<?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="1.775754"
                        y3="-0.850084"
                        z3="0.485139"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.62479"
                        y3="2.333305"
                        z3="1.300117"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.236942"
                        y3="-2.407343"
                        z3="0.032628"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.198909"
                        y3="-0.421258"
                        z3="0.690237"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.154039"
                        y3="-2.414832"
                        z3="-0.460674"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.695865"
                        y3="-2.397263"
                        z3="1.605376"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.505079"
                        y3="-0.788801"
                        z3="0.284312"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.119284"
                        y3="-0.263788"
                        z3="0.523218"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.884971"
                        y3="-0.975179"
                        z3="-1.190647"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.800044"
                        y3="1.008005"
                        z3="0.873718"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.408595"
                        y3="1.37997"
                        z3="1.020194"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.865045"
                        y3="0.292287"
                        z3="-2.048893"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.43392"
                        y3="0.412705"
                        z3="0.80152"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.061232"
                        y3="-1.254247"
                        z3="0.325647"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.816204"
                        y3="2.087336"
                        z3="1.082197"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.954165"
                        y3="2.667041"
                        z3="1.343274"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.075509"
                        y3="0.676433"
                        z3="0.884309"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.340052"
                        y3="1.959697"
                        z3="1.198226"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.614886"
                        y3="2.958661"
                        z3="1.43358"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.506964"
                        y3="0.652143"
                        z3="-2.641931"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.638129"
                        y3="1.387137"
                        z3="1.008294"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.708343"
                        y3="1.038492"
                        z3="-0.457533"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.971543"
                        y3="-0.264916"
                        z3="-0.887654"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.511305"
                        y3="2.042831"
                        z3="-1.399508"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.016995"
                        y3="-0.528395"
                        z3="-2.254803"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.186745"
                        y3="-1.385353"
                        z3="0.058562"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.560794"
                        y3="1.767793"
                        z3="-2.754938"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.812388"
                        y3="0.474508"
                        z3="-3.185727"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.412716"
                        y3="-1.485953"
                        z3="0.868403"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-2.304875"
                        y3="-2.393068"
                        z3="0.18831"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-6.431487"
                        y3="-0.414953"
                        z3="1.393059"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-0.321159"
                        y3="-3.549041"
                        z3="-0.270331"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.24296"
                        y3="-0.138823"
                        z3="0.754979"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.600903"
                        y3="-1.755771"
                        z3="0.782335"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.245067"
                        y3="-1.737612"
                        z3="-1.640223"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.895003"
                        y3="-1.392933"
                        z3="-1.201146"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.255783"
                        y3="1.137565"
                        z3="-1.472962"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.567485"
                        y3="0.156171"
                        z3="-2.875098"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.695177"
                        y3="2.550249"
                        z3="2.062767"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.837899"
                        y3="1.730688"
                        z3="1.011648"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.692473"
                        y3="2.874573"
                        z3="0.335595"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.66742"
                        y3="3.459762"
                        z3="1.522395"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.611127"
                        y3="-0.127595"
                        z3="0.670183"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.284131"
                        y3="3.958281"
                        z3="1.68066"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.769884"
                        y3="0.910743"
                        z3="-1.883667"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.101931"
                        y3="-0.181811"
                        z3="-3.217326"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.590524"
                        y3="1.504382"
                        z3="-3.317444"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.510147"
                        y3="0.490404"
                        z3="1.623317"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.564715"
                        y3="1.865229"
                        z3="1.328351"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.303521"
                        y3="3.052784"
                        z3="-1.06955"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.220117"
                        y3="-1.538307"
                        z3="-2.586778"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.401234"
                        y3="2.561758"
                        z3="-3.472489"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-2.849363"
                        y3="0.246916"
                        z3="-4.242816"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.52022"
                        y3="-3.218549"
                        z3="0.864798"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.283537"
                        y3="-0.444052"
                        z3="2.473202"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-6.926536"
                        y3="0.513213"
                        z3="1.119715"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-7.061483"
                        y3="-1.258067"
                        z3="1.108224"/>
                  <atom elementType="H"
                        id="a58"
                        x3="0.678014"
                        y3="-3.277587"
                        z3="-0.596726"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-0.272275"
                        y3="-3.837448"
                        z3="0.782065"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-0.682024"
                        y3="-4.395747"
                        z3="-0.857683"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a29" 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 a34" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a18" 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 a48" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a29" 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 a60" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
                  <bond atomRefs2="a32 a58" 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:1.7758,-.8501,.4851;-1.6248,2.3333,1.3001;3.2369,-2.4073,.0326;-5.1989,-.4213,.6902;-1.154,-2.4148,-.4607;-4.6959,-2.3973,1.6054;5.5051,-.7888,.2843;4.1193,-.2638,.5232;5.885,-.9752,-1.1906;3.8,1.008,.8737;2.4086,1.38,1.0202;5.865,.2923,-2.0489;1.4339,.4127,.8015;3.0612,-1.2542,.3256;4.8162,2.0873,1.0822;1.9542,2.667,1.3433;.0755,.6764,.8843;-.3401,1.9597,1.1982;.6149,2.9587,1.4336;4.507,.6521,-2.6419;-2.6381,1.3871,1.0083;-2.7083,1.0385,-.4575;-2.9715,-.2649,-.8877;-2.5113,2.0428,-1.3995;-3.017,-.5284,-2.2548;-3.1867,-1.3854,.0586;-2.5608,1.7678,-2.7549;-2.8124,.4745,-3.1857;-4.4127,-1.486,.8684;-2.3049,-2.3931,.1883;-6.4315,-.415,1.3931;-.3212,-3.549,-.2703;6.243,-.1388,.755;5.6009,-1.7558,.7823;5.2451,-1.7376,-1.6402;6.895,-1.3929,-1.2011;6.2558,1.1376,-1.473;6.5675,.1562,-2.8751;4.6952,2.5502,2.0628;5.8379,1.7307,1.0116;4.6925,2.8746,.3356;2.6674,3.4598,1.5224;-.6111,-.1276,.6702;.2841,3.9583,1.6807;3.7699,.9107,-1.8837;4.1019,-.1818,-3.2173;4.5905,1.5044,-3.3174;-2.5101,.4904,1.6233;-3.5647,1.8652,1.3284;-2.3035,3.0528,-1.0696;-3.2201,-1.5383,-2.5868;-2.4012,2.5618,-3.4725;-2.8494,.2469,-4.2428;-2.5202,-3.2185,.8648;-6.2835,-.4441,2.4732;-6.9265,.5132,1.1197;-7.0615,-1.2581,1.1082;.678,-3.2776,-.5967;-.2723,-3.8374,.7821;-.682,-4.3957,-.8577;</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">3298.6707501490 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">4.460e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.783 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">0.440 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.246 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="1.77575376"
                                 y3="-0.85008381"
                                 z3="0.48513925">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.62479014"
                                 y3="2.33330494"
                                 z3="1.30011704">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.23694246"
                                 y3="-2.40734312"
                                 z3="0.03262801">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.19890938"
                                 y3="-0.42125761"
                                 z3="0.69023746">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.15403922"
                                 y3="-2.41483189"
                                 z3="-0.46067376">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.69586538"
                                 y3="-2.39726333"
                                 z3="1.60537554">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.50507929"
                                 y3="-0.78880062"
                                 z3="0.2843122">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.11928428"
                                 y3="-0.26378807"
                                 z3="0.5232177">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.88497131"
                                 y3="-0.97517926"
                                 z3="-1.19064657">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.80004403"
                                 y3="1.0080055"
                                 z3="0.8737178">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.40859492"
                                 y3="1.37996963"
                                 z3="1.02019389">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.86504503"
                                 y3="0.29228652"
                                 z3="-2.04889335">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.43392022"
                                 y3="0.41270468"
                                 z3="0.80152019">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.06123184"
                                 y3="-1.25424675"
                                 z3="0.32564701">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.81620444"
                                 y3="2.08733586"
                                 z3="1.08219721">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.95416546"
                                 y3="2.66704086"
                                 z3="1.3432743">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.07550918"
                                 y3="0.67643305"
                                 z3="0.88430899">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.34005157"
                                 y3="1.95969749"
                                 z3="1.19822599">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.61488615"
                                 y3="2.95866082"
                                 z3="1.43358042">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.50696381"
                                 y3="0.65214255"
                                 z3="-2.6419311">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.63812945"
                                 y3="1.38713653"
                                 z3="1.00829428">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.70834275"
                                 y3="1.0384919"
                                 z3="-0.45753349">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.97154319"
                                 y3="-0.26491604"
                                 z3="-0.88765354">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.51130496"
                                 y3="2.04283086"
                                 z3="-1.399508">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.0169954"
                                 y3="-0.52839526"
                                 z3="-2.25480293">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.18674525"
                                 y3="-1.38535251"
                                 z3="0.0585625">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.56079424"
                                 y3="1.76779292"
                                 z3="-2.75493849">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.81238845"
                                 y3="0.47450766"
                                 z3="-3.18572667">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.4127157"
                                 y3="-1.48595252"
                                 z3="0.86840314">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-2.30487478"
                                 y3="-2.39306791"
                                 z3="0.18831044">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.43148716"
                                 y3="-0.41495314"
                                 z3="1.39305897">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-0.32115949"
                                 y3="-3.54904143"
                                 z3="-0.27033124">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.24296044"
                                 y3="-0.1388234"
                                 z3="0.75497855">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.60090255"
                                 y3="-1.75577081"
                                 z3="0.78233509">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.24506742"
                                 y3="-1.73761174"
                                 z3="-1.64022339">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.89500251"
                                 y3="-1.39293335"
                                 z3="-1.20114583">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.25578316"
                                 y3="1.13756514"
                                 z3="-1.47296168">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.56748493"
                                 y3="0.15617123"
                                 z3="-2.87509813">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.695177"
                                 y3="2.55024928"
                                 z3="2.06276722">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.83789927"
                                 y3="1.7306875"
                                 z3="1.01164775">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.69247342"
                                 y3="2.87457317"
                                 z3="0.3355948">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.66741962"
                                 y3="3.45976168"
                                 z3="1.52239482">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.61112652"
                                 y3="-0.12759537"
                                 z3="0.67018309">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.28413107"
                                 y3="3.95828138"
                                 z3="1.68065973">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.7698841"
                                 y3="0.91074326"
                                 z3="-1.88366732">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.10193143"
                                 y3="-0.18181078"
                                 z3="-3.21732624">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.59052412"
                                 y3="1.50438233"
                                 z3="-3.31744364">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.51014688"
                                 y3="0.49040433"
                                 z3="1.62331745">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.56471537"
                                 y3="1.86522857"
                                 z3="1.3283509">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.30352134"
                                 y3="3.05278372"
                                 z3="-1.0695498">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.22011747"
                                 y3="-1.53830653"
                                 z3="-2.58677845">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.40123402"
                                 y3="2.56175797"
                                 z3="-3.47248863">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-2.84936282"
                                 y3="0.24691617"
                                 z3="-4.24281644">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.52022022"
                                 y3="-3.21854857"
                                 z3="0.86479825">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.28353693"
                                 y3="-0.44405183"
                                 z3="2.47320211">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.92653569"
                                 y3="0.51321313"
                                 z3="1.11971477">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-7.06148272"
                                 y3="-1.25806677"
                                 z3="1.10822352">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="0.67801439"
                                 y3="-3.27758681"
                                 z3="-0.59672621">
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                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-0.27227509"
                                 y3="-3.83744754"
                                 z3="0.78206513">
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                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-0.6820242"
                                 y3="-4.39574745"
                                 z3="-0.85768318">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a4 a29" 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 a34" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a18" 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 a48" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a29" 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 a60" order="S"/>
                           <bond atomRefs2="a32 a59" order="S"/>
                           <bond atomRefs2="a32 a58" 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:1.7758,-.8501,.4851;-1.6248,2.3333,1.3001;3.2369,-2.4073,.0326;-5.1989,-.4213,.6902;-1.154,-2.4148,-.4607;-4.6959,-2.3973,1.6054;5.5051,-.7888,.2843;4.1193,-.2638,.5232;5.885,-.9752,-1.1906;3.8,1.008,.8737;2.4086,1.38,1.0202;5.865,.2923,-2.0489;1.4339,.4127,.8015;3.0612,-1.2542,.3256;4.8162,2.0873,1.0822;1.9542,2.667,1.3433;.0755,.6764,.8843;-.3401,1.9597,1.1982;.6149,2.9587,1.4336;4.507,.6521,-2.6419;-2.6381,1.3871,1.0083;-2.7083,1.0385,-.4575;-2.9715,-.2649,-.8877;-2.5113,2.0428,-1.3995;-3.017,-.5284,-2.2548;-3.1867,-1.3854,.0586;-2.5608,1.7678,-2.7549;-2.8124,.4745,-3.1857;-4.4127,-1.486,.8684;-2.3049,-2.3931,.1883;-6.4315,-.415,1.3931;-.3212,-3.549,-.2703;6.243,-.1388,.755;5.6009,-1.7558,.7823;5.2451,-1.7376,-1.6402;6.895,-1.3929,-1.2011;6.2558,1.1376,-1.473;6.5675,.1562,-2.8751;4.6952,2.5502,2.0628;5.8379,1.7307,1.0116;4.6925,2.8746,.3356;2.6674,3.4598,1.5224;-.6111,-.1276,.6702;.2841,3.9583,1.6807;3.7699,.9107,-1.8837;4.1019,-.1818,-3.2173;4.5905,1.5044,-3.3174;-2.5101,.4904,1.6233;-3.5647,1.8652,1.3284;-2.3035,3.0528,-1.0695;-3.2201,-1.5383,-2.5868;-2.4012,2.5618,-3.4725;-2.8494,.2469,-4.2428;-2.5202,-3.2185,.8648;-6.2835,-.4441,2.4732;-6.9265,.5132,1.1197;-7.0615,-1.2581,1.1082;.678,-3.2776,-.5967;-.2723,-3.8374,.7821;-.682,-4.3957,-.8577;</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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                        y3="2.333305"
                        z3="1.300117"/>
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                        z3="0.032628"/>
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                        z3="0.690237"/>
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                        id="a5"
                        x3="-1.154039"
                        y3="-2.414832"
                        z3="-0.460674"/>
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                        y3="-2.397263"
                        z3="1.605376"/>
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                        x3="5.505079"
                        y3="-0.788801"
                        z3="0.284312"/>
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                        x3="4.119284"
                        y3="-0.263788"
                        z3="0.523218"/>
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                        id="a9"
                        x3="5.884971"
                        y3="-0.975179"
                        z3="-1.190647"/>
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                        id="a10"
                        x3="3.800044"
                        y3="1.008005"
                        z3="0.873718"/>
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                        id="a11"
                        x3="2.408595"
                        y3="1.37997"
                        z3="1.020194"/>
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                        id="a12"
                        x3="5.865045"
                        y3="0.292287"
                        z3="-2.048893"/>
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                        x3="1.43392"
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                        x3="3.061232"
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                        z3="0.325647"/>
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                        id="a15"
                        x3="4.816204"
                        y3="2.087336"
                        z3="1.082197"/>
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                        x3="1.954165"
                        y3="2.667041"
                        z3="1.343274"/>
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                        id="a17"
                        x3="0.075509"
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                        x3="-0.340052"
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                        z3="1.198226"/>
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                        id="a19"
                        x3="0.614886"
                        y3="2.958661"
                        z3="1.43358"/>
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                        id="a20"
                        x3="4.506964"
                        y3="0.652143"
                        z3="-2.641931"/>
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                        id="a21"
                        x3="-2.638129"
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                        z3="1.008294"/>
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                        id="a22"
                        x3="-2.708343"
                        y3="1.038492"
                        z3="-0.457533"/>
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                        id="a23"
                        x3="-2.971543"
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                        z3="-0.887654"/>
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                        id="a24"
                        x3="-2.511305"
                        y3="2.042831"
                        z3="-1.399508"/>
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                        x3="-3.016995"
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                        x3="-3.186745"
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                        id="a27"
                        x3="-2.560794"
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                        z3="-2.754938"/>
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                        x3="-4.412716"
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                        id="a31"
                        x3="-6.431487"
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                  <atom elementType="H"
                        id="a54"
                        x3="-2.52022"
                        y3="-3.218549"
                        z3="0.864798"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.283537"
                        y3="-0.444052"
                        z3="2.473202"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-6.926536"
                        y3="0.513213"
                        z3="1.119715"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-7.061483"
                        y3="-1.258067"
                        z3="1.108224"/>
                  <atom elementType="H"
                        id="a58"
                        x3="0.678014"
                        y3="-3.277587"
                        z3="-0.596726"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-0.272275"
                        y3="-3.837448"
                        z3="0.782065"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-0.682024"
                        y3="-4.395747"
                        z3="-0.857683"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a29" 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 a34" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a18" 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 a48" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a29" 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 a60" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
                  <bond atomRefs2="a32 a58" 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:1.7758,-.8501,.4851;-1.6248,2.3333,1.3001;3.2369,-2.4073,.0326;-5.1989,-.4213,.6902;-1.154,-2.4148,-.4607;-4.6959,-2.3973,1.6054;5.5051,-.7888,.2843;4.1193,-.2638,.5232;5.885,-.9752,-1.1906;3.8,1.008,.8737;2.4086,1.38,1.0202;5.865,.2923,-2.0489;1.4339,.4127,.8015;3.0612,-1.2542,.3256;4.8162,2.0873,1.0822;1.9542,2.667,1.3433;.0755,.6764,.8843;-.3401,1.9597,1.1982;.6149,2.9587,1.4336;4.507,.6521,-2.6419;-2.6381,1.3871,1.0083;-2.7083,1.0385,-.4575;-2.9715,-.2649,-.8877;-2.5113,2.0428,-1.3995;-3.017,-.5284,-2.2548;-3.1867,-1.3854,.0586;-2.5608,1.7678,-2.7549;-2.8124,.4745,-3.1857;-4.4127,-1.486,.8684;-2.3049,-2.3931,.1883;-6.4315,-.415,1.3931;-.3212,-3.549,-.2703;6.243,-.1388,.755;5.6009,-1.7558,.7823;5.2451,-1.7376,-1.6402;6.895,-1.3929,-1.2011;6.2558,1.1376,-1.473;6.5675,.1562,-2.8751;4.6952,2.5502,2.0628;5.8379,1.7307,1.0116;4.6925,2.8746,.3356;2.6674,3.4598,1.5224;-.6111,-.1276,.6702;.2841,3.9583,1.6807;3.7699,.9107,-1.8837;4.1019,-.1818,-3.2173;4.5905,1.5044,-3.3174;-2.5101,.4904,1.6233;-3.5647,1.8652,1.3284;-2.3035,3.0528,-1.0696;-3.2201,-1.5383,-2.5868;-2.4012,2.5618,-3.4725;-2.8494,.2469,-4.2428;-2.5202,-3.2185,.8648;-6.2835,-.4441,2.4732;-6.9265,.5132,1.1197;-7.0615,-1.2581,1.1082;.678,-3.2776,-.5967;-.2723,-3.8374,.7821;-.682,-4.3957,-.8577;</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">-1459.10610641</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3298.67075015</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4757.77685656</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-8547.73402284</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3789.95716628</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2912.01791967</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1452.91181326</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00426336</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">116.000211810807</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">116.000211810807</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">232.000423621613</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-140.275707906690</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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142.7357 143.1216 143.2858 143.5052 143.7805 143.8979 144.0158 144.1101 144.1457 144.2811 144.3800 144.6246 145.2284 145.6837 145.7489 145.7977 146.0378 146.2221 146.4233 146.4725 146.5699 146.6936 146.7230 147.2768 147.3428 147.4419 147.6884 148.0884 148.1848 148.3813 148.6614 149.0336 149.1169 149.3507 149.4726 149.5744 149.6328 150.1031 150.2798 150.5149 150.6239 150.8389 151.1589 151.3216 151.6029 151.6654 151.9327 152.2228 152.3387 152.3484 152.7427 153.0408 153.0737 153.1647 153.3118 153.5474 153.6915 153.7090 154.1281 154.3118 154.5278 154.8442 154.9797 155.0280 155.0748 155.2739 155.4314 155.7427 155.7862 156.1460 156.2375 156.8283 157.0875 157.2903 157.3875 157.5883 158.0595 158.2823 158.6745 158.8644 158.9257 159.2302 159.6885 160.2849 160.6341 160.9850 161.1943 161.6308 161.7357 162.2125 163.0722 163.7579 163.9575 164.0242 164.5773 165.1613 165.3374 165.9872 166.0954 167.0707 167.6490 167.8431 168.6655 169.3500 169.5714 170.6715 171.1993 172.3973 172.7653 173.1889 174.7362 175.3874 176.3365 177.5622 178.7402 179.0007 179.6070 179.7238 181.1628 182.2326 182.6162 183.0011 183.2852 183.6804 186.2670 186.5054 186.9205 187.1181 187.2854 188.2768 188.6907 189.0638 189.1518 190.6634 190.9535 191.7754 192.2287 192.4718 193.6217 193.6892 195.5993 196.4538 197.3453 198.9239 201.0613 201.8643 203.2434 205.4502 205.7015 206.1050 207.1166 208.0973 209.3378 619.4421 622.1722 628.0486 628.5210 632.8389 633.3791 633.9846 635.5945 636.3663 637.0985 637.6654 638.2955 638.6567 639.5769 640.2963 640.5543 642.3067 642.8377 643.8699 644.9183 647.0162 647.3471 647.6563 649.9560 658.8563 660.7645 1199.7212 1201.1815 1208.2905 1209.7224 1214.3686 1214.8277</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">-0.229587 -0.293210 -0.376525 -0.270975 -0.253456 -0.390716 -0.162375 0.046753 -0.120588 -0.069049 0.008772 -0.126146 0.045059 0.333344 -0.319161 -0.065227 -0.045477 0.275202 -0.233551 -0.247108 0.061002 -0.127862 0.120768 -0.114830 -0.172005 -0.264791 -0.130163 -0.123619 0.436541 0.252219 -0.143712 -0.132376 0.089288 0.097805 0.085339 0.074578 0.051836 0.077507 0.111433 0.094098 0.112156 0.124904 0.072606 0.115824 0.072513 0.081992 0.085978 0.111240 0.111881 0.118318 0.113317 0.123850 0.123268 0.103579 0.109372 0.114123 0.113976 0.131879 0.095095 0.115094</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 8.2932 8.3765 8.2710 8.2535 8.3907 6.1624 5.9532 6.1206 6.0690 5.9912 6.1261 5.9549 5.6667 6.3192 6.0652 6.0455 5.7248 6.2336 6.2471 5.9390 6.1279 5.8792 6.1148 6.1720 6.2648 6.1302 6.1236 5.5635 5.7478 6.1437 6.1324 0.9107 0.9022 0.9147 0.9254 0.9482 0.9225 0.8886 0.9059 0.8878 0.8751 0.9274 0.8842 0.9275 0.9180 0.9140 0.8888 0.8881 0.8817 0.8867 0.8761 0.8767 0.8964 0.8906 0.8859 0.8860 0.8681 0.9049 0.8849</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 -0.2932 -0.3765 -0.2710 -0.2535 -0.3907 -0.1624 0.0468 -0.1206 -0.0690 0.0088 -0.1261 0.0451 0.3333 -0.3192 -0.0652 -0.0455 0.2752 -0.2336 -0.2471 0.0610 -0.1279 0.1208 -0.1148 -0.1720 -0.2648 -0.1302 -0.1236 0.4365 0.2522 -0.1437 -0.1324 0.0893 0.0978 0.0853 0.0746 0.0518 0.0775 0.1114 0.0941 0.1122 0.1249 0.0726 0.1158 0.0725 0.0820 0.0860 0.1112 0.1119 0.1183 0.1133 0.1239 0.1233 0.1036 0.1094 0.1141 0.1140 0.1319 0.0951 0.1151</array>
                     <array dataType="xsd:double" dictRef="o:va" size="60">2.2254 2.1177 2.1382 2.1151 2.1324 2.1278 3.8990 3.4052 3.8417 3.6397 3.7479 3.8821 4.2597 4.2578 3.9314 3.9070 3.7955 3.8733 4.1074 3.9177 3.8238 3.6965 3.5103 3.9341 4.0400 3.6045 3.9680 3.9599 4.1557 3.9129 3.9061 3.8607 0.9996 1.0206 1.0195 1.0093 1.0052 1.0044 0.9988 1.0176 0.9899 1.0010 1.0496 1.0217 1.0065 1.0070 1.0068 0.9985 0.9914 1.0191 1.0136 1.0009 1.0013 1.0355 0.9946 0.9939 0.9963 1.0122 0.9928 0.9874</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="60">2.2254 2.1177 2.1382 2.1151 2.1324 2.1278 3.8990 3.4052 3.8417 3.6397 3.7479 3.8821 4.2597 4.2578 3.9314 3.9070 3.7955 3.8733 4.1074 3.9177 3.8238 3.6965 3.5103 3.9341 4.0400 3.6045 3.9680 3.9599 4.1557 3.9129 3.9061 3.8607 0.9996 1.0206 1.0195 1.0093 1.0052 1.0044 0.9988 1.0176 0.9899 1.0010 1.0496 1.0217 1.0065 1.0070 1.0068 0.9985 0.9914 1.0191 1.0136 1.0009 1.0013 1.0355 0.9946 0.9939 0.9963 1.0122 0.9928 0.9874</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">1.0706 1.1071 1.0813 0.9125 2.0274 1.1806 0.9040 1.1782 0.8946 1.9626 0.9165 0.9164 1.0355 0.9877 1.5353 1.0749 0.9107 1.0123 1.0042 1.0446 0.9517 1.4526 1.2849 0.9371 1.0043 1.0008 1.4359 0.9969 1.0025 0.9980 1.5836 0.9345 1.3285 0.9360 1.3469 0.9788 0.9852 0.9960 0.9969 0.8660 1.0353 0.9748 1.3040 1.4284 1.4043 0.8562 1.4433 0.9742 1.4791 0.9671 1.0580 1.7763 1.4198 0.9753 0.9744 0.9358 0.9808 0.9853 0.9806 0.9775 0.9807 0.9812</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">-0.034252910</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1459.140359318658</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">25.22508 -24.89421 0.33087 3.67048 -2.50414 1.16634 -9.76343 9.64670 -0.11673</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.21797</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.09583</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
