<?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">5.0.4</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="60">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O O O O O C C C C C C C C C C C C C C C C C C C C C C C 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 H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="60">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.492122"
                        y3="-0.268792"
                        z3="0.892651"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.254787"
                        y3="1.718942"
                        z3="-2.409285"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.656659"
                        y3="-1.289997"
                        z3="2.433546"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.891909"
                        y3="-1.810461"
                        z3="0.98456"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.119111"
                        y3="-0.969434"
                        z3="-2.259994"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.696781"
                        y3="-3.539868"
                        z3="-0.183224"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.016247"
                        y3="0.204939"
                        z3="2.062871"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.76711"
                        y3="0.447362"
                        z3="1.266213"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.930559"
                        y3="-0.834231"
                        z3="1.41178"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.6497"
                        y3="1.356817"
                        z3="0.267448"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.395987"
                        y3="1.479188"
                        z3="-0.444946"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.179677"
                        y3="-1.114953"
                        z3="2.236248"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.345488"
                        y3="0.640546"
                        z3="-0.088346"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.645339"
                        y3="-0.432213"
                        z3="1.593483"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.77234"
                        y3="2.257238"
                        z3="-0.144859"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.150122"
                        y3="2.392752"
                        z3="-1.479227"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.102201"
                        y3="0.683914"
                        z3="-0.703025"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.104495"
                        y3="1.594011"
                        z3="-1.726777"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.931702"
                        y3="2.456159"
                        z3="-2.110915"/>
                  <atom elementType="C"
                        id="a20"
                        x3="8.096652"
                        y3="-2.141683"
                        z3="1.587577"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.31792"
                        y3="0.827021"
                        z3="-2.138649"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.009383"
                        y3="1.095126"
                        z3="-0.825339"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.588353"
                        y3="0.055814"
                        z3="-0.09319"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.089073"
                        y3="2.398053"
                        z3="-0.342783"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.219529"
                        y3="0.346339"
                        z3="1.113827"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.559546"
                        y3="-1.349915"
                        z3="-0.561952"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.722309"
                        y3="2.673399"
                        z3="0.856245"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.288942"
                        y3="1.642407"
                        z3="1.590633"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.69764"
                        y3="-2.363924"
                        z3="0.082907"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.321189"
                        y3="-1.782897"
                        z3="-1.576464"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-0.961096"
                        y3="-2.668567"
                        z3="1.637919"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-5.872084"
                        y3="-1.562422"
                        z3="-3.299694"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.565237"
                        y3="1.137444"
                        z3="2.209236"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.741789"
                        y3="-0.140313"
                        z3="3.060514"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.217651"
                        y3="-0.492788"
                        z3="0.411444"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.371061"
                        y3="-1.762669"
                        z3="1.267871"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.729725"
                        y3="-0.181975"
                        z3="2.395445"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.883461"
                        y3="-1.46344"
                        z3="3.229833"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.001992"
                        y3="2.125503"
                        z3="-1.20355"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.501101"
                        y3="3.305152"
                        z3="-0.002713"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.686247"
                        y3="2.073318"
                        z3="0.410992"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.932678"
                        y3="3.068714"
                        z3="-1.795938"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.668214"
                        y3="0.018655"
                        z3="-0.341332"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.760658"
                        y3="3.164115"
                        z3="-2.910462"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.584071"
                        y3="-3.094013"
                        z3="1.444349"/>
                  <atom elementType="H"
                        id="a46"
                        x3="8.979739"
                        y3="-2.332367"
                        z3="2.197659"/>
                  <atom elementType="H"
                        id="a47"
                        x3="8.440017"
                        y3="-1.803597"
                        z3="0.60838"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.017951"
                        y3="0.968985"
                        z3="-2.964093"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.969941"
                        y3="-0.209966"
                        z3="-2.190832"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.642636"
                        y3="3.207086"
                        z3="-0.906375"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.663811"
                        y3="-0.461427"
                        z3="1.681204"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.771467"
                        y3="3.692129"
                        z3="1.2177"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.78298"
                        y3="1.847325"
                        z3="2.531096"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.294439"
                        y3="-2.830138"
                        z3="-1.871485"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-1.473282"
                        y3="-3.420819"
                        z3="2.238871"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-0.312008"
                        y3="-3.172748"
                        z3="0.922056"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-0.357013"
                        y3="-2.031611"
                        z3="2.275863"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-5.227866"
                        y3="-2.019071"
                        z3="-4.055764"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-6.560964"
                        y3="-2.319388"
                        z3="-2.917184"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-6.449968"
                        y3="-0.768347"
                        z3="-3.765572"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a60" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
               </bondArray>
               <formula concise="C26H28O6">
                  <atomArray count="26 28 6" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">408.2745999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C26H28O6/c1-5-6-10-21-17(2)20-13-12-19(14-24(20)32-26(21)28)31-15-18-9-7-8-11-22(18)23(16-29-3)25(27)30-4/h7-9,11-14,16H,5-6,10,15H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,32,31,12,9,27,28,24,7,25,19,16,17,21,30,10,22,18,11,8,23,26,13,29,14,6,3,5,4,2,1/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1/rA:60nOOO1OOO1CC3CC3C3CC3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s10;s9;s1s11;s1s3s8;s10;s11;s13;s2s17;s16s18;s12;s2;s21;s22;s22;s23;s23;s24;s25s27;s4s6s26;s5s26;s4;s5;s7;s7;s9;s9;s12;s12;s15;s15;s15;s16;s17;s19;s20;s20;s20;s21;s21;s24;s25;s27;s28;s30;s31;s31;s31;s32;s32;s32;/rC:1.4921,-.2688,.8927;-1.2548,1.7189,-2.4093;2.6567,-1.29,2.4335;-1.8919,-1.8105,.9846;-5.1191,-.9694,-2.26;-2.6968,-3.5399,-.1832;5.0162,.2049,2.0629;3.7671,.4474,1.2662;5.9306,-.8342,1.4118;3.6497,1.3568,.2674;2.396,1.4792,-.4449;7.1797,-1.115,2.2362;1.3455,.6405,-.0883;2.6453,-.4322,1.5935;4.7723,2.2572,-.1449;2.1501,2.3928,-1.4792;.1022,.6839,-.703;-.1045,1.594,-1.7268;.9317,2.4562,-2.1109;8.0967,-2.1417,1.5876;-2.3179,.827,-2.1386;-3.0094,1.0951,-.8253;-3.5884,.0558,-.0932;-3.0891,2.3981,-.3428;-4.2195,.3463,1.1138;-3.5595,-1.3499,-.562;-3.7223,2.6734,.8562;-4.2889,1.6424,1.5906;-2.6976,-2.3639,.0829;-4.3212,-1.7829,-1.5765;-.9611,-2.6686,1.6379;-5.8721,-1.5624,-3.2997;5.5652,1.1374,2.2092;4.7418,-.1403,3.0605;6.2177,-.4928,.4114;5.3711,-1.7627,1.2679;7.7297,-.182,2.3954;6.8835,-1.4634,3.2298;5.002,2.1255,-1.2035;4.5011,3.3052,-.0027;5.6862,2.0733,.411;2.9327,3.0687,-1.7959;-.6682,.0187,-.3413;.7607,3.1641,-2.9105;7.5841,-3.094,1.4443;8.9797,-2.3324,2.1977;8.44,-1.8036,.6084;-3.018,.969,-2.9641;-1.9699,-.21,-2.1908;-2.6426,3.2071,-.9064;-4.6638,-.4614,1.6812;-3.7715,3.6921,1.2177;-4.783,1.8473,2.5311;-4.2944,-2.8301,-1.8715;-1.4733,-3.4208,2.2389;-.312,-3.1727,.9221;-.357,-2.0316,2.2759;-5.2279,-2.0191,-4.0558;-6.561,-2.3194,-2.9172;-6.45,-.7683,-3.7656;</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">1876</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">232</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1384</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3213.1642590517 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">4.501e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.785 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">0.469 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.279 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="1.49212167"
                                 y3="-0.26879243"
                                 z3="0.89265119">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.25478651"
                                 y3="1.71894228"
                                 z3="-2.40928462">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.65665899"
                                 y3="-1.28999685"
                                 z3="2.43354611">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.89190879"
                                 y3="-1.81046073"
                                 z3="0.98455955">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.11911115"
                                 y3="-0.96943376"
                                 z3="-2.25999411">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.69678108"
                                 y3="-3.53986784"
                                 z3="-0.18322372">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.01624714"
                                 y3="0.20493943"
                                 z3="2.06287051">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.76710976"
                                 y3="0.44736191"
                                 z3="1.26621261">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.9305593"
                                 y3="-0.83423082"
                                 z3="1.41178042">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.64969951"
                                 y3="1.35681686"
                                 z3="0.2674482">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.39598749"
                                 y3="1.47918844"
                                 z3="-0.44494564">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="7.17967663"
                                 y3="-1.11495319"
                                 z3="2.23624811">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.34548767"
                                 y3="0.64054603"
                                 z3="-0.08834624">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.64533905"
                                 y3="-0.43221293"
                                 z3="1.5934834">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.77233973"
                                 y3="2.25723799"
                                 z3="-0.1448593">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.15012188"
                                 y3="2.39275187"
                                 z3="-1.47922651">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.10220076"
                                 y3="0.68391357"
                                 z3="-0.70302451">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.10449525"
                                 y3="1.59401112"
                                 z3="-1.72677731">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.9317016"
                                 y3="2.45615925"
                                 z3="-2.11091483">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="8.09665218"
                                 y3="-2.14168292"
                                 z3="1.58757692">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.31792039"
                                 y3="0.82702089"
                                 z3="-2.13864908">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.00938347"
                                 y3="1.09512649"
                                 z3="-0.82533935">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.58835315"
                                 y3="0.0558136"
                                 z3="-0.09318965">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.08907302"
                                 y3="2.39805273"
                                 z3="-0.34278277">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.21952934"
                                 y3="0.3463387"
                                 z3="1.11382735">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.55954608"
                                 y3="-1.349915"
                                 z3="-0.56195186">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.72230931"
                                 y3="2.67339947"
                                 z3="0.85624468">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.28894209"
                                 y3="1.64240668"
                                 z3="1.59063319">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.69764014"
                                 y3="-2.36392371"
                                 z3="0.08290703">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.32118885"
                                 y3="-1.78289683"
                                 z3="-1.57646363">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-0.96109638"
                                 y3="-2.66856719"
                                 z3="1.63791883">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.87208413"
                                 y3="-1.56242198"
                                 z3="-3.29969426">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.56523675"
                                 y3="1.13744427"
                                 z3="2.20923579">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.74178879"
                                 y3="-0.14031261"
                                 z3="3.06051442">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.21765062"
                                 y3="-0.49278813"
                                 z3="0.41144424">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.37106098"
                                 y3="-1.76266893"
                                 z3="1.26787133">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.72972524"
                                 y3="-0.18197484"
                                 z3="2.39544523">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.88346056"
                                 y3="-1.46343973"
                                 z3="3.22983253">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.00199248"
                                 y3="2.12550342"
                                 z3="-1.20355003">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.5011009"
                                 y3="3.30515171"
                                 z3="-0.00271293">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.68624731"
                                 y3="2.07331769"
                                 z3="0.41099219">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.93267826"
                                 y3="3.06871386"
                                 z3="-1.79593782">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.6682141"
                                 y3="0.01865541"
                                 z3="-0.34133154">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.76065837"
                                 y3="3.16411501"
                                 z3="-2.91046194">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.58407118"
                                 y3="-3.09401326"
                                 z3="1.44434904">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="8.97973934"
                                 y3="-2.33236653"
                                 z3="2.19765949">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.44001718"
                                 y3="-1.80359702"
                                 z3="0.60837962">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.01795056"
                                 y3="0.96898519"
                                 z3="-2.96409324">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.96994066"
                                 y3="-0.20996627"
                                 z3="-2.19083158">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.6426363"
                                 y3="3.20708632"
                                 z3="-0.90637463">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.66381095"
                                 y3="-0.4614275"
                                 z3="1.68120433">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.77146746"
                                 y3="3.69212944"
                                 z3="1.2177005">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.78297972"
                                 y3="1.84732478"
                                 z3="2.5310958">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.2944391"
                                 y3="-2.8301381"
                                 z3="-1.87148549">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-1.47328189"
                                 y3="-3.42081905"
                                 z3="2.23887132">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-0.31200828"
                                 y3="-3.17274768"
                                 z3="0.92205557">
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                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-0.35701322"
                                 y3="-2.0316106"
                                 z3="2.27586269">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
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                                 id="a58"
                                 x3="-5.22786601"
                                 y3="-2.0190715"
                                 z3="-4.05576384">
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                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-6.56096418"
                                 y3="-2.3193875"
                                 z3="-2.91718401">
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                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-6.44996814"
                                 y3="-0.76834745"
                                 z3="-3.76557158">
                              <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 a13" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                           <bond atomRefs2="a32 a60" order="S"/>
                           <bond atomRefs2="a32 a59" order="S"/>
                        </bondArray>
                        <formula concise="C26H28O6">
                           <atomArray count="26 28 6" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">408.2745999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C26H28O6/c1-5-6-10-21-17(2)20-13-12-19(14-24(20)32-26(21)28)31-15-18-9-7-8-11-22(18)23(16-29-3)25(27)30-4/h7-9,11-14,16H,5-6,10,15H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,32,31,12,9,27,28,24,7,25,19,16,17,21,30,10,22,18,11,8,23,26,13,29,14,6,3,5,4,2,1/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1/rA:60nOOO1OOO1CC3CC3C3CC3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s10;s9;s1s11;s1s3s8;s10;s11;s13;s2s17;s16s18;s12;s2;s21;s22;s22;s23;s23;s24;s25s27;s4s6s26;s5s26;s4;s5;s7;s7;s9;s9;s12;s12;s15;s15;s15;s16;s17;s19;s20;s20;s20;s21;s21;s24;s25;s27;s28;s30;s31;s31;s31;s32;s32;s32;/rC:1.4921,-.2688,.8927;-1.2548,1.7189,-2.4093;2.6567,-1.29,2.4335;-1.8919,-1.8105,.9846;-5.1191,-.9694,-2.26;-2.6968,-3.5399,-.1832;5.0162,.2049,2.0629;3.7671,.4474,1.2662;5.9306,-.8342,1.4118;3.6497,1.3568,.2674;2.396,1.4792,-.4449;7.1797,-1.115,2.2362;1.3455,.6405,-.0883;2.6453,-.4322,1.5935;4.7723,2.2572,-.1449;2.1501,2.3928,-1.4792;.1022,.6839,-.703;-.1045,1.594,-1.7268;.9317,2.4562,-2.1109;8.0967,-2.1417,1.5876;-2.3179,.827,-2.1386;-3.0094,1.0951,-.8253;-3.5884,.0558,-.0932;-3.0891,2.3981,-.3428;-4.2195,.3463,1.1138;-3.5595,-1.3499,-.562;-3.7223,2.6734,.8562;-4.2889,1.6424,1.5906;-2.6976,-2.3639,.0829;-4.3212,-1.7829,-1.5765;-.9611,-2.6686,1.6379;-5.8721,-1.5624,-3.2997;5.5652,1.1374,2.2092;4.7418,-.1403,3.0605;6.2177,-.4928,.4114;5.3711,-1.7627,1.2679;7.7297,-.182,2.3954;6.8835,-1.4634,3.2298;5.002,2.1255,-1.2036;4.5011,3.3052,-.0027;5.6862,2.0733,.411;2.9327,3.0687,-1.7959;-.6682,.0187,-.3413;.7607,3.1641,-2.9105;7.5841,-3.094,1.4443;8.9797,-2.3324,2.1977;8.44,-1.8036,.6084;-3.018,.969,-2.9641;-1.9699,-.21,-2.1908;-2.6426,3.2071,-.9064;-4.6638,-.4614,1.6812;-3.7715,3.6921,1.2177;-4.783,1.8473,2.5311;-4.2944,-2.8301,-1.8715;-1.4733,-3.4208,2.2389;-.312,-3.1727,.9221;-.357,-2.0316,2.2759;-5.2279,-2.0191,-4.0558;-6.561,-2.3194,-2.9172;-6.45,-.7683,-3.7656;</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">
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                        x3="5.016247"
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                        z3="1.266213"/>
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                        x3="5.930559"
                        y3="-0.834231"
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                        x3="3.6497"
                        y3="1.356817"
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                        x3="1.345488"
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                        x3="2.645339"
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                        x3="4.77234"
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                        x3="0.102201"
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                        x3="8.096652"
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                        id="a53"
                        x3="-4.78298"
                        y3="1.847325"
                        z3="2.531096"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.294439"
                        y3="-2.830138"
                        z3="-1.871485"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-1.473282"
                        y3="-3.420819"
                        z3="2.238871"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-0.312008"
                        y3="-3.172748"
                        z3="0.922056"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-0.357013"
                        y3="-2.031611"
                        z3="2.275863"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-5.227866"
                        y3="-2.019071"
                        z3="-4.055764"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-6.560964"
                        y3="-2.319388"
                        z3="-2.917184"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-6.449968"
                        y3="-0.768347"
                        z3="-3.765572"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a60" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
               </bondArray>
               <formula concise="C26H28O6">
                  <atomArray count="26 28 6" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">408.2745999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C26H28O6/c1-5-6-10-21-17(2)20-13-12-19(14-24(20)32-26(21)28)31-15-18-9-7-8-11-22(18)23(16-29-3)25(27)30-4/h7-9,11-14,16H,5-6,10,15H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,32,31,12,9,27,28,24,7,25,19,16,17,21,30,10,22,18,11,8,23,26,13,29,14,6,3,5,4,2,1/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1/rA:60nOOO1OOO1CC3CC3C3CC3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s10;s9;s1s11;s1s3s8;s10;s11;s13;s2s17;s16s18;s12;s2;s21;s22;s22;s23;s23;s24;s25s27;s4s6s26;s5s26;s4;s5;s7;s7;s9;s9;s12;s12;s15;s15;s15;s16;s17;s19;s20;s20;s20;s21;s21;s24;s25;s27;s28;s30;s31;s31;s31;s32;s32;s32;/rC:1.4921,-.2688,.8927;-1.2548,1.7189,-2.4093;2.6567,-1.29,2.4335;-1.8919,-1.8105,.9846;-5.1191,-.9694,-2.26;-2.6968,-3.5399,-.1832;5.0162,.2049,2.0629;3.7671,.4474,1.2662;5.9306,-.8342,1.4118;3.6497,1.3568,.2674;2.396,1.4792,-.4449;7.1797,-1.115,2.2362;1.3455,.6405,-.0883;2.6453,-.4322,1.5935;4.7723,2.2572,-.1449;2.1501,2.3928,-1.4792;.1022,.6839,-.703;-.1045,1.594,-1.7268;.9317,2.4562,-2.1109;8.0967,-2.1417,1.5876;-2.3179,.827,-2.1386;-3.0094,1.0951,-.8253;-3.5884,.0558,-.0932;-3.0891,2.3981,-.3428;-4.2195,.3463,1.1138;-3.5595,-1.3499,-.562;-3.7223,2.6734,.8562;-4.2889,1.6424,1.5906;-2.6976,-2.3639,.0829;-4.3212,-1.7829,-1.5765;-.9611,-2.6686,1.6379;-5.8721,-1.5624,-3.2997;5.5652,1.1374,2.2092;4.7418,-.1403,3.0605;6.2177,-.4928,.4114;5.3711,-1.7627,1.2679;7.7297,-.182,2.3954;6.8835,-1.4634,3.2298;5.002,2.1255,-1.2035;4.5011,3.3052,-.0027;5.6862,2.0733,.411;2.9327,3.0687,-1.7959;-.6682,.0187,-.3413;.7607,3.1641,-2.9105;7.5841,-3.094,1.4443;8.9797,-2.3324,2.1977;8.44,-1.8036,.6084;-3.018,.969,-2.9641;-1.9699,-.21,-2.1908;-2.6426,3.2071,-.9064;-4.6638,-.4614,1.6812;-3.7715,3.6921,1.2177;-4.783,1.8473,2.5311;-4.2944,-2.8301,-1.8715;-1.4733,-3.4208,2.2389;-.312,-3.1727,.9221;-.357,-2.0316,2.2759;-5.2279,-2.0191,-4.0558;-6.561,-2.3194,-2.9172;-6.45,-.7683,-3.7656;</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">-1459.10979558</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3213.16425905</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4672.27405463</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-8376.88018030</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3704.60612567</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2912.01464887</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1452.90485329</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00427071</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">116.000050991802</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">116.000050991802</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">232.000101983604</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-140.270130574018</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1384">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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142.6042 142.7472 143.1999 143.6752 143.9376 144.0526 144.1762 144.3224 144.3686 144.4933 144.5936 145.0006 145.3409 145.6463 145.7367 145.7633 145.7682 145.9433 146.2833 146.4664 146.6126 146.7514 147.0067 147.1384 147.3057 147.5488 147.6503 147.7829 147.8779 148.2128 148.3790 148.7702 148.8388 148.9195 149.2251 149.3030 149.5832 149.6040 150.0049 150.2852 150.5401 150.6077 150.7312 150.9014 151.2832 151.5418 151.7468 151.8365 152.2138 152.7672 152.8285 153.0300 153.1163 153.1476 153.3861 153.5027 153.5530 154.0590 154.1951 154.5003 154.5575 154.7818 154.8862 154.9971 155.2441 155.3654 155.4593 155.5696 155.8153 156.2997 156.3983 156.6863 157.0200 157.2727 157.4606 157.7075 157.7755 157.9647 158.1744 158.4687 158.8243 159.1131 159.2129 159.5386 159.8267 160.8664 160.9967 161.4407 161.6774 162.3766 163.0813 163.3858 163.7875 164.3186 164.7245 165.1806 165.3944 165.9968 166.1890 166.8624 167.4454 167.6685 168.8005 169.4638 169.9497 170.6425 171.2475 172.6469 172.7762 173.3191 174.7759 175.1818 176.4918 177.3373 178.7351 178.8781 179.6564 179.9366 181.2078 182.1975 182.5092 183.0034 183.1810 183.5815 185.5687 186.7711 186.8719 187.0756 187.2612 187.9579 188.3892 188.9511 189.2394 190.5702 190.8342 191.1314 191.9288 192.7344 193.7219 193.9801 195.4918 196.4878 197.2520 199.2361 201.0430 201.3893 203.2842 205.3548 205.6178 206.2289 207.5674 207.9269 209.3537 619.0922 621.3015 627.7579 628.3143 632.7208 633.3710 633.9678 635.5076 636.6789 636.9599 637.3997 637.7600 638.2954 639.8955 640.4048 640.6472 641.6431 642.6270 644.2104 644.9147 646.0341 646.7432 647.7937 649.3209 658.8431 660.8469 1199.5840 1200.9263 1207.8634 1209.5736 1214.6756 1214.8580</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="60">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O O O O O C C C C C C C C C C C C C C C C C C C C C C C 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 H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="60">-0.229554 -0.296798 -0.361373 -0.270342 -0.260560 -0.388705 -0.125628 0.038242 -0.123221 -0.009627 -0.021297 -0.094247 0.025175 0.315100 -0.313523 -0.079030 -0.053737 0.292268 -0.238627 -0.254007 0.077782 -0.111657 0.111206 -0.120165 -0.163763 -0.282612 -0.124025 -0.127932 0.445089 0.244510 -0.137347 -0.140016 0.082242 0.098618 0.058997 0.085167 0.049742 0.062549 0.105850 0.110684 0.090534 0.124633 0.077297 0.115812 0.076649 0.084196 0.069444 0.109409 0.106230 0.119881 0.111666 0.124370 0.123887 0.105749 0.114089 0.109100 0.125290 0.106645 0.112546 0.117148</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="60">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O O O O O C C C C C C C C C C C C C C C C C C C C C C C 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 H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="60">8.2296 8.2968 8.3614 8.2703 8.2606 8.3887 6.1256 5.9618 6.1232 6.0096 6.0213 6.0942 5.9748 5.6849 6.3135 6.0790 6.0537 5.7077 6.2386 6.2540 5.9222 6.1117 5.8888 6.1202 6.1638 6.2826 6.1240 6.1279 5.5549 5.7555 6.1373 6.1400 0.9178 0.9014 0.9410 0.9148 0.9503 0.9375 0.8942 0.8893 0.9095 0.8754 0.9227 0.8842 0.9234 0.9158 0.9306 0.8906 0.8938 0.8801 0.8883 0.8756 0.8761 0.8943 0.8859 0.8909 0.8747 0.8934 0.8875 0.8829</array>
                     <array dataType="xsd:double" dictRef="o:za" size="60">8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="60">-0.2296 -0.2968 -0.3614 -0.2703 -0.2606 -0.3887 -0.1256 0.0382 -0.1232 -0.0096 -0.0213 -0.0942 0.0252 0.3151 -0.3135 -0.0790 -0.0537 0.2923 -0.2386 -0.2540 0.0778 -0.1117 0.1112 -0.1202 -0.1638 -0.2826 -0.1240 -0.1279 0.4451 0.2445 -0.1373 -0.1400 0.0822 0.0986 0.0590 0.0852 0.0497 0.0625 0.1058 0.1107 0.0905 0.1246 0.0773 0.1158 0.0766 0.0842 0.0694 0.1094 0.1062 0.1199 0.1117 0.1244 0.1239 0.1057 0.1141 0.1091 0.1253 0.1066 0.1125 0.1171</array>
                     <array dataType="xsd:double" dictRef="o:va" size="60">2.2290 2.1144 2.1521 2.1143 2.1191 2.1306 3.8435 3.5050 3.8433 3.6884 3.7845 3.8813 4.2788 4.2915 3.9469 3.9172 3.7919 3.8403 4.1126 3.9518 3.7948 3.7156 3.5294 3.9370 4.0497 3.6312 3.9672 3.9652 4.1468 3.9422 3.8708 3.8921 1.0012 1.0287 1.0105 1.0185 1.0079 1.0095 0.9927 0.9948 1.0125 1.0018 1.0745 1.0220 1.0039 1.0061 1.0031 0.9927 1.0019 1.0204 1.0137 1.0008 1.0012 1.0320 0.9968 1.0004 1.0050 0.9856 0.9859 0.9967</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="60">2.2290 2.1144 2.1521 2.1143 2.1191 2.1306 3.8435 3.5050 3.8433 3.6884 3.7845 3.8813 4.2788 4.2915 3.9469 3.9172 3.7919 3.8403 4.1126 3.9518 3.7948 3.7156 3.5294 3.9370 4.0497 3.6312 3.9672 3.9652 4.1468 3.9422 3.8708 3.8921 1.0012 1.0287 1.0105 1.0185 1.0079 1.0095 0.9927 0.9948 1.0125 1.0018 1.0745 1.0220 1.0039 1.0061 1.0031 0.9927 1.0019 1.0204 1.0137 1.0008 1.0012 1.0320 0.9968 1.0004 1.0050 0.9856 0.9859 0.9967</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="60">0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 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="62">1.0771 1.1034 1.0653 0.9238 2.0451 1.1797 0.8807 1.1625 0.9156 1.9682 0.9082 0.9184 1.0260 0.9858 1.6170 1.0628 0.9276 1.0106 1.0019 1.0605 0.9334 1.4496 1.2941 0.9479 1.0041 1.0055 1.4430 0.9989 0.9972 1.0017 1.5799 0.9353 1.3251 0.9261 1.3502 0.9810 0.9957 0.9994 0.9949 0.8609 0.9702 1.0360 1.3287 1.4151 1.4009 0.8242 1.4483 0.9742 1.4851 0.9663 1.0432 1.8303 1.4181 0.9751 0.9745 0.9297 0.9789 0.9826 0.9809 0.9810 0.9817 0.9846</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="62">0 12 0 13 1 17 1 20 2 13 3 28 3 30 4 29 4 31 5 28 6 7 6 8 6 32 6 33 7 9 7 13 8 11 8 34 8 35 9 10 9 14 10 12 10 15 11 19 11 36 11 37 12 16 14 38 14 39 14 40 15 18 15 41 16 17 16 42 17 18 18 43 19 44 19 45 19 46 20 21 20 47 20 48 21 22 21 23 22 24 22 25 23 26 23 49 24 27 24 50 25 28 25 29 26 27 26 51 27 52 29 53 30 54 30 55 30 56 31 57 31 58 31 59</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.031565879</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1459.141361459574</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">31.96887 -32.40833 -0.43946 -3.57858 4.77335 1.19478 3.17875 -4.58255 -1.40380</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.89506</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.81687</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
