<?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="1.78582"
                        y3="-1.256118"
                        z3="1.440949"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.154674"
                        y3="1.205566"
                        z3="1.593606"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.547635"
                        y3="-2.536917"
                        z3="1.500751"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.421109"
                        y3="-2.014173"
                        z3="1.462773"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.050592"
                        y3="-0.977123"
                        z3="-1.607493"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.942805"
                        y3="-0.460806"
                        z3="0.954686"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.022908"
                        y3="-1.09674"
                        z3="-0.442158"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.638058"
                        y3="-0.71229"
                        z3="-0.009655"/>
                  <atom elementType="C"
                        id="a9"
                        x3="6.090636"
                        y3="-0.439838"
                        z3="0.433408"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.990104"
                        y3="0.404754"
                        z3="-0.433629"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.676944"
                        y3="0.705955"
                        z3="0.089431"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.507871"
                        y3="-0.809986"
                        z3="0.022332"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.105336"
                        y3="-0.163959"
                        z3="1.016232"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.030865"
                        y3="-1.561653"
                        z3="0.999277"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.57318"
                        y3="1.355598"
                        z3="-1.426294"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.923126"
                        y3="1.823333"
                        z3="-0.279552"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.165855"
                        y3="0.017824"
                        z3="1.525663"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.903668"
                        y3="1.118087"
                        z3="1.106676"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.345239"
                        y3="2.039373"
                        z3="0.215295"/>
                  <atom elementType="C"
                        id="a20"
                        x3="8.556289"
                        y3="-0.125105"
                        z3="0.885069"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.062574"
                        y3="2.120778"
                        z3="1.003827"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.331182"
                        y3="1.898889"
                        z3="-0.465791"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.315671"
                        y3="0.643341"
                        z3="-1.088541"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.632219"
                        y3="3.028893"
                        z3="-1.22264"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.593487"
                        y3="0.569201"
                        z3="-2.454357"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.99447"
                        y3="-0.608164"
                        z3="-0.365054"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.91678"
                        y3="2.939136"
                        z3="-2.575254"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.892369"
                        y3="1.699601"
                        z3="-3.196913"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.879127"
                        y3="-1.003826"
                        z3="0.728291"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-1.912329"
                        y3="-1.349452"
                        z3="-0.672035"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.237749"
                        y3="-2.465053"
                        z3="2.541892"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-0.004373"
                        y3="-1.900123"
                        z3="-1.902863"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.136868"
                        y3="-2.181349"
                        z3="-0.405198"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.183843"
                        y3="-0.81844"
                        z3="-1.484397"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.928078"
                        y3="-0.722093"
                        z3="1.478234"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.970415"
                        y3="0.647406"
                        z3="0.387979"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.632703"
                        y3="-1.895176"
                        z3="0.081356"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.662576"
                        y3="-0.541375"
                        z3="-1.026903"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.922698"
                        y3="1.44713"
                        z3="-2.297691"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.661448"
                        y3="2.352509"
                        z3="-0.99133"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.557486"
                        y3="1.059563"
                        z3="-1.77402"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.331694"
                        y3="2.542788"
                        z3="-0.975471"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.590482"
                        y3="-0.699976"
                        z3="2.216601"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.882488"
                        y3="2.921291"
                        z3="-0.101219"/>
                  <atom elementType="H"
                        id="a45"
                        x3="8.443047"
                        y3="-0.397536"
                        z3="1.936089"/>
                  <atom elementType="H"
                        id="a46"
                        x3="8.474653"
                        y3="0.961419"
                        z3="0.81768"/>
                  <atom elementType="H"
                        id="a47"
                        x3="9.567941"
                        y3="-0.397617"
                        z3="0.58239"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.982297"
                        y3="2.007445"
                        z3="1.578653"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.722352"
                        y3="3.148976"
                        z3="1.16097"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.628733"
                        y3="4.000262"
                        z3="-0.741943"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.588356"
                        y3="-0.399239"
                        z3="-2.938358"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.144238"
                        y3="3.833275"
                        z3="-3.140581"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.103566"
                        y3="1.611522"
                        z3="-4.254354"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-1.697278"
                        y3="-2.281653"
                        z3="-0.157922"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-5.213184"
                        y3="-2.806879"
                        z3="2.196695"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-3.706034"
                        y3="-3.300362"
                        z3="2.988492"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-4.370705"
                        y3="-1.685878"
                        z3="3.292345"/>
                  <atom elementType="H"
                        id="a58"
                        x3="0.705255"
                        y3="-1.382405"
                        z3="-2.542369"/>
                  <atom elementType="H"
                        id="a59"
                        x3="0.504977"
                        y3="-2.232105"
                        z3="-0.996992"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-0.394635"
                        y3="-2.769853"
                        z3="-2.433634"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a12" 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 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
                  <bond atomRefs2="a32 a60" 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:1.7858,-1.2561,1.4409;-2.1547,1.2056,1.5936;3.5476,-2.5369,1.5008;-3.4211,-2.0142,1.4628;-1.0506,-.9771,-1.6075;-4.9428,-.4608,.9547;5.0229,-1.0967,-.4422;3.6381,-.7123,-.0097;6.0906,-.4398,.4334;2.9901,.4048,-.4336;1.6769,.706,.0894;7.5079,-.81,.0223;1.1053,-.164,1.0162;3.0309,-1.5617,.9993;3.5732,1.3556,-1.4263;.9231,1.8233,-.2796;-.1659,.0178,1.5257;-.9037,1.1181,1.1067;-.3452,2.0394,.2153;8.5563,-.1251,.8851;-3.0626,2.1208,1.0038;-3.3312,1.8989,-.4658;-3.3157,.6433,-1.0885;-3.6322,3.0289,-1.2226;-3.5935,.5692,-2.4544;-2.9945,-.6082,-.3651;-3.9168,2.9391,-2.5753;-3.8924,1.6996,-3.1969;-3.8791,-1.0038,.7283;-1.9123,-1.3495,-.672;-4.2377,-2.4651,2.5419;-.0044,-1.9001,-1.9029;5.1369,-2.1813,-.4052;5.1838,-.8184,-1.4844;5.9281,-.7221,1.4782;5.9704,.6474,.388;7.6327,-1.8952,.0814;7.6626,-.5414,-1.0269;2.9227,1.4471,-2.2977;3.6614,2.3525,-.9913;4.5575,1.0596,-1.774;1.3317,2.5428,-.9755;-.5905,-.7,2.2166;-.8825,2.9213,-.1012;8.443,-.3975,1.9361;8.4747,.9614,.8177;9.5679,-.3976,.5824;-3.9823,2.0074,1.5787;-2.7224,3.149,1.161;-3.6287,4.0003,-.7419;-3.5884,-.3992,-2.9384;-4.1442,3.8333,-3.1406;-4.1036,1.6115,-4.2544;-1.6973,-2.2817,-.1579;-5.2132,-2.8069,2.1967;-3.706,-3.3004,2.9885;-4.3707,-1.6859,3.2923;.7053,-1.3824,-2.5424;.505,-2.2321,-.997;-.3946,-2.7699,-2.4336;</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">3327.0209233517 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">3.996e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.491 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">0.446 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.947 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="1.78582033"
                                 y3="-1.25611799"
                                 z3="1.44094913">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.15467365"
                                 y3="1.20556623"
                                 z3="1.59360573">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.54763473"
                                 y3="-2.53691729"
                                 z3="1.5007508">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.42110936"
                                 y3="-2.01417254"
                                 z3="1.46277269">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.05059194"
                                 y3="-0.97712344"
                                 z3="-1.60749286">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.94280511"
                                 y3="-0.46080598"
                                 z3="0.95468637">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.02290812"
                                 y3="-1.09674027"
                                 z3="-0.44215839">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.63805815"
                                 y3="-0.71228969"
                                 z3="-0.00965546">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.09063572"
                                 y3="-0.43983806"
                                 z3="0.43340836">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.99010447"
                                 y3="0.4047545"
                                 z3="-0.43362857">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.6769436"
                                 y3="0.70595517"
                                 z3="0.08943118">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="7.50787077"
                                 y3="-0.80998637"
                                 z3="0.0223319">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.10533629"
                                 y3="-0.16395919"
                                 z3="1.01623188">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.03086506"
                                 y3="-1.56165276"
                                 z3="0.99927655">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.57318025"
                                 y3="1.35559801"
                                 z3="-1.42629434">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.92312625"
                                 y3="1.82333305"
                                 z3="-0.27955167">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.16585526"
                                 y3="0.01782429"
                                 z3="1.52566269">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.90366844"
                                 y3="1.11808702"
                                 z3="1.10667552">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.34523864"
                                 y3="2.03937252"
                                 z3="0.21529505">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="8.55628854"
                                 y3="-0.12510488"
                                 z3="0.88506882">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.06257388"
                                 y3="2.12077839"
                                 z3="1.0038273">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.33118211"
                                 y3="1.89888855"
                                 z3="-0.46579053">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.31567051"
                                 y3="0.64334136"
                                 z3="-1.08854079">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.63221917"
                                 y3="3.02889333"
                                 z3="-1.22263952">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.59348685"
                                 y3="0.56920082"
                                 z3="-2.45435651">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.99447033"
                                 y3="-0.60816352"
                                 z3="-0.3650539">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.91678048"
                                 y3="2.93913559"
                                 z3="-2.57525399">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.89236866"
                                 y3="1.69960119"
                                 z3="-3.19691251">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.87912658"
                                 y3="-1.00382633"
                                 z3="0.72829116">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-1.91232891"
                                 y3="-1.34945207"
                                 z3="-0.67203498">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.23774873"
                                 y3="-2.46505336"
                                 z3="2.54189158">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-0.00437334"
                                 y3="-1.90012287"
                                 z3="-1.90286294">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.13686833"
                                 y3="-2.18134898"
                                 z3="-0.40519817">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.1838426"
                                 y3="-0.81844004"
                                 z3="-1.48439659">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.92807779"
                                 y3="-0.72209348"
                                 z3="1.47823402">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.97041484"
                                 y3="0.64740613"
                                 z3="0.38797906">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.63270293"
                                 y3="-1.89517553"
                                 z3="0.08135553">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.66257599"
                                 y3="-0.54137518"
                                 z3="-1.02690286">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.92269764"
                                 y3="1.44712991"
                                 z3="-2.29769116">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.66144805"
                                 y3="2.3525091"
                                 z3="-0.99132983">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.55748622"
                                 y3="1.05956251"
                                 z3="-1.77401999">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.33169429"
                                 y3="2.54278769"
                                 z3="-0.97547076">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.59048249"
                                 y3="-0.69997601"
                                 z3="2.21660133">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.882488"
                                 y3="2.92129136"
                                 z3="-0.1012189">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.44304658"
                                 y3="-0.39753622"
                                 z3="1.93608949">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="8.47465263"
                                 y3="0.96141926"
                                 z3="0.8176805">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="9.56794072"
                                 y3="-0.39761703"
                                 z3="0.58238993">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.98229726"
                                 y3="2.00744481"
                                 z3="1.57865284">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.72235233"
                                 y3="3.14897555"
                                 z3="1.16097014">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.6287332"
                                 y3="4.00026166"
                                 z3="-0.74194294">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.58835595"
                                 y3="-0.39923938"
                                 z3="-2.93835837">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.14423784"
                                 y3="3.83327462"
                                 z3="-3.14058089">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.10356644"
                                 y3="1.61152224"
                                 z3="-4.2543544">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.6972779"
                                 y3="-2.28165294"
                                 z3="-0.15792224">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.21318405"
                                 y3="-2.8068793"
                                 z3="2.19669467">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-3.70603377"
                                 y3="-3.30036194"
                                 z3="2.98849221">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-4.37070454"
                                 y3="-1.68587816"
                                 z3="3.29234512">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="0.70525529"
                                 y3="-1.38240493"
                                 z3="-2.54236896">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="0.50497719"
                                 y3="-2.23210544"
                                 z3="-0.99699222">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-0.39463526"
                                 y3="-2.7698531"
                                 z3="-2.43363442">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a12" 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 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                           <bond atomRefs2="a32 a59" order="S"/>
                           <bond atomRefs2="a32 a60" 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:1.7858,-1.2561,1.4409;-2.1547,1.2056,1.5936;3.5476,-2.5369,1.5008;-3.4211,-2.0142,1.4628;-1.0506,-.9771,-1.6075;-4.9428,-.4608,.9547;5.0229,-1.0967,-.4422;3.6381,-.7123,-.0097;6.0906,-.4398,.4334;2.9901,.4048,-.4336;1.6769,.706,.0894;7.5079,-.81,.0223;1.1053,-.164,1.0162;3.0309,-1.5617,.9993;3.5732,1.3556,-1.4263;.9231,1.8233,-.2796;-.1659,.0178,1.5257;-.9037,1.1181,1.1067;-.3452,2.0394,.2153;8.5563,-.1251,.8851;-3.0626,2.1208,1.0038;-3.3312,1.8989,-.4658;-3.3157,.6433,-1.0885;-3.6322,3.0289,-1.2226;-3.5935,.5692,-2.4544;-2.9945,-.6082,-.3651;-3.9168,2.9391,-2.5753;-3.8924,1.6996,-3.1969;-3.8791,-1.0038,.7283;-1.9123,-1.3495,-.672;-4.2377,-2.4651,2.5419;-.0044,-1.9001,-1.9029;5.1369,-2.1813,-.4052;5.1838,-.8184,-1.4844;5.9281,-.7221,1.4782;5.9704,.6474,.388;7.6327,-1.8952,.0814;7.6626,-.5414,-1.0269;2.9227,1.4471,-2.2977;3.6614,2.3525,-.9913;4.5575,1.0596,-1.774;1.3317,2.5428,-.9755;-.5905,-.7,2.2166;-.8825,2.9213,-.1012;8.443,-.3975,1.9361;8.4747,.9614,.8177;9.5679,-.3976,.5824;-3.9823,2.0074,1.5787;-2.7224,3.149,1.161;-3.6287,4.0003,-.7419;-3.5884,-.3992,-2.9384;-4.1442,3.8333,-3.1406;-4.1036,1.6115,-4.2544;-1.6973,-2.2817,-.1579;-5.2132,-2.8069,2.1967;-3.706,-3.3004,2.9885;-4.3707,-1.6859,3.2923;.7053,-1.3824,-2.5424;.505,-2.2321,-.997;-.3946,-2.7699,-2.4336;</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 cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "WATER"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
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                        id="a1"
                        x3="1.78582"
                        y3="-1.256118"
                        z3="1.440949"/>
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                        x3="-2.154674"
                        y3="1.205566"
                        z3="1.593606"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.547635"
                        y3="-2.536917"
                        z3="1.500751"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.421109"
                        y3="-2.014173"
                        z3="1.462773"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.050592"
                        y3="-0.977123"
                        z3="-1.607493"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.942805"
                        y3="-0.460806"
                        z3="0.954686"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.022908"
                        y3="-1.09674"
                        z3="-0.442158"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.638058"
                        y3="-0.71229"
                        z3="-0.009655"/>
                  <atom elementType="C"
                        id="a9"
                        x3="6.090636"
                        y3="-0.439838"
                        z3="0.433408"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.990104"
                        y3="0.404754"
                        z3="-0.433629"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.676944"
                        y3="0.705955"
                        z3="0.089431"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.507871"
                        y3="-0.809986"
                        z3="0.022332"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.105336"
                        y3="-0.163959"
                        z3="1.016232"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.030865"
                        y3="-1.561653"
                        z3="0.999277"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.57318"
                        y3="1.355598"
                        z3="-1.426294"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.923126"
                        y3="1.823333"
                        z3="-0.279552"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.165855"
                        y3="0.017824"
                        z3="1.525663"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.903668"
                        y3="1.118087"
                        z3="1.106676"/>
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                        id="a19"
                        x3="-0.345239"
                        y3="2.039373"
                        z3="0.215295"/>
                  <atom elementType="C"
                        id="a20"
                        x3="8.556289"
                        y3="-0.125105"
                        z3="0.885069"/>
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                        id="a21"
                        x3="-3.062574"
                        y3="2.120778"
                        z3="1.003827"/>
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                        id="a22"
                        x3="-3.331182"
                        y3="1.898889"
                        z3="-0.465791"/>
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                        id="a23"
                        x3="-3.315671"
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                        z3="-1.088541"/>
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                        id="a24"
                        x3="-3.632219"
                        y3="3.028893"
                        z3="-1.22264"/>
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                        id="a25"
                        x3="-3.593487"
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                        z3="-2.454357"/>
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                        id="a26"
                        x3="-2.99447"
                        y3="-0.608164"
                        z3="-0.365054"/>
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                        id="a27"
                        x3="-3.91678"
                        y3="2.939136"
                        z3="-2.575254"/>
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                        id="a28"
                        x3="-3.892369"
                        y3="1.699601"
                        z3="-3.196913"/>
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                        id="a29"
                        x3="-3.879127"
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                        z3="0.728291"/>
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                        x3="-1.912329"
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                        x3="-4.237749"
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                        x3="-0.004373"
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                        z3="-1.902863"/>
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                        y3="-2.181349"
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                        z3="-1.484397"/>
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                        id="a36"
                        x3="5.970415"
                        y3="0.647406"
                        z3="0.387979"/>
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                        id="a37"
                        x3="7.632703"
                        y3="-1.895176"
                        z3="0.081356"/>
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                        id="a38"
                        x3="7.662576"
                        y3="-0.541375"
                        z3="-1.026903"/>
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                        id="a39"
                        x3="2.922698"
                        y3="1.44713"
                        z3="-2.297691"/>
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                        id="a40"
                        x3="3.661448"
                        y3="2.352509"
                        z3="-0.99133"/>
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                        id="a41"
                        x3="4.557486"
                        y3="1.059563"
                        z3="-1.77402"/>
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                        id="a42"
                        x3="1.331694"
                        y3="2.542788"
                        z3="-0.975471"/>
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                        id="a43"
                        x3="-0.590482"
                        y3="-0.699976"
                        z3="2.216601"/>
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                        id="a44"
                        x3="-0.882488"
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                        z3="-0.101219"/>
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                        id="a45"
                        x3="8.443047"
                        y3="-0.397536"
                        z3="1.936089"/>
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                        id="a46"
                        x3="8.474653"
                        y3="0.961419"
                        z3="0.81768"/>
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                        id="a47"
                        x3="9.567941"
                        y3="-0.397617"
                        z3="0.58239"/>
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                        id="a48"
                        x3="-3.982297"
                        y3="2.007445"
                        z3="1.578653"/>
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                        id="a49"
                        x3="-2.722352"
                        y3="3.148976"
                        z3="1.16097"/>
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                        id="a50"
                        x3="-3.628733"
                        y3="4.000262"
                        z3="-0.741943"/>
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                        id="a51"
                        x3="-3.588356"
                        y3="-0.399239"
                        z3="-2.938358"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.144238"
                        y3="3.833275"
                        z3="-3.140581"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.103566"
                        y3="1.611522"
                        z3="-4.254354"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-1.697278"
                        y3="-2.281653"
                        z3="-0.157922"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-5.213184"
                        y3="-2.806879"
                        z3="2.196695"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-3.706034"
                        y3="-3.300362"
                        z3="2.988492"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-4.370705"
                        y3="-1.685878"
                        z3="3.292345"/>
                  <atom elementType="H"
                        id="a58"
                        x3="0.705255"
                        y3="-1.382405"
                        z3="-2.542369"/>
                  <atom elementType="H"
                        id="a59"
                        x3="0.504977"
                        y3="-2.232105"
                        z3="-0.996992"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-0.394635"
                        y3="-2.769853"
                        z3="-2.433634"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a12" 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 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
                  <bond atomRefs2="a32 a60" 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:1.7858,-1.2561,1.4409;-2.1547,1.2056,1.5936;3.5476,-2.5369,1.5008;-3.4211,-2.0142,1.4628;-1.0506,-.9771,-1.6075;-4.9428,-.4608,.9547;5.0229,-1.0967,-.4422;3.6381,-.7123,-.0097;6.0906,-.4398,.4334;2.9901,.4048,-.4336;1.6769,.706,.0894;7.5079,-.81,.0223;1.1053,-.164,1.0162;3.0309,-1.5617,.9993;3.5732,1.3556,-1.4263;.9231,1.8233,-.2796;-.1659,.0178,1.5257;-.9037,1.1181,1.1067;-.3452,2.0394,.2153;8.5563,-.1251,.8851;-3.0626,2.1208,1.0038;-3.3312,1.8989,-.4658;-3.3157,.6433,-1.0885;-3.6322,3.0289,-1.2226;-3.5935,.5692,-2.4544;-2.9945,-.6082,-.3651;-3.9168,2.9391,-2.5753;-3.8924,1.6996,-3.1969;-3.8791,-1.0038,.7283;-1.9123,-1.3495,-.672;-4.2377,-2.4651,2.5419;-.0044,-1.9001,-1.9029;5.1369,-2.1813,-.4052;5.1838,-.8184,-1.4844;5.9281,-.7221,1.4782;5.9704,.6474,.388;7.6327,-1.8952,.0814;7.6626,-.5414,-1.0269;2.9227,1.4471,-2.2977;3.6614,2.3525,-.9913;4.5575,1.0596,-1.774;1.3317,2.5428,-.9755;-.5905,-.7,2.2166;-.8825,2.9213,-.1012;8.443,-.3975,1.9361;8.4747,.9614,.8177;9.5679,-.3976,.5824;-3.9823,2.0074,1.5787;-2.7224,3.149,1.161;-3.6287,4.0003,-.7419;-3.5884,-.3992,-2.9384;-4.1442,3.8333,-3.1406;-4.1036,1.6115,-4.2544;-1.6973,-2.2817,-.1579;-5.2132,-2.8069,2.1967;-3.706,-3.3004,2.9885;-4.3707,-1.6859,3.2923;.7053,-1.3824,-2.5424;.505,-2.2321,-.997;-.3946,-2.7699,-2.4336;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">78.3550</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="3">O C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="3"
                            units="nonsi:angstrom">1.5200 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WATER</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3323</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3483</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2909.9909</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1647.3217</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.8s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1459.12505009</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3327.02092335</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4786.14597344</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-8605.19933521</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3819.05336178</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.05598691</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2911.97779495</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1452.85274486</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00431723</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">116.000307821184</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">116.000307821184</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">232.000615642369</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-140.278532428967</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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 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757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 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93.1254 93.2252 93.3111 93.4584 93.5421 93.6484 93.6987 93.7831 93.9229 94.0115 94.2053 94.3022 94.3866 94.5444 94.6536 94.7836 94.8407 94.9213 94.9696 95.0035 95.1592 95.2408 95.4047 95.5370 95.6743 95.7487 95.8831 95.9529 96.1018 96.2669 96.3014 96.5798 96.7461 96.8136 96.9299 97.1145 97.2051 97.2873 97.3862 97.6211 97.6935 97.8014 97.8949 98.0874 98.1760 98.3748 98.4896 98.5502 98.6125 98.7181 98.7696 98.9169 99.1112 99.1546 99.2476 99.3010 99.3484 99.5780 99.6194 99.7695 99.9174 99.9605 100.0480 100.1494 100.2551 100.3689 100.4876 100.7347 100.7743 100.9293 101.0578 101.2209 101.2671 101.4255 101.6833 101.8395 102.0857 102.0963 102.2937 102.4159 102.4780 102.5709 102.6756 102.8295 103.0081 103.0645 103.2182 103.3065 103.4329 103.5867 103.6930 103.8131 104.0086 104.1555 104.3661 104.4901 104.6365 104.7156 104.8416 104.9277 105.0744 105.2594 105.3223 105.3958 105.5961 105.6945 106.1267 106.2377 106.4119 106.5567 106.6585 106.7549 106.9221 107.0963 107.1214 107.3302 107.4329 107.5867 107.6618 107.8190 107.8238 108.0296 108.0844 108.1597 108.2609 108.5764 108.6115 108.6868 108.8178 109.0325 109.1388 109.2133 109.2357 109.3840 109.4391 109.6058 109.7020 109.7917 110.0103 110.1369 110.4246 110.4651 110.6305 110.8585 111.0221 111.1445 111.3064 111.4525 111.5567 111.6837 111.7893 111.9235 112.0620 112.2724 112.3017 112.4881 112.5866 112.6443 112.7565 113.0381 113.1495 113.1718 113.2670 113.4864 113.5306 113.6931 113.8291 113.9674 114.1249 114.2619 114.3031 114.3214 114.3651 114.4405 114.5802 114.7891 114.8959 114.9654 115.1870 115.2295 115.4727 115.6206 115.6732 115.8348 115.9637 116.2065 116.2727 116.3559 116.5167 116.6315 116.7296 116.8932 117.0199 117.1410 117.3531 117.4979 117.6406 117.7482 117.7913 117.9457 118.0421 118.1420 118.2248 118.3648 118.4936 118.6654 118.6889 118.9462 119.0673 119.1220 119.1317 119.2673 119.2993 119.4767 119.7146 119.8442 119.9050 119.9710 120.1790 120.2267 120.4457 120.4913 120.6583 120.7794 120.9039 121.1299 121.1757 121.3515 121.5394 121.7052 121.7959 122.0371 122.1244 122.3737 122.4429 122.5913 122.8121 122.9562 123.2560 123.3328 123.5519 123.6883 124.0415 124.0765 124.5074 124.6621 124.7910 125.0057 125.1070 125.1421 125.2993 125.4785 125.6332 125.9557 126.4303 126.5705 126.6851 126.8858 126.9111 127.2561 127.3289 127.5130 127.5858 128.0156 128.2528 128.2941 128.4590 128.5888 128.8114 128.9886 129.3031 129.4870 129.5247 129.6793 130.0308 130.1637 130.3959 130.5448 130.7149 130.8786 130.9907 131.1546 131.2549 131.4248 131.8646 131.9625 132.1893 132.2072 132.5682 132.7449 132.8073 133.0408 133.1845 133.4092 133.5337 133.8056 133.9959 134.1666 134.3767 134.4163 134.8717 135.0326 135.2130 135.4169 135.7806 135.8896 136.0134 136.2934 136.4600 136.5977 137.0696 137.1924 137.5066 137.5269 137.8898 138.2462 138.2726 138.3706 138.5203 138.7918 138.9155 139.1712 139.5856 139.8552 139.9848 140.1776 140.3697 140.6353 140.9215 141.0044 141.0604 141.3012 141.4259 141.5597 141.6696 142.0226 142.1416 142.5203 142.7137 142.7338 142.7870 143.1370 143.4276 143.5209 143.7584 143.9644 144.0551 144.1706 144.2481 144.5091 144.6784 144.9771 145.0850 145.3557 145.8068 145.9011 146.0417 146.2958 146.5013 146.5351 146.9061 147.1178 147.2881 147.3542 147.6224 147.8019 147.8763 148.0762 148.3300 148.4023 148.6729 148.9265 149.0559 149.2665 149.3142 149.4338 149.7798 150.0101 150.0881 150.2253 150.5148 150.8911 151.1012 151.1316 151.6187 151.7836 151.9703 152.1023 152.2566 152.3304 152.6767 152.8293 153.0648 153.2007 153.3576 153.4038 153.7746 153.9534 154.2169 154.4931 154.5472 154.9529 155.0544 155.1355 155.3385 155.5365 155.7728 155.8541 155.9031 156.2403 156.3763 156.7498 156.9628 157.2125 157.4996 157.9303 158.0736 158.2111 158.5185 158.6488 158.8562 159.0645 159.4434 159.7495 159.9431 160.5434 161.0933 161.1424 161.6429 162.2978 162.9370 163.1486 163.4227 163.8977 164.2431 164.5219 165.2826 165.8592 166.1861 166.7269 167.3294 167.6275 168.2828 168.6283 169.2098 170.4400 171.7454 172.1145 172.4486 172.4981 173.8647 174.6436 176.5738 177.7592 177.9853 178.4211 178.6089 179.1050 181.0786 182.1269 182.5787 182.7683 183.0333 183.5254 185.2116 186.1689 186.5184 187.5426 188.1839 188.2288 189.0540 189.2368 189.8029 190.3878 190.8823 191.1157 192.1260 192.4947 193.8578 194.0333 194.4573 195.3527 196.2522 199.0394 200.0775 201.7301 203.5379 204.7566 204.7958 206.7569 207.1372 207.7121 209.6506 619.7658 622.5908 627.9680 629.3739 632.8959 633.6585 634.0366 635.4107 636.3708 637.0419 637.3731 638.0570 638.3764 639.5470 639.7281 640.4595 641.9668 642.3869 645.0040 645.9730 646.1622 646.5203 648.4366 649.9967 658.9187 660.0702 1199.7525 1200.1971 1208.7608 1210.1336 1214.5098 1215.4566</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">-0.241798 -0.330602 -0.490842 -0.297731 -0.296768 -0.515648 -0.111671 -0.022575 -0.133045 -0.008155 -0.040400 -0.090185 0.149033 0.425401 -0.285160 -0.118115 -0.261243 0.352157 -0.217444 -0.278142 0.097050 -0.168816 0.074006 -0.134083 -0.205565 -0.091358 -0.171697 -0.158365 0.475420 0.161859 -0.132630 -0.143553 0.087701 0.096764 0.077358 0.074355 0.059395 0.059009 0.118783 0.118627 0.100344 0.156637 0.130538 0.142532 0.078505 0.078388 0.090302 0.126565 0.123214 0.141047 0.145630 0.161062 0.159980 0.138472 0.118548 0.125049 0.116219 0.128574 0.114977 0.142087</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">8.2418 8.3306 8.4908 8.2977 8.2968 8.5156 6.1117 6.0226 6.1330 6.0082 6.0404 6.0902 5.8510 5.5746 6.2852 6.1181 6.2612 5.6478 6.2174 6.2781 5.9029 6.1688 5.9260 6.1341 6.2056 6.0914 6.1717 6.1584 5.5246 5.8381 6.1326 6.1436 0.9123 0.9032 0.9226 0.9256 0.9406 0.9410 0.8812 0.8814 0.8997 0.8434 0.8695 0.8575 0.9215 0.9216 0.9097 0.8734 0.8768 0.8590 0.8544 0.8389 0.8400 0.8615 0.8815 0.8750 0.8838 0.8714 0.8850 0.8579</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">-0.2418 -0.3306 -0.4908 -0.2977 -0.2968 -0.5156 -0.1117 -0.0226 -0.1330 -0.0082 -0.0404 -0.0902 0.1490 0.4254 -0.2852 -0.1181 -0.2612 0.3522 -0.2174 -0.2781 0.0971 -0.1688 0.0740 -0.1341 -0.2056 -0.0914 -0.1717 -0.1584 0.4754 0.1619 -0.1326 -0.1436 0.0877 0.0968 0.0774 0.0744 0.0594 0.0590 0.1188 0.1186 0.1003 0.1566 0.1305 0.1425 0.0785 0.0784 0.0903 0.1266 0.1232 0.1410 0.1456 0.1611 0.1600 0.1385 0.1185 0.1250 0.1162 0.1286 0.1150 0.1421</array>
                     <array dataType="xsd:double" dictRef="o:va" size="60">2.1600 2.0618 2.0168 2.0871 2.0819 1.9976 3.8330 3.3930 3.8364 3.7010 3.6101 3.8682 3.9226 4.2565 3.9556 3.9184 3.9935 3.7132 3.9298 3.9445 3.7302 3.7028 3.3993 3.8871 3.9549 3.4434 3.9073 3.8994 4.1350 3.9552 3.8696 3.8523 1.0251 1.0022 1.0165 1.0078 1.0085 1.0080 0.9960 0.9923 1.0067 0.9945 1.0311 1.0117 1.0008 1.0007 1.0044 0.9987 0.9984 1.0009 1.0080 0.9894 0.9906 1.0169 0.9944 0.9954 0.9926 0.9900 0.9860 0.9913</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="60">2.1600 2.0618 2.0168 2.0871 2.0819 1.9976 3.8330 3.3930 3.8364 3.7010 3.6101 3.8682 3.9226 4.2565 3.9556 3.9184 3.9935 3.7132 3.9298 3.9445 3.7302 3.7028 3.3993 3.8871 3.9549 3.4434 3.9073 3.8994 4.1350 3.9552 3.8696 3.8523 1.0251 1.0022 1.0165 1.0078 1.0085 1.0080 0.9960 0.9923 1.0067 0.9945 1.0311 1.0117 1.0008 1.0007 1.0044 0.9987 0.9984 1.0009 1.0080 0.9894 0.9906 1.0169 0.9944 0.9954 0.9926 0.9900 0.9860 0.9913</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">0.9974 1.1411 1.0768 0.8613 1.9596 1.1874 0.8767 1.1512 0.8692 1.8653 0.9026 0.9162 1.0052 1.0158 1.5694 1.0618 0.9239 1.0059 1.0092 1.0337 0.9772 1.3327 1.2962 0.9403 1.0058 1.0074 1.4187 0.9849 0.9877 0.9962 1.5269 0.9459 1.3484 1.0069 1.2602 0.9878 0.9953 0.9961 1.0000 0.8880 0.9759 1.0279 1.2530 1.4255 1.3534 0.8643 1.4194 0.9965 1.4558 0.9886 1.0601 1.7009 1.3992 0.9821 0.9821 0.9864 0.9816 0.9803 0.9807 0.9791 0.9765 0.9824</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">-0.035594950</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1459.160645037312</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">36.27390 -35.32771 0.94619 1.62359 -0.03645 1.58714 -7.37619 5.19489 -2.18129</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.85873</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.26631</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
