y3="-3.82061858"
                                 z3="0.85048386">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.36934606"
                                 y3="-2.16597001"
                                 z3="0.50386688">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.56044922"
                                 y3="-1.33052483"
                                 z3="0.8225169">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.44714463"
                                 y3="0.05142269"
                                 z3="0.23354721">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.44661012"
                                 y3="0.91851726"
                                 z3="0.66697797">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.32730146"
                                 y3="0.48919702"
                                 z3="-0.74706629">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.33341219"
                                 y3="2.1922913"
                                 z3="0.13601046">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.2176358"
                                 y3="1.76592425"
                                 z3="-1.28307334">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.22136534"
                                 y3="2.62126154"
                                 z3="-0.84198326">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.78808279"
                                 y3="0.64411901"
                                 z3="1.24553645">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.12481845"
                                 y3="0.02205246"
                                 z3="-1.745245">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.01465216"
                                 y3="0.95180959"
                                 z3="-1.59596313">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.6586355"
                                 y3="2.35787895"
                                 z3="-0.59354368">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.55216489"
                                 y3="1.89761923"
                                 z3="-1.87773511">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.8568063"
                                 y3="-0.53976539"
                                 z3="1.68412438">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.93063184"
                                 y3="0.83793338"
                                 z3="1.4381803">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.14033825"
                                 y3="-0.62498736"
                                 z3="0.48364403">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.61770341"
                                 y3="2.00942899"
                                 z3="-1.02057647">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.1992994"
                                 y3="5.06419918"
                                 z3="0.42702637">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.42927624"
                                 y3="5.33006934"
                                 z3="-0.78991749">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.07542462"
                                 y3="4.25362877"
                                 z3="-1.13712827">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.12596229"
                                 y3="2.91106104"
                                 z3="1.59710354">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.2653311"
                                 y3="4.52020496"
                                 z3="0.88711766">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.05713883"
                                 y3="4.21381605"
                                 z3="2.11531568">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.38826076"
                                 y3="-4.12605217"
                                 z3="-0.43681649">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.5177661"
                                 y3="-3.87333742"
                                 z3="-1.9528616">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.33517695"
                                 y3="-1.30178197"
                                 z3="-1.1982068">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.64972201"
                                 y3="-4.67882854"
                                 z3="1.40124126">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.66823817"
                                 y3="-1.2625003"
                                 z3="1.90961109">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.47367189"
                                 y3="-1.81376699"
                                 z3="0.460653">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.74104954"
                                 y3="0.58917042"
                                 z3="1.42050695">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.10832894"
                                 y3="-0.17423868"
                                 z3="-1.09902085">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.54636178"
                                 y3="2.84790641"
                                 z3="0.48504669">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.91346594"
                                 y3="2.08953806"
                                 z3="-2.0460452">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.13485268"
                                 y3="3.61703295"
                                 z3="-1.25703688">
                              <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 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a42" 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 a20" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 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:1.4214,-2.2204,-1.2909;2.0726,-2.0005,.8393;-2.1334,-3.2393,1.2865;3.4854,.6176,-.1209;2.0779,.9688,.2487;2.3368,-.1811,-.701;4.2111,1.5035,-1.1052;4.3937,.0323,.9328;1.3699,2.1745,-.2541;1.9622,-1.5443,-.2665;1.5628,3.4188,.186;.7726,4.5689,-.3612;2.5569,3.7713,1.2497;.7413,-3.4335,-.9802;-.5048,-3.1532,-.2153;-1.4086,-2.0687,-.4445;-.9986,-3.8206,.8505;-2.3693,-2.166,.5039;-3.5604,-1.3305,.8225;-3.4471,.0514,.2335;-2.4466,.9185,.667;-4.3273,.4892,-.7471;-2.3334,2.1923,.136;-4.2176,1.7659,-1.2831;-3.2214,2.6213,-.842;1.7881,.6441,1.2455;2.1248,.0221,-1.7452;5.0147,.9518,-1.596;4.6586,2.3579,-.5935;3.5522,1.8976,-1.8777;3.8568,-.5398,1.6841;4.9306,.8379,1.4382;5.1403,-.625,.4836;.6177,2.0094,-1.0206;.1993,5.0642,.427;1.4293,5.3301,-.7899;.0754,4.2536,-1.1371;3.126,2.9111,1.5971;3.2653,4.5202,.8871;2.0571,4.2138,2.1153;1.3883,-4.1261,-.4368;.5178,-3.8733,-1.9529;-1.3352,-1.3018,-1.1982;-.6497,-4.6788,1.4012;-3.6682,-1.2625,1.9096;-4.4737,-1.8138,.4607;-1.741,.5892,1.4205;-5.1083,-.1742,-1.099;-1.5464,2.8479,.485;-4.9135,2.0895,-2.046;-3.1349,3.617,-1.257;</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="1.421444"
                        y3="-2.220413"
                        z3="-1.290892"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.072634"
                        y3="-2.000508"
                        z3="0.839326"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.133428"
                        y3="-3.239347"
                        z3="1.286531"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.485404"
                        y3="0.617627"
                        z3="-0.120867"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.07792"
                        y3="0.968774"
                        z3="0.248742"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.336823"
                        y3="-0.181135"
                        z3="-0.700969"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.211073"
                        y3="1.503492"
                        z3="-1.105178"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.393711"
                        y3="0.032291"
                        z3="0.932763"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.36994"
                        y3="2.174454"
                        z3="-0.254064"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.962155"
                        y3="-1.544254"
                        z3="-0.266457"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.562752"
                        y3="3.418783"
                        z3="0.186019"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.772569"
                        y3="4.568944"
                        z3="-0.36123"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.556874"
                        y3="3.771282"
                        z3="1.249673"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.741302"
                        y3="-3.43351"
                        z3="-0.980158"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.504823"
                        y3="-3.153166"
                        z3="-0.21526"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.408642"
                        y3="-2.068666"
                        z3="-0.44447"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.998583"
                        y3="-3.820619"
                        z3="0.850484"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.369346"
                        y3="-2.16597"
                        z3="0.503867"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.560449"
                        y3="-1.330525"
                        z3="0.822517"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.447145"
                        y3="0.051423"
                        z3="0.233547"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.44661"
                        y3="0.918517"
                        z3="0.666978"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.327301"
                        y3="0.489197"
                        z3="-0.747066"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.333412"
                        y3="2.192291"
                        z3="0.13601"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.217636"
                        y3="1.765924"
                        z3="-1.283073"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.221365"
                        y3="2.621262"
                        z3="-0.841983"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.788083"
                        y3="0.644119"
                        z3="1.245536"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.124818"
                        y3="0.022052"
                        z3="-1.745245"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.014652"
                        y3="0.95181"
                        z3="-1.595963"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.658635"
                        y3="2.357879"
                        z3="-0.593544"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.552165"
                        y3="1.897619"
                        z3="-1.877735"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.856806"
                        y3="-0.539765"
                        z3="1.684124"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.930632"
                        y3="0.837933"
                        z3="1.43818"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.140338"
                        y3="-0.624987"
                        z3="0.483644"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.617703"
                        y3="2.009429"
                        z3="-1.020576"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.199299"
                        y3="5.064199"
                        z3="0.427026"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.429276"
                        y3="5.330069"
                        z3="-0.789917"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.075425"
                        y3="4.253629"
                        z3="-1.137128"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.125962"
                        y3="2.911061"
                        z3="1.597104"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.265331"
                        y3="4.520205"
                        z3="0.887118"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.057139"
                        y3="4.213816"
                        z3="2.115316"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.388261"
                        y3="-4.126052"
                        z3="-0.436816"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.517766"
                        y3="-3.873337"
                        z3="-1.952862"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.335177"
                        y3="-1.301782"
                        z3="-1.198207"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.649722"
                        y3="-4.678829"
                        z3="1.401241"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.668238"
                        y3="-1.2625"
                        z3="1.909611"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.473672"
                        y3="-1.813767"
                        z3="0.460653"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.74105"
                        y3="0.58917"
                        z3="1.420507"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.108329"
                        y3="-0.174239"
                        z3="-1.099021"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.546362"
                        y3="2.847906"
                        z3="0.485047"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.913466"
                        y3="2.089538"
                        z3="-2.046045"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.134853"
                        y3="3.617033"
                        z3="-1.257037"/>
               </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 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a42" 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 a20" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 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:1.4214,-2.2204,-1.2909;2.0726,-2.0005,.8393;-2.1334,-3.2393,1.2865;3.4854,.6176,-.1209;2.0779,.9688,.2487;2.3368,-.1811,-.701;4.2111,1.5035,-1.1052;4.3937,.0323,.9328;1.3699,2.1745,-.2541;1.9622,-1.5443,-.2665;1.5628,3.4188,.186;.7726,4.5689,-.3612;2.5569,3.7713,1.2497;.7413,-3.4335,-.9802;-.5048,-3.1532,-.2153;-1.4086,-2.0687,-.4445;-.9986,-3.8206,.8505;-2.3693,-2.166,.5039;-3.5604,-1.3305,.8225;-3.4471,.0514,.2335;-2.4466,.9185,.667;-4.3273,.4892,-.7471;-2.3334,2.1923,.136;-4.2176,1.7659,-1.2831;-3.2214,2.6213,-.842;1.7881,.6441,1.2455;2.1248,.0221,-1.7452;5.0147,.9518,-1.596;4.6586,2.3579,-.5935;3.5522,1.8976,-1.8777;3.8568,-.5398,1.6841;4.9306,.8379,1.4382;5.1403,-.625,.4836;.6177,2.0094,-1.0206;.1993,5.0642,.427;1.4293,5.3301,-.7899;.0754,4.2536,-1.1371;3.126,2.9111,1.5971;3.2653,4.5202,.8871;2.0571,4.2138,2.1153;1.3883,-4.1261,-.4368;.5178,-3.8733,-1.9529;-1.3352,-1.3018,-1.1982;-.6497,-4.6788,1.4012;-3.6682,-1.2625,1.9096;-4.4737,-1.8138,.4607;-1.741,.5892,1.4205;-5.1083,-.1742,-1.099;-1.5464,2.8479,.485;-4.9135,2.0895,-2.046;-3.1349,3.617,-1.257;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1079.72876005</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2192.89058055</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3272.61934060</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5824.11635030</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2551.49700970</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2154.64463213</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1074.91587208</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00447746</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">90.999894193382</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">90.999894193382</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">181.999788386764</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.469643856251</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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53.8514 53.9716 54.2619 54.5016 54.9842 55.2386 55.5133 55.7963 56.0360 56.1878 56.3083 56.4718 56.8050 57.0313 57.1700 57.5245 57.7676 57.7948 58.0345 58.2598 58.5004 58.6276 58.8950 59.0550 59.4250 59.6051 59.8336 59.9135 60.3238 60.4855 60.5944 61.2502 61.3327 61.6274 61.9542 62.2123 62.4700 62.5301 62.9620 63.1277 63.4031 63.5542 63.7554 64.0868 64.2153 64.5434 64.8551 65.0734 65.4511 65.5674 65.9044 66.0591 66.4624 67.0482 67.1282 67.2320 67.5651 67.8599 67.9285 68.3098 68.8270 68.9868 69.1947 69.4984 69.8122 70.0102 70.2336 70.2673 70.3104 70.4752 71.0468 71.2349 71.4835 71.6495 72.0123 72.1351 72.2069 72.4593 72.7764 72.8436 73.0367 73.3359 73.3809 73.5923 73.9523 74.1116 74.3231 74.4656 74.6266 75.1694 75.3441 75.4611 75.5251 75.7583 76.0344 76.0613 76.1051 76.2414 76.5346 76.6123 76.8076 77.0416 77.1740 77.3074 77.5500 77.7145 77.9336 77.9662 78.1526 78.2861 78.5446 78.7311 78.7976 78.8443 78.9668 79.0395 79.1887 79.3042 79.4742 79.5381 79.6111 79.8915 80.0423 80.1644 80.2359 80.3400 80.4060 80.6766 80.8631 80.9447 81.0606 81.2107 81.4888 81.6398 81.6839 81.8274 81.9188 82.1400 82.3754 82.5020 82.5502 82.6549 82.8286 82.9351 83.0211 83.1849 83.3285 83.4347 83.4874 83.6132 83.7670 83.8380 84.0345 84.1601 84.3714 84.5909 84.6526 84.8625 84.8875 85.0011 85.2452 85.2758 85.4455 85.6586 85.6933 85.8322 86.0013 86.0227 86.2108 86.3267 86.4311 86.4845 86.7470 86.8145 86.8375 86.9697 87.0149 87.2084 87.2750 87.4721 87.5500 87.6499 87.9094 88.0511 88.0903 88.1850 88.4677 88.5282 88.6438 88.7094 88.8223 88.9045 89.1388 89.3158 89.4462 89.5883 89.7288 89.7940 89.8882 89.9789 90.1607 90.2830 90.5808 90.6082 90.7024 90.8608 90.9955 91.2990 91.3859 91.5701 91.7088 91.8203 92.0020 92.2105 92.2805 92.3568 92.5239 92.7400 92.9024 92.9570 93.0399 93.1353 93.2653 93.3590 93.4413 93.4886 93.7410 93.8045 93.9009 93.9582 94.1350 94.2387 94.3477 94.5213 94.5658 94.6683 94.7320 94.8170 94.9856 95.2524 95.3063 95.4234 95.5180 95.6423 95.8623 95.9918 96.1201 96.1838 96.3576 96.5081 96.6002 96.7738 96.8865 96.9604 97.1152 97.1632 97.3437 97.6148 97.8113 97.8524 97.9913 98.0480 98.2223 98.4101 98.6283 98.6707 98.8031 98.9094 99.1526 99.2530 99.3781 99.4808 99.5396 99.8070 99.8445 100.0482 100.0998 100.2961 100.3937 100.5447 100.6182 100.8839 101.1163 101.2304 101.5061 101.6136 101.8026 101.8760 102.1280 102.2066 102.3204 102.6135 102.6981 102.7633 102.9718 103.2287 103.3280 103.4258 103.6569 103.7026 103.9179 104.1566 104.2906 104.4043 104.5482 104.8300 105.0052 105.3953 105.4530 105.6058 105.6304 105.8214 105.8965 105.9515 106.0845 106.2705 106.4255 106.6371 106.7447 106.9876 107.1334 107.2480 107.3927 107.6082 107.6947 107.8566 107.9106 108.1368 108.1742 108.4203 108.4965 108.7080 108.8018 109.0278 109.1153 109.2211 109.3397 109.5134 109.6992 109.8129 109.9223 110.0847 110.2529 110.3887 110.4711 110.5497 110.5684 110.8405 111.0711 111.0784 111.2687 111.4964 111.5481 111.8332 112.0517 112.3581 112.6037 112.6129 112.8662 112.9458 113.0635 113.3158 113.5684 113.6045 113.8163 113.8652 114.0791 114.1922 114.3647 114.4566 114.5160 114.6617 114.8176 114.9562 114.9920 115.2017 115.3002 115.4313 115.6530 115.7655 115.8647 115.9486 116.0843 116.2633 116.2975 116.4207 116.7741 116.8726 116.9691 117.1118 117.2483 117.3857 117.5371 117.7138 117.8096 117.9586 118.1582 118.2488 118.3352 118.4211 118.6060 118.7394 118.8356 118.9556 119.0504 119.1603 119.2968 119.5471 119.7025 119.7685 119.9749 120.2172 120.2824 120.5293 120.7430 120.8122 121.0293 121.2515 121.3953 121.4495 121.8307 122.0582 122.1632 122.5852 122.6593 122.9739 123.1777 123.2692 123.3620 123.5188 123.6132 124.1844 124.4138 124.5076 124.7692 125.3020 125.3873 125.6072 125.8130 126.2259 126.2897 126.4412 126.6062 126.7335 126.9345 127.2707 127.8267 128.3657 128.3880 128.4975 128.7130 128.8000 128.9687 129.1030 129.2726 129.6010 129.7656 129.9214 130.0909 130.5095 130.5469 130.7887 130.8460 130.9344 131.0176 131.0861 131.3697 131.5122 131.7256 131.8396 131.9464 132.4257 132.7032 132.7724 133.1599 133.2876 133.4310 133.5709 133.7250 133.7919 133.9478 134.4140 134.5149 134.7425 134.9035 135.1659 135.5886 135.9049 136.1162 136.6654 136.7722 137.0333 137.3227 137.6260 138.0194 138.5365 138.8058 138.9064 139.0675 139.3957 139.5233 139.6754 140.0305 140.6164 140.7966 141.0715 141.2537 141.4709 141.6629 141.7735 142.1962 142.5288 142.6939 142.8156 143.3681 143.4853 143.7116 143.8847 143.9412 144.3567 144.5026 144.5862 144.8537 145.0702 145.0997 145.2708 145.3068 145.6098 145.8827 146.0562 146.1956 146.4767 146.7800 147.0348 147.3202 147.4380 147.7110 147.8911 148.3426 148.7425 148.9217 149.0932 149.1938 149.4670 149.5401 149.7040 149.7769 149.8562 150.0402 150.1142 150.3844 150.6085 150.7958 151.2316 151.3939 151.5690 151.8369 152.1074 152.4997 152.6334 152.8106 152.9956 153.0658 153.2692 153.4508 153.8812 154.1191 154.3204 154.7022 154.9759 155.1462 155.8570 156.0735 156.3146 156.6991 157.2321 157.3110 157.7139 158.0253 158.0817 158.3552 158.8568 159.0883 159.1674 159.6758 159.7778 159.8714 160.2462 160.7857 160.9315 161.0534 161.1821 161.8067 162.7124 163.0355 163.6883 164.6998 165.6559 166.0544 168.1462 168.5394 169.2933 169.8900 172.1853 172.9722 173.5208 176.9449 178.8126 179.3712 180.2550 182.3032 185.0546 185.1612 186.6992 187.5650 188.7720 189.1676 189.3499 189.6187 192.5516 193.8892 196.7180 199.4645 201.7538 204.3600 205.3914 207.1953 619.3012 622.6600 622.9096 627.0352 631.3569 632.8668 635.0319 635.5512 637.1086 637.6200 639.1871 639.7379 639.9378 641.8049 642.7193 643.0607 644.9085 648.0048 650.6219 651.3598 652.4083 659.6935 1200.8090 1206.2655 1210.0697</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">-0.272989 -0.376462 -0.254502 0.081032 -0.041456 -0.069255 -0.249186 -0.260502 -0.206271 0.328515 -0.018326 -0.240515 -0.250385 0.082809 -0.039540 -0.280987 -0.024039 0.187139 -0.071533 0.036111 -0.187823 -0.145171 -0.122063 -0.108488 -0.149551 0.107549 0.079902 0.096742 0.082705 0.083461 0.104209 0.076650 0.088522 0.103534 0.091077 0.098792 0.079568 0.085758 0.088939 0.097940 0.100082 0.100787 0.141709 0.133615 0.105297 0.084442 0.121134 0.106894 0.148758 0.123241 0.122133</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">8.2730 8.3765 8.2545 5.9190 6.0415 6.0693 6.2492 6.2605 6.2063 5.6715 6.0183 6.2405 6.2504 5.9172 6.0395 6.2810 6.0240 5.8129 6.0715 5.9639 6.1878 6.1452 6.1221 6.1085 6.1496 0.8925 0.9201 0.9033 0.9173 0.9165 0.8958 0.9233 0.9115 0.8965 0.9089 0.9012 0.9204 0.9142 0.9111 0.9021 0.8999 0.8992 0.8583 0.8664 0.8947 0.9156 0.8789 0.8931 0.8512 0.8768 0.8779</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">-0.2730 -0.3765 -0.2545 0.0810 -0.0415 -0.0693 -0.2492 -0.2605 -0.2063 0.3285 -0.0183 -0.2405 -0.2504 0.0828 -0.0395 -0.2810 -0.0240 0.1871 -0.0715 0.0361 -0.1878 -0.1452 -0.1221 -0.1085 -0.1496 0.1075 0.0799 0.0967 0.0827 0.0835 0.1042 0.0767 0.0885 0.1035 0.0911 0.0988 0.0796 0.0858 0.0889 0.0979 0.1001 0.1008 0.1417 0.1336 0.1053 0.0844 0.1211 0.1069 0.1488 0.1232 0.1221</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.1155 2.1236 2.3057 3.7612 3.8315 3.8321 3.9069 3.8995 3.8360 4.2335 3.6780 3.9402 3.9398 3.8967 3.7062 3.9920 3.9907 3.6642 3.8397 3.6698 4.0003 3.9761 3.8941 3.9628 3.9727 1.0232 1.0361 1.0064 1.0025 1.0067 1.0246 1.0020 1.0035 1.0039 0.9931 1.0037 1.0092 1.0097 0.9982 1.0037 1.0071 0.9838 1.0130 1.0085 1.0061 1.0069 1.0099 1.0116 0.9764 1.0004 1.0025</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.1155 2.1236 2.3057 3.7612 3.8315 3.8321 3.9069 3.8995 3.8360 4.2335 3.6780 3.9402 3.9398 3.8967 3.7062 3.9920 3.9907 3.6642 3.8397 3.6698 4.0003 3.9761 3.8941 3.9628 3.9727 1.0232 1.0361 1.0064 1.0025 1.0067 1.0246 1.0020 1.0035 1.0039 0.9931 1.0037 1.0092 1.0097 0.9982 1.0037 1.0071 0.9838 1.0130 1.0085 1.0061 1.0069 1.0099 1.0116 0.9764 1.0004 1.0025</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">1.1392 0.9037 1.9712 1.1307 1.0808 0.9589 0.8952 0.9270 0.9538 0.8941 0.9436 1.0057 1.0199 1.0248 0.9940 0.9916 0.9932 0.9878 0.9879 0.9925 1.8343 1.0019 0.9605 0.9631 0.9855 0.9830 1.0041 1.0025 0.9898 0.9841 0.9157 1.0211 0.9730 1.2155 1.6743 1.6456 0.9572 0.9772 0.9273 0.8836 1.0213 0.9950 1.3690 1.3867 1.4500 0.9832 1.4477 0.9738 1.3995 0.9719 1.4516 0.9789 0.9751</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">-0.026777277</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1079.755537327793</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">16.22646 -16.29714 -0.07068 24.38770 -23.78022 0.60748 -0.69400 0.20500 -0.48899</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.78303</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.99031</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
