<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="3">1 2 3</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="3">11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="3">5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="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 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 H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="60">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 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 3 3 3 3</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.925916"
                        y3="-1.786508"
                        z3="-1.713035"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.308833"
                        y3="2.797424"
                        z3="-0.870729"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.473766"
                        y3="-1.259877"
                        z3="-2.778725"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.401946"
                        y3="-2.596115"
                        z3="-0.290281"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.679969"
                        y3="-1.247536"
                        z3="4.027673"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.369725"
                        y3="-1.712561"
                        z3="3.393859"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.452863"
                        y3="-0.199105"
                        z3="3.229352"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.610593"
                        y3="-0.599128"
                        z3="3.043864"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.678836"
                        y3="-0.566486"
                        z3="1.767978"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.903532"
                        y3="-1.131038"
                        z3="2.437898"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.502641"
                        y3="0.477374"
                        z3="1.026473"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.909459"
                        y3="-0.041784"
                        z3="2.088509"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.510947"
                        y3="0.289987"
                        z3="-0.498023"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.213556"
                        y3="-0.602242"
                        z3="1.531971"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.152661"
                        y3="0.469822"
                        z3="-1.100343"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.296693"
                        y3="0.443853"
                        z3="1.284718"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.415043"
                        y3="-0.526807"
                        z3="-1.607134"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.603548"
                        y3="1.851728"
                        z3="-1.15267"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.18636"
                        y3="2.046778"
                        z3="-1.538392"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.562622"
                        y3="0.979552"
                        z3="-2.035774"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.951268"
                        y3="1.446607"
                        z3="0.193337"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.065465"
                        y3="-0.3446"
                        z3="-2.196824"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.397081"
                        y3="3.301483"
                        z3="-1.416434"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.888459"
                        y3="1.168726"
                        z3="-2.403956"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.723593"
                        y3="3.484213"
                        z3="-1.775805"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.467821"
                        y3="2.420595"
                        z3="-2.26852"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.294307"
                        y3="-2.796293"
                        z3="-1.064802"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.854313"
                        y3="-4.118803"
                        z3="-1.458395"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.317761"
                        y3="-2.12371"
                        z3="4.181646"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.476571"
                        y3="-0.84609"
                        z3="5.025583"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.117987"
                        y3="-2.409263"
                        z3="4.08345"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.583884"
                        y3="-2.296431"
                        z3="2.493815"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.416812"
                        y3="-0.025415"
                        z3="3.71855"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.925061"
                        y3="0.759114"
                        z3="3.271186"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.839341"
                        y3="-0.01578"
                        z3="3.943056"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.150358"
                        y3="0.101116"
                        z3="2.339203"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.168397"
                        y3="-1.544048"
                        z3="1.694253"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.708166"
                        y3="-0.67491"
                        z3="1.278804"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.667781"
                        y3="-1.705883"
                        z3="1.535847"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.365416"
                        y3="-1.8392"
                        z3="3.135082"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.538619"
                        y3="0.447044"
                        z3="1.373589"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.132278"
                        y3="1.475667"
                        z3="1.27165"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.455742"
                        y3="0.64813"
                        z3="1.369234"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.126441"
                        y3="0.551866"
                        z3="2.984163"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.903225"
                        y3="-0.697351"
                        z3="-0.740856"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.194159"
                        y3="1.015288"
                        z3="-0.944952"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.009533"
                        y3="-1.141065"
                        z3="0.599543"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.600374"
                        y3="-1.349999"
                        z3="2.232124"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.505474"
                        y3="0.975321"
                        z3="2.21876"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.22605"
                        y3="-0.065961"
                        z3="1.015647"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.770162"
                        y3="2.148686"
                        z3="0.026573"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.066921"
                        y3="2.036166"
                        z3="0.43999"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.756523"
                        y3="0.940583"
                        z3="-0.754907"/>
                  <atom elementType="H"
                        id="a54"
                        x3="0.180072"
                        y3="4.133982"
                        z3="-1.036845"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-2.46829"
                        y3="0.341647"
                        z3="-2.791604"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-2.177972"
                        y3="4.460586"
                        z3="-1.672238"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-3.502562"
                        y3="2.567336"
                        z3="-2.547891"/>
                  <atom elementType="H"
                        id="a58"
                        x3="2.937053"
                        y3="-4.082562"
                        z3="-1.567941"/>
                  <atom elementType="H"
                        id="a59"
                        x3="1.435082"
                        y3="-4.405131"
                        z3="-2.425734"/>
                  <atom elementType="H"
                        id="a60"
                        x3="1.583084"
                        y3="-4.876393"
                        z3="-0.728263"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a12 a44" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a46" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a48" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a16 a50" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a28 a60" order="S"/>
               </bondArray>
               <formula concise="C24H32O4">
                  <atomArray count="24 32 4" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">352.25439999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,28,16,14,12,10,8,6,5,7,9,11,25,26,23,24,13,27,19,20,15,18,22,17,4,2,3,1/CRV:13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.1,27.1/rA:60nOO1O1O1CCCCCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s2s15;s18;s19;s16;s3s17s20;s19;s20;s23;s24s25;s1s4;s27;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s21;s21;s21;s23;s24;s25;s26;s28;s28;s28;/rC:1.9259,-1.7865,-1.713;2.3088,2.7974,-.8707;-.4738,-1.2599,-2.7787;.4019,-2.5961,-.2903;1.68,-1.2475,4.0277;.3697,-1.7126,3.3939;2.4529,-.1991,3.2294;-.6106,-.5991,3.0439;2.6788,-.5665,1.768;-1.9035,-1.131,2.4379;3.5026,.4774,1.0265;-2.9095,-.0418,2.0885;3.5109,.29,-.498;-4.2136,-.6022,1.532;2.1527,.4698,-1.1003;-5.2967,.4439,1.2847;1.415,-.5268,-1.6071;1.6035,1.8517,-1.1527;.1864,2.0468,-1.5384;-.5626,.9796,-2.0358;-4.9513,1.4466,.1933;.0655,-.3446,-2.1968;-.3971,3.3015,-1.4164;-1.8885,1.1687,-2.404;-1.7236,3.4842,-1.7758;-2.4678,2.4206,-2.2685;1.2943,-2.7963,-1.0648;1.8543,-4.1188,-1.4584;2.3178,-2.1237,4.1816;1.4766,-.8461,5.0256;-.118,-2.4093,4.0835;.5839,-2.2964,2.4938;3.4168,-.0254,3.7186;1.9251,.7591,3.2712;-.8393,-.0158,3.9431;-.1504,.1011,2.3392;3.1684,-1.544,1.6943;1.7082,-.6749,1.2788;-1.6678,-1.7059,1.5358;-2.3654,-1.8392,3.1351;4.5386,.447,1.3736;3.1323,1.4757,1.2716;-2.4557,.6481,1.3692;-3.1264,.5519,2.9842;3.9032,-.6974,-.7409;4.1942,1.0153,-.945;-4.0095,-1.1411,.5995;-4.6004,-1.35,2.2321;-5.5055,.9753,2.2188;-6.226,-.066,1.0156;-5.7702,2.1487,.0266;-4.0669,2.0362,.44;-4.7565,.9406,-.7549;.1801,4.134,-1.0368;-2.4683,.3416,-2.7916;-2.178,4.4606,-1.6722;-3.5026,2.5673,-2.5479;2.9371,-4.0826,-1.5679;1.4351,-4.4051,-2.4257;1.5831,-4.8764,-.7283;</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">1724</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">208</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1316</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2771.9984659981 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">5.362e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.442 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">0.497 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.948 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="1.92591634"
                                 y3="-1.78650823"
                                 z3="-1.71303513">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.30883278"
                                 y3="2.79742356"
                                 z3="-0.87072905">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.4737657"
                                 y3="-1.25987689"
                                 z3="-2.77872523">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.40194573"
                                 y3="-2.59611477"
                                 z3="-0.29028056">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.67996888"
                                 y3="-1.24753622"
                                 z3="4.02767335">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.36972472"
                                 y3="-1.71256109"
                                 z3="3.39385888">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.45286313"
                                 y3="-0.19910459"
                                 z3="3.22935222">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.61059309"
                                 y3="-0.5991278"
                                 z3="3.04386388">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.67883624"
                                 y3="-0.56648621"
                                 z3="1.76797753">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.90353221"
                                 y3="-1.13103758"
                                 z3="2.43789766">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.50264114"
                                 y3="0.47737354"
                                 z3="1.02647337">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.90945896"
                                 y3="-0.04178413"
                                 z3="2.08850886">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.51094724"
                                 y3="0.28998745"
                                 z3="-0.4980234">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.21355616"
                                 y3="-0.60224209"
                                 z3="1.53197072">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.15266142"
                                 y3="0.46982209"
                                 z3="-1.10034341">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.29669283"
                                 y3="0.44385298"
                                 z3="1.28471789">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.41504314"
                                 y3="-0.52680651"
                                 z3="-1.60713435">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.60354798"
                                 y3="1.85172798"
                                 z3="-1.15267037">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.18636008"
                                 y3="2.04677841"
                                 z3="-1.53839155">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.56262208"
                                 y3="0.97955235"
                                 z3="-2.03577436">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.95126849"
                                 y3="1.44660684"
                                 z3="0.19333731">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.06546545"
                                 y3="-0.34459988"
                                 z3="-2.19682431">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.39708065"
                                 y3="3.30148269"
                                 z3="-1.41643422">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.88845864"
                                 y3="1.16872554"
                                 z3="-2.40395564">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.72359314"
                                 y3="3.48421299"
                                 z3="-1.77580545">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.46782104"
                                 y3="2.42059484"
                                 z3="-2.26851978">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.29430733"
                                 y3="-2.79629335"
                                 z3="-1.06480236">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.85431252"
                                 y3="-4.11880275"
                                 z3="-1.45839543">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.31776102"
                                 y3="-2.12370979"
                                 z3="4.18164596">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.47657148"
                                 y3="-0.8460895"
                                 z3="5.02558281">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.11798731"
                                 y3="-2.40926251"
                                 z3="4.08345014">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.5838842"
                                 y3="-2.29643089"
                                 z3="2.4938153">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.4168123"
                                 y3="-0.02541473"
                                 z3="3.71854967">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.92506081"
                                 y3="0.75911414"
                                 z3="3.27118634">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.83934066"
                                 y3="-0.01578049"
                                 z3="3.94305587">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.15035844"
                                 y3="0.10111557"
                                 z3="2.33920332">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.16839715"
                                 y3="-1.54404823"
                                 z3="1.69425258">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.70816624"
                                 y3="-0.67490997"
                                 z3="1.27880411">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.66778103"
                                 y3="-1.70588334"
                                 z3="1.53584699">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.36541559"
                                 y3="-1.8391998"
                                 z3="3.13508177">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.53861873"
                                 y3="0.44704389"
                                 z3="1.37358913">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.13227844"
                                 y3="1.47566712"
                                 z3="1.27164977">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.45574209"
                                 y3="0.64813042"
                                 z3="1.36923389">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.12644113"
                                 y3="0.55186587"
                                 z3="2.98416301">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.90322451"
                                 y3="-0.69735086"
                                 z3="-0.74085569">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.19415888"
                                 y3="1.01528809"
                                 z3="-0.9449518">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.00953312"
                                 y3="-1.14106543"
                                 z3="0.59954314">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.60037429"
                                 y3="-1.34999863"
                                 z3="2.23212405">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.50547383"
                                 y3="0.97532075"
                                 z3="2.21876012">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.22605044"
                                 y3="-0.06596123"
                                 z3="1.01564702">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.77016223"
                                 y3="2.1486862"
                                 z3="0.02657301">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.06692138"
                                 y3="2.03616563"
                                 z3="0.43999048">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.75652348"
                                 y3="0.94058338"
                                 z3="-0.75490743">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="0.18007154"
                                 y3="4.13398217"
                                 z3="-1.03684537">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-2.46829041"
                                 y3="0.34164743"
                                 z3="-2.79160417">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-2.17797157"
                                 y3="4.4605855"
                                 z3="-1.67223814">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-3.50256211"
                                 y3="2.56733596"
                                 z3="-2.54789074">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="2.93705288"
                                 y3="-4.08256246"
                                 z3="-1.56794117">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="1.43508156"
                                 y3="-4.40513082"
                                 z3="-2.42573448">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="1.58308418"
                                 y3="-4.87639316"
                                 z3="-0.72826349">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a43" order="S"/>
                           <bond atomRefs2="a12 a44" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a46" order="S"/>
                           <bond atomRefs2="a13 a45" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a47" order="S"/>
                           <bond atomRefs2="a14 a48" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a49" order="S"/>
                           <bond atomRefs2="a16 a50" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a53" order="S"/>
                           <bond atomRefs2="a21 a52" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a23 a54" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a55" order="S"/>
                           <bond atomRefs2="a25 a56" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a57" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a58" order="S"/>
                           <bond atomRefs2="a28 a59" order="S"/>
                           <bond atomRefs2="a28 a60" order="S"/>
                        </bondArray>
                        <formula concise="C24H32O4">
                           <atomArray count="24 32 4" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">352.25439999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,28,16,14,12,10,8,6,5,7,9,11,25,26,23,24,13,27,19,20,15,18,22,17,4,2,3,1/CRV:13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.1,27.1/rA:60nOO1O1O1CCCCCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s2s15;s18;s19;s16;s3s17s20;s19;s20;s23;s24s25;s1s4;s27;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s21;s21;s21;s23;s24;s25;s26;s28;s28;s28;/rC:1.9259,-1.7865,-1.713;2.3088,2.7974,-.8707;-.4738,-1.2599,-2.7787;.4019,-2.5961,-.2903;1.68,-1.2475,4.0277;.3697,-1.7126,3.3939;2.4529,-.1991,3.2294;-.6106,-.5991,3.0439;2.6788,-.5665,1.768;-1.9035,-1.131,2.4379;3.5026,.4774,1.0265;-2.9095,-.0418,2.0885;3.5109,.29,-.498;-4.2136,-.6022,1.532;2.1527,.4698,-1.1003;-5.2967,.4439,1.2847;1.415,-.5268,-1.6071;1.6035,1.8517,-1.1527;.1864,2.0468,-1.5384;-.5626,.9796,-2.0358;-4.9513,1.4466,.1933;.0655,-.3446,-2.1968;-.3971,3.3015,-1.4164;-1.8885,1.1687,-2.404;-1.7236,3.4842,-1.7758;-2.4678,2.4206,-2.2685;1.2943,-2.7963,-1.0648;1.8543,-4.1188,-1.4584;2.3178,-2.1237,4.1816;1.4766,-.8461,5.0256;-.118,-2.4093,4.0835;.5839,-2.2964,2.4938;3.4168,-.0254,3.7185;1.9251,.7591,3.2712;-.8393,-.0158,3.9431;-.1504,.1011,2.3392;3.1684,-1.544,1.6943;1.7082,-.6749,1.2788;-1.6678,-1.7059,1.5358;-2.3654,-1.8392,3.1351;4.5386,.447,1.3736;3.1323,1.4757,1.2716;-2.4557,.6481,1.3692;-3.1264,.5519,2.9842;3.9032,-.6974,-.7409;4.1942,1.0153,-.945;-4.0095,-1.1411,.5995;-4.6004,-1.35,2.2321;-5.5055,.9753,2.2188;-6.2261,-.066,1.0156;-5.7702,2.1487,.0266;-4.0669,2.0362,.44;-4.7565,.9406,-.7549;.1801,4.134,-1.0368;-2.4683,.3416,-2.7916;-2.178,4.4606,-1.6722;-3.5026,2.5673,-2.5479;2.9371,-4.0826,-1.5679;1.4351,-4.4051,-2.4257;1.5831,-4.8764,-.7283;</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 "1-OCTANOL"</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="1.925916"
                        y3="-1.786508"
                        z3="-1.713035"/>
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                        id="a2"
                        x3="2.308833"
                        y3="2.797424"
                        z3="-0.870729"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.473766"
                        y3="-1.259877"
                        z3="-2.778725"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.401946"
                        y3="-2.596115"
                        z3="-0.290281"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.679969"
                        y3="-1.247536"
                        z3="4.027673"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.369725"
                        y3="-1.712561"
                        z3="3.393859"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.452863"
                        y3="-0.199105"
                        z3="3.229352"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.610593"
                        y3="-0.599128"
                        z3="3.043864"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.678836"
                        y3="-0.566486"
                        z3="1.767978"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.903532"
                        y3="-1.131038"
                        z3="2.437898"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.502641"
                        y3="0.477374"
                        z3="1.026473"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.909459"
                        y3="-0.041784"
                        z3="2.088509"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.510947"
                        y3="0.289987"
                        z3="-0.498023"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.213556"
                        y3="-0.602242"
                        z3="1.531971"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.152661"
                        y3="0.469822"
                        z3="-1.100343"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.296693"
                        y3="0.443853"
                        z3="1.284718"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.415043"
                        y3="-0.526807"
                        z3="-1.607134"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.603548"
                        y3="1.851728"
                        z3="-1.15267"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.18636"
                        y3="2.046778"
                        z3="-1.538392"/>
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                        id="a20"
                        x3="-0.562622"
                        y3="0.979552"
                        z3="-2.035774"/>
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                        id="a21"
                        x3="-4.951268"
                        y3="1.446607"
                        z3="0.193337"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.065465"
                        y3="-0.3446"
                        z3="-2.196824"/>
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                        id="a23"
                        x3="-0.397081"
                        y3="3.301483"
                        z3="-1.416434"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.888459"
                        y3="1.168726"
                        z3="-2.403956"/>
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                        id="a25"
                        x3="-1.723593"
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                        z3="-1.775805"/>
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                        id="a26"
                        x3="-2.467821"
                        y3="2.420595"
                        z3="-2.26852"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.294307"
                        y3="-2.796293"
                        z3="-1.064802"/>
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                        id="a28"
                        x3="1.854313"
                        y3="-4.118803"
                        z3="-1.458395"/>
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                        id="a29"
                        x3="2.317761"
                        y3="-2.12371"
                        z3="4.181646"/>
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                        id="a30"
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                        id="a31"
                        x3="-0.117987"
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                        id="a33"
                        x3="3.416812"
                        y3="-0.025415"
                        z3="3.71855"/>
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                        id="a34"
                        x3="1.925061"
                        y3="0.759114"
                        z3="3.271186"/>
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                        x3="-0.150358"
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                        z3="2.339203"/>
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                        id="a37"
                        x3="3.168397"
                        y3="-1.544048"
                        z3="1.694253"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.708166"
                        y3="-0.67491"
                        z3="1.278804"/>
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                        id="a39"
                        x3="-1.667781"
                        y3="-1.705883"
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                        id="a40"
                        x3="-2.365416"
                        y3="-1.8392"
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                        id="a41"
                        x3="4.538619"
                        y3="0.447044"
                        z3="1.373589"/>
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                        id="a42"
                        x3="3.132278"
                        y3="1.475667"
                        z3="1.27165"/>
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                        id="a43"
                        x3="-2.455742"
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                        z3="1.369234"/>
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                        id="a44"
                        x3="-3.126441"
                        y3="0.551866"
                        z3="2.984163"/>
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                        y3="-0.697351"
                        z3="-0.740856"/>
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                        id="a46"
                        x3="4.194159"
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                        z3="-0.944952"/>
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                        id="a47"
                        x3="-4.009533"
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                        z3="0.599543"/>
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                        id="a48"
                        x3="-4.600374"
                        y3="-1.349999"
                        z3="2.232124"/>
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                        id="a49"
                        x3="-5.505474"
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                        z3="2.21876"/>
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                        id="a50"
                        x3="-6.22605"
                        y3="-0.065961"
                        z3="1.015647"/>
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                        id="a51"
                        x3="-5.770162"
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                        z3="0.026573"/>
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                        id="a52"
                        x3="-4.066921"
                        y3="2.036166"
                        z3="0.43999"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.756523"
                        y3="0.940583"
                        z3="-0.754907"/>
                  <atom elementType="H"
                        id="a54"
                        x3="0.180072"
                        y3="4.133982"
                        z3="-1.036845"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-2.46829"
                        y3="0.341647"
                        z3="-2.791604"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-2.177972"
                        y3="4.460586"
                        z3="-1.672238"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-3.502562"
                        y3="2.567336"
                        z3="-2.547891"/>
                  <atom elementType="H"
                        id="a58"
                        x3="2.937053"
                        y3="-4.082562"
                        z3="-1.567941"/>
                  <atom elementType="H"
                        id="a59"
                        x3="1.435082"
                        y3="-4.405131"
                        z3="-2.425734"/>
                  <atom elementType="H"
                        id="a60"
                        x3="1.583084"
                        y3="-4.876393"
                        z3="-0.728263"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a12 a44" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a46" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a48" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a16 a50" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a28 a60" order="S"/>
               </bondArray>
               <formula concise="C24H32O4">
                  <atomArray count="24 32 4" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">352.25439999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,28,16,14,12,10,8,6,5,7,9,11,25,26,23,24,13,27,19,20,15,18,22,17,4,2,3,1/CRV:13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.1,27.1/rA:60nOO1O1O1CCCCCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s2s15;s18;s19;s16;s3s17s20;s19;s20;s23;s24s25;s1s4;s27;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s21;s21;s21;s23;s24;s25;s26;s28;s28;s28;/rC:1.9259,-1.7865,-1.713;2.3088,2.7974,-.8707;-.4738,-1.2599,-2.7787;.4019,-2.5961,-.2903;1.68,-1.2475,4.0277;.3697,-1.7126,3.3939;2.4529,-.1991,3.2294;-.6106,-.5991,3.0439;2.6788,-.5665,1.768;-1.9035,-1.131,2.4379;3.5026,.4774,1.0265;-2.9095,-.0418,2.0885;3.5109,.29,-.498;-4.2136,-.6022,1.532;2.1527,.4698,-1.1003;-5.2967,.4439,1.2847;1.415,-.5268,-1.6071;1.6035,1.8517,-1.1527;.1864,2.0468,-1.5384;-.5626,.9796,-2.0358;-4.9513,1.4466,.1933;.0655,-.3446,-2.1968;-.3971,3.3015,-1.4164;-1.8885,1.1687,-2.404;-1.7236,3.4842,-1.7758;-2.4678,2.4206,-2.2685;1.2943,-2.7963,-1.0648;1.8543,-4.1188,-1.4584;2.3178,-2.1237,4.1816;1.4766,-.8461,5.0256;-.118,-2.4093,4.0835;.5839,-2.2964,2.4938;3.4168,-.0254,3.7186;1.9251,.7591,3.2712;-.8393,-.0158,3.9431;-.1504,.1011,2.3392;3.1684,-1.544,1.6943;1.7082,-.6749,1.2788;-1.6678,-1.7059,1.5358;-2.3654,-1.8392,3.1351;4.5386,.447,1.3736;3.1323,1.4757,1.2716;-2.4557,.6481,1.3692;-3.1264,.5519,2.9842;3.9032,-.6974,-.7409;4.1942,1.0153,-.945;-4.0095,-1.1411,.5995;-4.6004,-1.35,2.2321;-5.5055,.9753,2.2188;-6.226,-.066,1.0156;-5.7702,2.1487,.0266;-4.0669,2.0362,.44;-4.7565,.9406,-.7549;.1801,4.134,-1.0368;-2.4683,.3416,-2.7916;-2.178,4.4606,-1.6722;-3.5026,2.5673,-2.5479;2.9371,-4.0826,-1.5679;1.4351,-4.4051,-2.4257;1.5831,-4.8764,-.7283;</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">9.8629</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</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">1.6280 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">1-OCTANOL</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4279</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3700</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.0100</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">3563</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2757.0150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1617.0872</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! (  1.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.1s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1234.89741260</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2771.99846600</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4006.89587860</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7190.50450719</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3183.60862859</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.02602006</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2464.20291739</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1229.30550479</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00454883</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">104.000133337538</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">104.000133337538</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">208.000266675077</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-121.323446593146</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1316">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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114.1194 114.1446 114.4162 114.5134 114.6837 114.8346 114.8802 114.9524 115.1090 115.1886 115.2583 115.3288 115.4292 115.4779 115.6113 115.8649 115.8865 116.0414 116.1342 116.2812 116.4035 116.5300 116.6660 116.7663 116.9527 117.0574 117.1664 117.2852 117.3006 117.4160 117.6310 117.7100 117.7885 118.0697 118.3019 118.5325 118.5919 118.6649 118.8766 118.9581 119.0472 119.1927 119.3419 119.4982 119.5558 119.8395 119.8614 119.9504 120.0423 120.1123 120.1807 120.3251 120.3846 120.6062 120.8575 121.0088 121.1428 121.2063 121.2955 121.3997 121.4346 121.6335 121.7949 121.9502 121.9658 122.1595 122.1719 122.2639 122.3231 122.6062 122.7529 122.8178 122.9384 123.2012 123.2102 123.3298 123.5521 123.8158 123.8690 124.2205 124.3852 124.5979 124.8476 124.9748 125.0991 125.2375 125.4118 125.8437 125.9375 126.0893 126.2993 126.4663 126.6982 127.0541 127.2293 127.3897 127.4854 127.5893 127.9783 128.1416 128.2327 128.6348 128.7691 128.9154 129.1887 129.3822 129.7412 129.8160 129.8517 129.9805 130.1302 130.3303 130.3660 130.7152 130.8952 130.9698 131.1059 131.2149 131.5297 131.5962 131.7476 131.8944 131.9832 132.3396 132.4712 132.5435 132.8051 132.9936 133.1583 133.3066 133.3854 133.4469 133.5426 133.6554 133.7934 134.1664 134.3360 134.8419 135.3047 135.5711 135.6268 135.9191 136.1071 136.1974 136.4508 136.6017 136.6691 136.8223 137.1437 137.2549 137.3167 137.6491 137.9682 138.1211 138.3125 138.3287 138.5316 138.9502 139.1479 139.3926 139.4642 139.8531 139.9446 140.1903 140.3042 140.4015 140.8152 140.9803 141.0551 141.0763 141.3351 141.4512 141.6029 141.7175 142.0793 142.2693 142.5811 142.8201 143.0278 143.3764 143.4693 143.6629 143.7335 144.0578 144.0708 144.2006 144.4035 144.5356 144.6901 144.7697 144.8538 145.1339 145.4054 145.7428 146.3124 146.3593 146.6395 147.2823 147.5400 147.6340 147.8990 147.9661 148.1167 148.2774 148.6030 148.7313 148.9656 149.2289 149.5419 149.7237 149.9173 149.9644 150.1574 150.4809 151.0054 151.1512 151.2187 151.3606 151.5779 151.7590 151.9168 152.1225 152.2245 152.4412 152.5258 152.7023 152.8622 153.0259 153.0768 153.3984 153.4523 153.7561 153.8121 154.0331 154.1867 154.4116 154.5278 154.5806 154.6556 155.0409 155.0616 155.2096 155.3319 155.4170 155.5625 155.7194 155.8838 156.0458 156.1584 156.2555 156.3884 156.5151 156.8591 157.0426 157.2459 157.6509 157.8963 158.0098 158.2961 158.8532 158.8773 159.0502 159.2378 159.4727 159.7820 159.8356 160.1278 160.2987 160.4526 160.6321 160.9044 160.9465 161.4845 161.8096 162.3794 162.7921 162.9473 163.1730 164.7386 164.9128 166.3710 167.1236 168.6660 168.9934 169.5004 170.8893 172.6736 173.7577 174.9930 176.6291 176.8416 177.1578 177.9528 178.3568 179.6674 181.0917 181.8478 183.0940 184.2139 185.7778 186.5999 186.8004 187.8124 188.9643 189.2188 190.0515 192.9785 194.1794 195.4813 196.7252 197.3622 197.5942 198.6075 201.1435 203.4298 206.6208 616.5998 624.4528 631.8589 634.6367 634.9285 635.8419 636.3875 636.5447 637.3177 637.7662 638.8085 639.6810 640.0008 640.6305 640.8947 642.4565 642.8239 643.2816 643.7729 645.6758 645.8470 647.1949 648.9059 661.0037 1198.8557 1200.7446 1201.6734 1212.3826</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 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 H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="60">-0.288053 -0.405236 -0.394672 -0.421009 -0.177556 -0.116696 -0.138886 -0.131605 -0.070628 -0.125670 -0.167875 -0.113776 -0.111040 -0.107171 -0.082984 -0.107520 0.239462 0.397559 -0.097415 -0.053271 -0.277747 0.325219 -0.106570 -0.076584 -0.110018 -0.179028 0.435648 -0.235621 0.073314 0.073454 0.078834 0.058383 0.076078 0.069261 0.073737 0.060575 0.077692 0.005710 0.054939 0.062480 0.083984 0.078766 0.052091 0.059856 0.094121 0.108144 0.062185 0.068698 0.053803 0.069171 0.095516 0.076519 0.072419 0.142799 0.142241 0.162502 0.169964 0.113904 0.123102 0.104498</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 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 H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="60">8.2881 8.4052 8.3947 8.4210 6.1776 6.1167 6.1389 6.1316 6.0706 6.1257 6.1679 6.1138 6.1110 6.1072 6.0830 6.1075 5.7605 5.6024 6.0974 6.0533 6.2777 5.6748 6.1066 6.0766 6.1100 6.1790 5.5644 6.2356 0.9267 0.9265 0.9212 0.9416 0.9239 0.9307 0.9263 0.9394 0.9223 0.9943 0.9451 0.9375 0.9160 0.9212 0.9479 0.9401 0.9059 0.8919 0.9378 0.9313 0.9462 0.9308 0.9045 0.9235 0.9276 0.8572 0.8578 0.8375 0.8300 0.8861 0.8769 0.8955</array>
                     <array dataType="xsd:double" dictRef="o:za" size="60">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 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 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="60">-0.2881 -0.4052 -0.3947 -0.4210 -0.1776 -0.1167 -0.1389 -0.1316 -0.0706 -0.1257 -0.1679 -0.1138 -0.1110 -0.1072 -0.0830 -0.1075 0.2395 0.3976 -0.0974 -0.0533 -0.2777 0.3252 -0.1066 -0.0766 -0.1100 -0.1790 0.4356 -0.2356 0.0733 0.0735 0.0788 0.0584 0.0761 0.0693 0.0737 0.0606 0.0777 0.0057 0.0549 0.0625 0.0840 0.0788 0.0521 0.0599 0.0941 0.1081 0.0622 0.0687 0.0538 0.0692 0.0955 0.0765 0.0724 0.1428 0.1422 0.1625 0.1700 0.1139 0.1231 0.1045</array>
                     <array dataType="xsd:double" dictRef="o:va" size="60">2.1288 2.0860 2.0937 2.0602 3.9144 3.8441 3.8966 3.8512 3.7977 3.8827 3.9179 3.8699 3.8492 3.8682 3.7173 3.9041 3.6886 3.9708 3.7271 3.6613 3.9363 4.0975 3.9548 3.8448 3.9107 3.9124 3.9903 3.9296 1.0073 1.0081 1.0110 1.0169 1.0105 1.0010 1.0113 1.0027 1.0118 1.0289 1.0212 1.0132 1.0131 1.0171 1.0051 1.0119 1.0228 1.0173 1.0095 1.0113 1.0089 1.0072 1.0063 0.9946 0.9990 1.0202 1.0202 0.9906 0.9845 1.0051 1.0002 1.0116</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="60">2.1288 2.0860 2.0937 2.0602 3.9144 3.8441 3.8966 3.8512 3.7977 3.8827 3.9179 3.8699 3.8492 3.8682 3.7173 3.9041 3.6886 3.9708 3.7271 3.6613 3.9363 4.0975 3.9548 3.8448 3.9107 3.9124 3.9903 3.9296 1.0073 1.0081 1.0110 1.0169 1.0105 1.0010 1.0113 1.0027 1.0118 1.0289 1.0212 1.0132 1.0131 1.0171 1.0051 1.0119 1.0228 1.0173 1.0095 1.0113 1.0089 1.0072 1.0063 0.9946 0.9990 1.0202 1.0202 0.9906 0.9845 1.0051 1.0002 1.0116</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="61">0.9210 1.0552 2.0050 2.0031 1.9009 0.9241 0.9285 1.0169 1.0152 0.9154 1.0072 1.0143 0.9245 1.0063 1.0144 0.9285 0.9979 1.0144 0.9190 0.9950 0.9964 0.9315 1.0104 1.0138 0.9110 0.9981 1.0293 0.9250 1.0095 1.0053 0.9064 1.0205 1.0008 0.9404 1.0103 1.0061 1.7319 1.0037 0.9383 1.0109 1.0105 1.0274 0.9921 1.3600 1.4074 0.9800 1.3772 0.9968 0.9905 0.9905 1.4333 0.9594 1.3894 0.9766 1.3927 0.9807 0.9894 0.9851 0.9793 0.9516 0.9890</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="61">0 16 0 26 1 17 2 21 3 26 4 5 4 6 4 28 4 29 5 7 5 30 5 31 6 8 6 32 6 33 7 9 7 34 7 35 8 10 8 36 8 37 9 11 9 38 9 39 10 12 10 40 10 41 11 13 11 42 11 43 12 14 12 44 12 45 13 15 13 46 13 47 14 16 14 17 15 20 15 48 15 49 16 21 17 18 18 19 18 22 19 21 19 23 20 50 20 51 20 52 22 24 22 53 23 25 23 54 24 25 24 55 25 56 26 27 27 57 27 58 27 59</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.033340593</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1234.930753195419</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-16.11383 16.29237 0.17854 -7.14618 7.26058 0.11440 33.78856 -34.00656 -0.21800</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.30412</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">0.77301</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
