<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="3">1 2 3</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="3">11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="3">5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="51">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.720337"
                        y3="-1.766294"
                        z3="-0.130083"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.431168"
                        y3="-0.358064"
                        z3="1.457263"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.910383"
                        y3="0.256327"
                        z3="1.404505"/>
                  <atom elementType="C"
                        id="a4"
                        x3="4.936455"
                        y3="-0.134501"
                        z3="-0.421444"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.046894"
                        y3="1.045765"
                        z3="-0.618084"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.458786"
                        y3="-0.348173"
                        z3="-0.702664"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.866082"
                        y3="-0.542067"
                        z3="-1.539808"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.508077"
                        y3="-0.401877"
                        z3="0.94958"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.123786"
                        y3="1.899195"
                        z3="-1.831853"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.509986"
                        y3="-0.795014"
                        z3="0.337469"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.084109"
                        y3="2.457558"
                        z3="-2.453809"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.273429"
                        y3="3.313672"
                        z3="-3.669428"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.663266"
                        y3="2.289207"
                        z3="-2.009394"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.686713"
                        y3="-2.233406"
                        z3="0.740616"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.477693"
                        y3="-1.309236"
                        z3="0.764099"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.498315"
                        y3="-1.171231"
                        z3="-0.230055"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.786463"
                        y3="-0.407874"
                        z3="1.724861"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.342003"
                        y3="-0.211307"
                        z3="0.214582"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.607057"
                        y3="0.355794"
                        z3="-0.322115"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.809391"
                        y3="-0.035508"
                        z3="0.503594"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.233093"
                        y3="0.761534"
                        z3="1.560315"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.493323"
                        y3="-1.217269"
                        z3="0.240782"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.319879"
                        y3="0.388079"
                        z3="2.336862"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.582022"
                        y3="-1.592729"
                        z3="1.012623"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.998739"
                        y3="-0.789879"
                        z3="2.064288"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.787381"
                        y3="1.565892"
                        z3="0.301189"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.232134"
                        y3="-0.709029"
                        z3="-1.699417"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.805348"
                        y3="0.012255"
                        z3="-1.482579"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.436479"
                        y3="-0.365138"
                        z3="-2.525805"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.106165"
                        y3="-1.604142"
                        z3="-1.46847"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.457716"
                        y3="0.125614"
                        z3="1.05817"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.706642"
                        y3="-1.46631"
                        z3="1.089161"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.852456"
                        y3="-0.075188"
                        z3="1.752444"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.118921"
                        y3="2.097268"
                        z3="-2.220698"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.322573"
                        y3="3.404657"
                        z3="-3.948157"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.732533"
                        y3="2.902145"
                        z3="-4.525415"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.879844"
                        y3="4.320288"
                        z3="-3.508219"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.211463"
                        y3="3.262189"
                        z3="-1.800584"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.060352"
                        y3="1.832554"
                        z3="-2.79832"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.560298"
                        y3="1.67947"
                        z3="-1.114861"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.07584"
                        y3="-2.394809"
                        z3="1.746936"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.399512"
                        y3="-3.201716"
                        z3="0.33149"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.589242"
                        y3="-1.724978"
                        z3="-1.150965"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.299794"
                        y3="-0.132422"
                        z3="2.645799"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.724604"
                        y3="0.002225"
                        z3="-1.347847"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.53402"
                        y3="1.445842"
                        z3="-0.377207"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.708342"
                        y3="1.683496"
                        z3="1.779275"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.170474"
                        y3="-1.852128"
                        z3="-0.576169"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.637661"
                        y3="1.019805"
                        z3="3.156006"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-7.106487"
                        y3="-2.513285"
                        z3="0.791796"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-7.848656"
                        y3="-1.080776"
                        z3="2.667399"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.7203,-1.7663,-.1301;2.4312,-.3581,1.4573;-1.9104,.2563,1.4045;4.9365,-.1345,-.4214;4.0469,1.0458,-.6181;3.4588,-.3482,-.7027;5.8661,-.5421,-1.5398;5.5081,-.4019,.9496;4.1238,1.8992,-1.8319;2.51,-.795,.3375;3.0841,2.4576,-2.4538;3.2734,3.3137,-3.6694;1.6633,2.2892,-2.0094;.6867,-2.2334,.7406;-.4777,-1.3092,.7641;-1.4983,-1.1712,-.2301;-.7865,-.4079,1.7249;-2.342,-.2113,.2146;-3.6071,.3558,-.3221;-4.8094,-.0355,.5036;-5.2331,.7615,1.5603;-5.4933,-1.2173,.2408;-6.3199,.3881,2.3369;-6.582,-1.5927,1.0126;-6.9987,-.7899,2.0643;3.7874,1.5659,.3012;3.2321,-.709,-1.6994;6.8053,.0123,-1.4826;5.4365,-.3651,-2.5258;6.1062,-1.6041,-1.4685;6.4577,.1256,1.0582;5.7066,-1.4663,1.0892;4.8525,-.0752,1.7524;5.1189,2.0973,-2.2207;4.3226,3.4047,-3.9482;2.7325,2.9021,-4.5254;2.8798,4.3203,-3.5082;1.2115,3.2622,-1.8006;1.0604,1.8326,-2.7983;1.5603,1.6795,-1.1149;1.0758,-2.3948,1.7469;.3995,-3.2017,.3315;-1.5892,-1.725,-1.151;-.2998,-.1324,2.6458;-3.7246,.0022,-1.3478;-3.534,1.4458,-.3772;-4.7083,1.6835,1.7793;-5.1705,-1.8521,-.5762;-6.6377,1.0198,3.156;-7.1065,-2.5133,.7918;-7.8487,-1.0808,2.6674;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1511</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">inp</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">182</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1139</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2073.3171711793 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">8.018e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.333 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">0.392 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.731 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="1.72033679"
                                 y3="-1.76629407"
                                 z3="-0.13008313">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.43116836"
                                 y3="-0.35806416"
                                 z3="1.45726302">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.91038342"
                                 y3="0.25632696"
                                 z3="1.40450479">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.93645455"
                                 y3="-0.1345008"
                                 z3="-0.42144428">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.04689426"
                                 y3="1.04576455"
                                 z3="-0.61808373">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.4587863"
                                 y3="-0.34817346"
                                 z3="-0.70266356">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.8660816"
                                 y3="-0.54206701"
                                 z3="-1.53980837">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.50807713"
                                 y3="-0.40187713"
                                 z3="0.94958011">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.12378552"
                                 y3="1.89919463"
                                 z3="-1.83185268">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.50998566"
                                 y3="-0.79501444"
                                 z3="0.33746918">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.08410877"
                                 y3="2.45755813"
                                 z3="-2.45380919">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.27342912"
                                 y3="3.31367232"
                                 z3="-3.66942791">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.66326559"
                                 y3="2.28920739"
                                 z3="-2.00939446">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.6867133"
                                 y3="-2.2334063"
                                 z3="0.74061609">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.4776933"
                                 y3="-1.30923558"
                                 z3="0.76409935">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.49831472"
                                 y3="-1.17123114"
                                 z3="-0.23005539">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.78646252"
                                 y3="-0.40787412"
                                 z3="1.72486126">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.34200264"
                                 y3="-0.21130683"
                                 z3="0.21458181">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.60705656"
                                 y3="0.35579375"
                                 z3="-0.32211516">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.80939138"
                                 y3="-0.03550794"
                                 z3="0.50359434">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.23309266"
                                 y3="0.76153407"
                                 z3="1.56031537">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.49332337"
                                 y3="-1.21726897"
                                 z3="0.24078189">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.31987891"
                                 y3="0.38807919"
                                 z3="2.33686158">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.58202185"
                                 y3="-1.59272933"
                                 z3="1.01262275">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.99873942"
                                 y3="-0.78987931"
                                 z3="2.06428848">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.78738072"
                                 y3="1.56589162"
                                 z3="0.30118911">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.23213422"
                                 y3="-0.70902882"
                                 z3="-1.69941717">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.80534799"
                                 y3="0.0122547"
                                 z3="-1.48257893">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.43647918"
                                 y3="-0.36513817"
                                 z3="-2.52580484">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.10616549"
                                 y3="-1.60414193"
                                 z3="-1.46846986">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.45771631"
                                 y3="0.12561413"
                                 z3="1.05817">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.70664204"
                                 y3="-1.46630956"
                                 z3="1.0891613">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.85245633"
                                 y3="-0.07518847"
                                 z3="1.75244433">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.11892075"
                                 y3="2.09726786"
                                 z3="-2.22069805">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.32257256"
                                 y3="3.40465713"
                                 z3="-3.94815718">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.73253291"
                                 y3="2.9021448"
                                 z3="-4.52541526">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.87984365"
                                 y3="4.32028752"
                                 z3="-3.50821865">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.21146305"
                                 y3="3.26218914"
                                 z3="-1.80058378">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.06035208"
                                 y3="1.83255421"
                                 z3="-2.79832016">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.56029773"
                                 y3="1.6794698"
                                 z3="-1.1148612">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.07584009"
                                 y3="-2.39480902"
                                 z3="1.74693592">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.39951225"
                                 y3="-3.20171591"
                                 z3="0.33149007">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.589242"
                                 y3="-1.72497825"
                                 z3="-1.15096466">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.29979425"
                                 y3="-0.13242199"
                                 z3="2.64579881">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.72460433"
                                 y3="0.00222518"
                                 z3="-1.34784722">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.5340199"
                                 y3="1.44584184"
                                 z3="-0.37720718">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.70834181"
                                 y3="1.68349605"
                                 z3="1.77927485">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.17047387"
                                 y3="-1.85212763"
                                 z3="-0.57616939">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.63766088"
                                 y3="1.01980474"
                                 z3="3.15600566">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.1064865"
                                 y3="-2.5132849"
                                 z3="0.79179551">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.84865578"
                                 y3="-1.08077565"
                                 z3="2.66739858">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                        </bondArray>
                        <formula concise="C22H26O3">
                           <atomArray count="22 26 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2335999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.7203,-1.7663,-.1301;2.4312,-.3581,1.4573;-1.9104,.2563,1.4045;4.9365,-.1345,-.4214;4.0469,1.0458,-.6181;3.4588,-.3482,-.7027;5.8661,-.5421,-1.5398;5.5081,-.4019,.9496;4.1238,1.8992,-1.8319;2.51,-.795,.3375;3.0841,2.4576,-2.4538;3.2734,3.3137,-3.6694;1.6633,2.2892,-2.0094;.6867,-2.2334,.7406;-.4777,-1.3092,.7641;-1.4983,-1.1712,-.2301;-.7865,-.4079,1.7249;-2.342,-.2113,.2146;-3.6071,.3558,-.3221;-4.8094,-.0355,.5036;-5.2331,.7615,1.5603;-5.4933,-1.2173,.2408;-6.3199,.3881,2.3369;-6.582,-1.5927,1.0126;-6.9987,-.7899,2.0643;3.7874,1.5659,.3012;3.2321,-.709,-1.6994;6.8053,.0123,-1.4826;5.4365,-.3651,-2.5258;6.1062,-1.6041,-1.4685;6.4577,.1256,1.0582;5.7066,-1.4663,1.0892;4.8525,-.0752,1.7524;5.1189,2.0973,-2.2207;4.3226,3.4047,-3.9482;2.7325,2.9021,-4.5254;2.8798,4.3203,-3.5082;1.2115,3.2622,-1.8006;1.0604,1.8326,-2.7983;1.5603,1.6795,-1.1149;1.0758,-2.3948,1.7469;.3995,-3.2017,.3315;-1.5892,-1.725,-1.151;-.2998,-.1324,2.6458;-3.7246,.0022,-1.3478;-3.534,1.4458,-.3772;-4.7083,1.6835,1.7793;-5.1705,-1.8521,-.5762;-6.6377,1.0198,3.156;-7.1065,-2.5133,.7918;-7.8487,-1.0808,2.6674;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.720337"
                        y3="-1.766294"
                        z3="-0.130083"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.431168"
                        y3="-0.358064"
                        z3="1.457263"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.910383"
                        y3="0.256327"
                        z3="1.404505"/>
                  <atom elementType="C"
                        id="a4"
                        x3="4.936455"
                        y3="-0.134501"
                        z3="-0.421444"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.046894"
                        y3="1.045765"
                        z3="-0.618084"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.458786"
                        y3="-0.348173"
                        z3="-0.702664"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.866082"
                        y3="-0.542067"
                        z3="-1.539808"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.508077"
                        y3="-0.401877"
                        z3="0.94958"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.123786"
                        y3="1.899195"
                        z3="-1.831853"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.509986"
                        y3="-0.795014"
                        z3="0.337469"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.084109"
                        y3="2.457558"
                        z3="-2.453809"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.273429"
                        y3="3.313672"
                        z3="-3.669428"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.663266"
                        y3="2.289207"
                        z3="-2.009394"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.686713"
                        y3="-2.233406"
                        z3="0.740616"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.477693"
                        y3="-1.309236"
                        z3="0.764099"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.498315"
                        y3="-1.171231"
                        z3="-0.230055"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.786463"
                        y3="-0.407874"
                        z3="1.724861"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.342003"
                        y3="-0.211307"
                        z3="0.214582"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.607057"
                        y3="0.355794"
                        z3="-0.322115"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.809391"
                        y3="-0.035508"
                        z3="0.503594"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.233093"
                        y3="0.761534"
                        z3="1.560315"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.493323"
                        y3="-1.217269"
                        z3="0.240782"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.319879"
                        y3="0.388079"
                        z3="2.336862"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.582022"
                        y3="-1.592729"
                        z3="1.012623"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.998739"
                        y3="-0.789879"
                        z3="2.064288"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.787381"
                        y3="1.565892"
                        z3="0.301189"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.232134"
                        y3="-0.709029"
                        z3="-1.699417"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.805348"
                        y3="0.012255"
                        z3="-1.482579"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.436479"
                        y3="-0.365138"
                        z3="-2.525805"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.106165"
                        y3="-1.604142"
                        z3="-1.46847"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.457716"
                        y3="0.125614"
                        z3="1.05817"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.706642"
                        y3="-1.46631"
                        z3="1.089161"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.852456"
                        y3="-0.075188"
                        z3="1.752444"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.118921"
                        y3="2.097268"
                        z3="-2.220698"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.322573"
                        y3="3.404657"
                        z3="-3.948157"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.732533"
                        y3="2.902145"
                        z3="-4.525415"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.879844"
                        y3="4.320288"
                        z3="-3.508219"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.211463"
                        y3="3.262189"
                        z3="-1.800584"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.060352"
                        y3="1.832554"
                        z3="-2.79832"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.560298"
                        y3="1.67947"
                        z3="-1.114861"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.07584"
                        y3="-2.394809"
                        z3="1.746936"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.399512"
                        y3="-3.201716"
                        z3="0.33149"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.589242"
                        y3="-1.724978"
                        z3="-1.150965"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.299794"
                        y3="-0.132422"
                        z3="2.645799"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.724604"
                        y3="0.002225"
                        z3="-1.347847"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.53402"
                        y3="1.445842"
                        z3="-0.377207"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.708342"
                        y3="1.683496"
                        z3="1.779275"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.170474"
                        y3="-1.852128"
                        z3="-0.576169"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.637661"
                        y3="1.019805"
                        z3="3.156006"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-7.106487"
                        y3="-2.513285"
                        z3="0.791796"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-7.848656"
                        y3="-1.080776"
                        z3="2.667399"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
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               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1079.73210035</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2073.31717118</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3153.04927153</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5585.06170932</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2432.01243778</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2154.64970754</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1074.91760719</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00447894</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">91.000082039225</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">91.000082039225</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">182.000164078450</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.466787817503</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
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17.7016 17.8698 17.9181 18.0099 18.2399 18.3755 18.6694 18.7162 18.8482 19.1080 19.2677 19.3660 19.4824 19.7474 19.8329 19.9833 20.1666 20.1980 20.3334 20.3983 20.5775 20.6108 20.7428 20.7746 21.0222 21.1805 21.3368 21.5449 21.6608 21.9969 22.1585 22.1872 22.2993 22.4223 22.5662 22.7123 22.9406 23.0405 23.1373 23.3516 23.4616 23.6235 23.7049 23.9125 24.0075 24.1190 24.2916 24.3931 24.4629 24.7474 24.8188 25.3121 25.3363 25.4741 25.6905 25.7912 25.8688 26.1513 26.3620 26.5021 26.5244 26.7582 26.7974 27.0701 27.2245 27.3182 27.5213 27.6768 27.8000 27.8404 28.0798 28.3285 28.3929 28.4199 28.5864 28.6118 28.6948 28.8199 29.0257 29.1140 29.2139 29.2417 29.4427 29.4794 29.5420 29.6259 29.8298 29.8972 29.9447 30.1260 30.2442 30.3625 30.4986 30.6142 30.8564 30.9809 30.9870 31.1280 31.3221 31.4608 31.5283 31.7436 31.8901 31.9001 32.1337 32.1619 32.2817 32.4903 32.6128 32.8941 32.9817 33.1165 33.1675 33.2282 33.3214 33.4848 33.5795 33.8629 33.9692 34.1264 34.2820 34.3623 34.3997 34.7758 34.9751 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54.0306 54.1930 54.4068 54.6929 54.7486 54.9069 55.1417 55.5049 55.5949 55.7994 56.2463 56.4953 56.5520 56.8186 57.0518 57.2336 57.6055 57.7416 57.9874 58.1439 58.4264 58.5885 58.7636 58.9103 59.0971 59.2616 59.4784 59.6793 59.9738 60.4565 60.5608 60.8683 61.0356 61.3662 61.7786 61.9096 62.1270 62.2401 62.3951 62.8748 63.0108 63.2240 63.4235 63.9167 64.0103 64.3632 64.8431 64.9475 65.0437 65.0931 65.8354 66.1802 66.5272 66.7095 67.0163 67.2026 67.5258 67.5645 67.6538 67.8926 68.2948 68.6676 68.8530 69.1997 69.5951 69.9446 70.0437 70.1757 70.2066 70.5759 70.8071 70.9351 71.0149 71.2250 71.4053 71.7062 71.8842 72.1346 72.2824 72.4187 72.6900 73.0788 73.2675 73.4589 73.5326 73.7673 74.2172 74.2875 74.3948 74.7037 74.8016 74.9692 75.0697 75.4124 75.5058 75.7149 75.9328 76.1570 76.2228 76.2920 76.6846 76.6991 76.8668 77.0648 77.4016 77.6023 77.7216 77.7847 77.9871 78.0891 78.2634 78.6155 78.7191 78.7453 78.8380 78.9157 79.1598 79.3328 79.4121 79.4208 79.5341 79.6067 79.8216 80.0896 80.1888 80.3044 80.3613 80.5346 80.6149 80.8803 80.9945 81.3116 81.3850 81.4508 81.5344 81.7202 81.9011 82.0212 82.0580 82.1609 82.2063 82.3886 82.5499 82.7541 82.9867 83.0752 83.1697 83.4105 83.5244 83.6096 83.7684 83.9079 84.0495 84.1601 84.2917 84.4585 84.5266 84.6541 84.7447 84.9369 84.9891 85.1640 85.1926 85.2589 85.4404 85.5496 85.5810 85.7251 85.7806 85.9040 86.1225 86.1610 86.4129 86.4658 86.5365 86.6435 86.8239 86.9495 87.0312 87.2026 87.2450 87.3895 87.5520 87.6707 87.9111 88.2728 88.3750 88.4480 88.6504 88.6993 88.8000 88.9363 88.9676 89.0968 89.2207 89.3753 89.5328 89.6635 89.7329 89.8393 90.0761 90.1381 90.3613 90.4314 90.5997 90.8792 90.9990 91.1210 91.3161 91.4903 91.6206 91.7697 91.8161 91.9301 92.0037 92.0862 92.2551 92.2808 92.4549 92.5458 92.6535 92.7260 92.7869 92.9755 93.2216 93.3738 93.4716 93.6224 93.6806 93.7701 93.8229 93.9516 94.0718 94.2727 94.4474 94.5255 94.6466 94.9158 94.9768 95.0751 95.1604 95.2149 95.4218 95.6089 95.8044 95.8611 95.9273 96.2105 96.2709 96.3196 96.7060 96.7962 96.9422 96.9832 97.1625 97.3239 97.4009 97.6003 97.7032 97.9208 98.0672 98.0834 98.2313 98.2821 98.4615 98.5436 98.7029 98.7677 98.9289 99.0421 99.2543 99.3919 99.4989 99.5812 99.6219 99.7204 99.9026 99.9614 100.1231 100.2402 100.4758 100.6359 100.8649 100.9901 101.1448 101.1985 101.5727 101.7780 101.9018 102.0836 102.1597 102.3126 102.4619 102.6168 102.7624 103.0271 103.2186 103.2989 103.3899 103.4127 103.6117 103.7423 104.0921 104.2414 104.3063 104.5917 104.9338 105.1171 105.3264 105.4570 105.6533 105.7817 105.8397 105.9056 106.2224 106.2880 106.4156 106.6002 106.6132 106.7750 106.9287 106.9990 107.1490 107.2117 107.3472 107.5271 107.7204 107.8513 108.1005 108.2296 108.4606 108.5673 108.6720 108.6915 108.9693 109.1689 109.2241 109.3235 109.4799 109.6857 109.7565 109.8766 109.9916 110.1212 110.2144 110.2980 110.4439 110.8307 110.8912 111.0849 111.2398 111.3662 111.3854 111.5705 111.6883 111.9093 111.9709 112.0360 112.2080 112.4017 112.5015 112.6868 112.8951 113.0503 113.2356 113.3482 113.4966 113.7459 113.9207 114.0894 114.3427 114.4269 114.5422 114.6758 114.8846 114.9628 115.0555 115.0879 115.3468 115.5767 115.6260 115.7402 115.8454 115.9815 116.3036 116.3614 116.4733 116.6152 116.8210 116.9529 117.1139 117.1406 117.2936 117.3517 117.5352 117.6623 117.8091 117.9504 118.0987 118.1712 118.2264 118.2894 118.5108 118.6808 118.9729 119.0019 119.1608 119.1854 119.3998 119.5848 119.9458 120.0573 120.2089 120.3002 120.3901 120.4943 120.6138 120.8014 120.8595 121.0255 121.3523 121.5598 122.0405 122.0962 122.3112 122.4371 122.6956 122.9504 123.2479 123.4483 123.6794 123.8306 124.0035 124.3233 124.7376 124.9580 125.0076 125.2193 125.3173 125.7379 125.7966 125.9724 126.3233 126.5890 126.8330 126.9967 127.2424 127.4894 127.8466 128.2128 128.3425 128.8405 129.0083 129.0787 129.1982 129.3788 129.5225 129.8182 129.9528 130.0965 130.1771 130.3345 130.6271 130.8461 130.9973 131.1314 131.1665 131.5280 131.6847 131.8534 131.9949 132.1471 132.2502 132.7949 133.0780 133.2367 133.3137 133.4308 133.6390 133.8088 134.1392 134.5173 134.6604 134.8645 134.9868 135.0259 135.2470 135.6419 135.7304 136.0904 136.7598 136.9522 137.0752 137.2271 137.7022 138.0369 138.5055 138.5858 138.9899 139.0991 139.3607 139.8757 140.1561 140.5950 140.7352 141.1781 141.1949 141.2921 141.4171 141.5833 141.8473 142.2163 142.5222 142.7546 142.8235 142.9258 143.2260 143.4844 144.1306 144.2731 144.3728 144.6422 144.6715 144.8083 144.9970 145.1062 145.3208 145.4527 145.7381 145.9722 146.0783 146.3531 146.7093 146.9999 147.1965 147.3945 147.5948 147.9499 148.0991 148.4078 148.4855 148.5931 148.7648 148.9068 149.5046 149.6067 149.7160 149.7864 150.0595 150.1611 150.2103 150.5513 150.8586 150.9276 151.3125 151.4871 151.7304 152.0813 152.2242 152.4479 152.5316 152.6834 152.7327 153.1730 153.3637 153.6388 153.9117 154.0841 154.3670 154.8165 154.9422 155.4206 155.8464 156.4642 156.6254 156.9703 157.4247 157.5681 157.7789 157.8659 158.0949 158.9210 159.1362 159.2818 159.3289 159.5348 159.7087 160.2665 160.6618 161.1786 161.5306 161.5837 161.8692 162.1304 162.5621 163.5716 165.0686 165.1368 166.0727 168.1531 168.5227 169.0537 170.0751 171.8581 172.3814 173.4718 176.6154 179.0679 179.3759 180.1257 182.5003 184.5974 185.5318 186.6286 186.9017 189.0324 189.4148 189.6309 189.9971 192.7305 194.0244 196.7840 199.5385 201.8750 204.7578 205.1448 206.9825 619.1112 621.0224 622.8860 625.8369 631.3391 632.7228 634.9647 635.1995 636.7579 637.0976 638.9834 639.2585 639.4818 641.1759 642.5467 643.7698 644.9083 647.9940 650.5957 651.4239 651.9960 659.4747 1201.3682 1206.9845 1210.1924</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="51">-0.261920 -0.402100 -0.253150 0.125700 -0.021539 -0.109179 -0.273633 -0.259903 -0.237034 0.347175 -0.007591 -0.211514 -0.219023 0.058963 -0.073859 -0.290298 0.011463 0.226664 -0.139512 0.098252 -0.155206 -0.167498 -0.123786 -0.121254 -0.134823 0.105518 0.085199 0.089307 0.084825 0.091261 0.082515 0.084047 0.101857 0.092554 0.078550 0.083744 0.086381 0.089414 0.083529 0.085259 0.109093 0.103372 0.123191 0.146946 0.098289 0.105889 0.108440 0.104642 0.123630 0.123185 0.123968</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="51">8.2619 8.4021 8.2531 5.8743 6.0215 6.1092 6.2736 6.2599 6.2370 5.6528 6.0076 6.2115 6.2190 5.9410 6.0739 6.2903 5.9885 5.7733 6.1395 5.9017 6.1552 6.1675 6.1238 6.1213 6.1348 0.8945 0.9148 0.9107 0.9152 0.9087 0.9175 0.9160 0.8981 0.9074 0.9214 0.9163 0.9136 0.9106 0.9165 0.9147 0.8909 0.8966 0.8768 0.8531 0.9017 0.8941 0.8916 0.8954 0.8764 0.8768 0.8760</array>
                     <array dataType="xsd:double" dictRef="o:za" size="51">8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="51">-0.2619 -0.4021 -0.2531 0.1257 -0.0215 -0.1092 -0.2736 -0.2599 -0.2370 0.3472 -0.0076 -0.2115 -0.2190 0.0590 -0.0739 -0.2903 0.0115 0.2267 -0.1395 0.0983 -0.1552 -0.1675 -0.1238 -0.1213 -0.1348 0.1055 0.0852 0.0893 0.0848 0.0913 0.0825 0.0840 0.1019 0.0926 0.0786 0.0837 0.0864 0.0894 0.0835 0.0853 0.1091 0.1034 0.1232 0.1469 0.0983 0.1059 0.1084 0.1046 0.1236 0.1232 0.1240</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.1224 2.0949 2.3142 3.7323 3.8273 3.8240 3.9114 3.9004 3.8937 4.1949 3.7424 3.9410 3.9473 3.8808 3.6786 4.0489 3.9745 3.6175 3.8871 3.6013 4.0131 4.0048 3.9572 3.9617 3.9629 1.0266 1.0322 1.0015 1.0050 1.0062 1.0023 1.0020 1.0224 1.0096 1.0098 0.9992 0.9987 1.0016 1.0019 1.0133 1.0121 0.9920 1.0184 1.0122 1.0114 1.0063 1.0152 1.0119 1.0002 1.0003 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.1224 2.0949 2.3142 3.7323 3.8273 3.8240 3.9114 3.9004 3.8937 4.1949 3.7424 3.9410 3.9473 3.8808 3.6786 4.0489 3.9745 3.6175 3.8871 3.6013 4.0131 4.0048 3.9572 3.9617 3.9629 1.0266 1.0322 1.0015 1.0050 1.0062 1.0023 1.0020 1.0224 1.0096 1.0098 0.9992 0.9987 1.0016 1.0019 1.0133 1.0121 0.9920 1.0184 1.0122 1.0114 1.0063 1.0152 1.0119 1.0002 1.0003 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="51">-0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="53">1.1650 0.8952 1.9322 1.1441 1.0691 0.9610 0.8619 0.9241 0.9552 0.9035 0.9580 1.0048 1.0122 1.0267 0.9977 0.9940 0.9915 0.9910 0.9938 0.9843 1.8628 0.9990 0.9636 0.9679 0.9975 0.9841 0.9844 0.9866 0.9849 0.9963 0.8841 1.0332 0.9884 1.2329 1.6647 1.6544 0.9545 0.9689 0.9205 0.8482 1.0310 1.0184 1.3855 1.3674 1.4547 0.9775 1.4651 0.9789 1.4305 0.9757 1.4249 0.9758 0.9745</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="53">0 9 0 13 1 9 2 16 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 25 5 9 5 26 6 27 6 28 6 29 7 30 7 31 7 32 8 10 8 33 10 11 10 12 11 34 11 35 11 36 12 37 12 38 12 39 13 14 13 40 13 41 14 15 14 16 15 17 15 42 16 43 17 18 18 19 18 44 18 45 19 20 19 21 20 22 20 46 21 23 21 47 22 24 22 48 23 24 23 49 24 50</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.022898964</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1079.754999316898</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">20.92015 -21.06392 -0.14376 8.11038 -8.28119 -0.17082 -13.39020 12.65829 -0.73191</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.76521</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.94500</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
