<?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">4.2.1</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="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="50">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O O O O O N N 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</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="50">1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.430196"
                        y3="0.978605"
                        z3="-1.168378"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.528714"
                        y3="3.399965"
                        z3="-0.437799"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.518909"
                        y3="3.292446"
                        z3="1.459363"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.809884"
                        y3="-1.834426"
                        z3="0.594505"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.095699"
                        y3="0.055078"
                        z3="1.561003"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.282276"
                        y3="1.329439"
                        z3="0.878967"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.153255"
                        y3="2.820529"
                        z3="0.415167"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.468484"
                        y3="-0.713156"
                        z3="0.87701"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.445567"
                        y3="-1.645271"
                        z3="-1.855492"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.92258"
                        y3="-2.077653"
                        z3="-1.312997"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.894753"
                        y3="-2.589064"
                        z3="0.124128"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.13295"
                        y3="-3.403993"
                        z3="0.494959"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.21435"
                        y3="-0.688289"
                        z3="-0.967285"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.458319"
                        y3="-2.645038"
                        z3="0.446951"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.351658"
                        y3="-1.141518"
                        z3="-3.2968"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.607912"
                        y3="-1.530617"
                        z3="1.479719"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.767785"
                        y3="0.599071"
                        z3="-0.660321"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.440138"
                        y3="-1.090985"
                        z3="-0.457013"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.546926"
                        y3="1.440428"
                        z3="0.136336"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.187225"
                        y3="-0.249967"
                        z3="0.347942"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.75237"
                        y3="1.019937"
                        z3="0.661906"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.605347"
                        y3="-2.021794"
                        z3="2.920958"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.43415"
                        y3="1.32186"
                        z3="-0.307341"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.65965"
                        y3="1.613135"
                        z3="-1.052732"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.795104"
                        y3="1.872585"
                        z3="-0.404967"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.096101"
                        y3="2.161759"
                        z3="-1.058869"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.054491"
                        y3="-2.555229"
                        z3="-1.88339"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.275873"
                        y3="-2.881026"
                        z3="-1.968773"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.652924"
                        y3="-1.27394"
                        z3="-1.424344"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.762405"
                        y3="-1.755379"
                        z3="0.8200"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.014403"
                        y3="-3.226479"
                        z3="0.259105"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.991685"
                        y3="-3.832294"
                        z3="1.490664"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.198361"
                        y3="-4.260028"
                        z3="-0.184209"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.607567"
                        y3="-2.228759"
                        z3="-0.553844"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.272101"
                        y3="-3.363339"
                        z3="0.58833"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.069654"
                        y3="-1.920638"
                        z3="-3.933221"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.284023"
                        y3="-0.262727"
                        z3="-3.387555"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.334911"
                        y3="-0.888669"
                        z3="-3.693758"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.821827"
                        y3="-0.783293"
                        z3="1.352706"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.548074"
                        y3="-1.006101"
                        z3="1.285198"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.808903"
                        y3="-2.08086"
                        z3="-0.686603"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.3353"
                        y3="1.674531"
                        z3="1.293079"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.788881"
                        y3="-1.202184"
                        z3="3.615628"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.379576"
                        y3="-2.773852"
                        z3="3.085071"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.650251"
                        y3="-2.467576"
                        z3="3.200117"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.613729"
                        y3="1.600409"
                        z3="-2.134749"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.781695"
                        y3="1.872895"
                        z3="0.680414"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.468412"
                        y3="3.140352"
                        z3="-0.749975"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.029277"
                        y3="2.146084"
                        z3="-2.145137"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.848224"
                        y3="1.433831"
                        z3="-0.748054"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
               </bondArray>
               <formula concise="C18H24N2O6">
                  <atomArray count="18 24 2 6" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.2023999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C18H24N2O6/c1-4-6-7-8-10-13(3)15-11-14(19(22)23)12-16(20(24)25)18(15)26-17(21)9-5-2/h5,9,11-13H,4,6-8,10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,15,16,25,14,12,11,24,10,18,21,9,20,13,19,23,17,8,7,6,4,5,2,3,1/E:(22,23)(24,25)/CRV:5.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1/rA:50nOO1O1O1O1O1NNCCCCC3CCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s4s5;;s9;s10;s11;s9;s12;s9;s14;s1s13;s13;s7s17;s8s18;s19s20;s16;s1s6;s23;s24;s25;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s18;s21;s22;s22;s22;s24;s25;s26;s26;s26;/rC:-.4302,.9786,-1.1684;.5287,3.4,-.4378;1.5189,3.2924,1.4594;4.8099,-1.8344,.5945;5.0957,.0551,1.561;-1.2823,1.3294,.879;1.1533,2.8205,.4152;4.4685,-.7132,.877;.4456,-1.6453,-1.8555;-.9226,-2.0777,-1.313;-.8948,-2.5891,.1241;-2.133,-3.404,.495;1.2144,-.6883,-.9673;-3.4583,-2.645,.447;.3517,-1.1415,-3.2968;-3.6079,-1.5306,1.4797;.7678,.5991,-.6603;2.4401,-1.091,-.457;1.5469,1.4404,.1363;3.1872,-.25,.3479;2.7524,1.0199,.6619;-3.6053,-2.0218,2.921;-1.4342,1.3219,-.3073;-2.6597,1.6131,-1.0527;-3.7951,1.8726,-.405;-5.0961,2.1618,-1.0589;1.0545,-2.5552,-1.8834;-1.2759,-2.881,-1.9688;-1.6529,-1.2739,-1.4243;-.7624,-1.7554,.82;-.0144,-3.2265,.2591;-1.9917,-3.8323,1.4907;-2.1984,-4.26,-.1842;-3.6076,-2.2288,-.5538;-4.2721,-3.3633,.5883;-.0697,-1.9206,-3.9332;-.284,-.2627,-3.3876;1.3349,-.8887,-3.6938;-2.8218,-.7833,1.3527;-4.5481,-1.0061,1.2852;2.8089,-2.0809,-.6866;3.3353,1.6745,1.2931;-3.7889,-1.2022,3.6156;-4.3796,-2.7739,3.0851;-2.6503,-2.4676,3.2001;-2.6137,1.6004,-2.1347;-3.7817,1.8729,.6804;-5.4684,3.1404,-.75;-5.0293,2.1461,-2.1451;-5.8482,1.4338,-.7481;</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">Number of auxiliary basis functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1538</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">194</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1142</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2504.6756996460 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">CNVNR</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</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">LIBINT</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4.774e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.193 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">0.162 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.358 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="-0.430196"
                                 y3="0.97860537"
                                 z3="-1.16837814">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.52871414"
                                 y3="3.39996524"
                                 z3="-0.43779863">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.5189093"
                                 y3="3.29244562"
                                 z3="1.4593633">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.80988424"
                                 y3="-1.83442573"
                                 z3="0.59450468">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.09569945"
                                 y3="0.05507761"
                                 z3="1.56100328">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.2822756"
                                 y3="1.32943914"
                                 z3="0.87896677">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.15325515"
                                 y3="2.8205291"
                                 z3="0.41516732">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.46848386"
                                 y3="-0.71315633"
                                 z3="0.87701033">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.44556725"
                                 y3="-1.64527079"
                                 z3="-1.85549159">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.9225805"
                                 y3="-2.07765269"
                                 z3="-1.31299653">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.89475318"
                                 y3="-2.58906423"
                                 z3="0.12412797">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.13294994"
                                 y3="-3.40399314"
                                 z3="0.49495893">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.21434992"
                                 y3="-0.68828851"
                                 z3="-0.96728501">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.45831921"
                                 y3="-2.64503847"
                                 z3="0.44695098">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.35165805"
                                 y3="-1.14151839"
                                 z3="-3.29680042">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.60791164"
                                 y3="-1.53061717"
                                 z3="1.47971904">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.7677848"
                                 y3="0.59907085"
                                 z3="-0.66032052">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.4401376"
                                 y3="-1.09098491"
                                 z3="-0.45701325">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.54692608"
                                 y3="1.44042816"
                                 z3="0.13633637">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.18722512"
                                 y3="-0.24996694"
                                 z3="0.34794218">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.75237029"
                                 y3="1.01993691"
                                 z3="0.66190583">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.6053471"
                                 y3="-2.02179418"
                                 z3="2.92095776">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.43415034"
                                 y3="1.3218598"
                                 z3="-0.30734071">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.65965001"
                                 y3="1.61313538"
                                 z3="-1.05273151">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.79510399"
                                 y3="1.87258522"
                                 z3="-0.40496663">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.09610105"
                                 y3="2.16175905"
                                 z3="-1.05886869">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.05449083"
                                 y3="-2.55522943"
                                 z3="-1.88339047">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.27587294"
                                 y3="-2.88102603"
                                 z3="-1.96877326">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.65292405"
                                 y3="-1.27394032"
                                 z3="-1.42434424">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.76240487"
                                 y3="-1.75537901"
                                 z3="0.82000031">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.01440263"
                                 y3="-3.22647891"
                                 z3="0.25910468">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.99168492"
                                 y3="-3.83229429"
                                 z3="1.49066354">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.19836138"
                                 y3="-4.26002821"
                                 z3="-0.18420929">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.60756701"
                                 y3="-2.22875948"
                                 z3="-0.55384439">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.27210104"
                                 y3="-3.36333889"
                                 z3="0.58833017">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.06965427"
                                 y3="-1.92063799"
                                 z3="-3.93322132">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.2840226"
                                 y3="-0.26272747"
                                 z3="-3.38755455">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.33491081"
                                 y3="-0.88866884"
                                 z3="-3.69375784">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.82182672"
                                 y3="-0.78329339"
                                 z3="1.35270648">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.54807394"
                                 y3="-1.00610091"
                                 z3="1.28519848">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.80890304"
                                 y3="-2.08085954"
                                 z3="-0.68660264">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.3353004"
                                 y3="1.67453081"
                                 z3="1.29307893">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.78888059"
                                 y3="-1.20218449"
                                 z3="3.61562826">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.37957568"
                                 y3="-2.77385221"
                                 z3="3.08507115">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.65025064"
                                 y3="-2.46757598"
                                 z3="3.20011668">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.61372896"
                                 y3="1.60040948"
                                 z3="-2.13474917">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.78169511"
                                 y3="1.87289464"
                                 z3="0.68041437">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.46841185"
                                 y3="3.14035178"
                                 z3="-0.74997477">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.02927672"
                                 y3="2.1460838"
                                 z3="-2.14513658">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.84822428"
                                 y3="1.43383149"
                                 z3="-0.7480539">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                        </bondArray>
                        <formula concise="C18H24N2O6">
                           <atomArray count="18 24 2 6" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.2023999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C18H24N2O6/c1-4-6-7-8-10-13(3)15-11-14(19(22)23)12-16(20(24)25)18(15)26-17(21)9-5-2/h5,9,11-13H,4,6-8,10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,15,16,25,14,12,11,24,10,18,21,9,20,13,19,23,17,8,7,6,4,5,2,3,1/E:(22,23)(24,25)/CRV:5.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1/rA:50nOO1O1O1O1O1NNCCCCC3CCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s4s5;;s9;s10;s11;s9;s12;s9;s14;s1s13;s13;s7s17;s8s18;s19s20;s16;s1s6;s23;s24;s25;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s18;s21;s22;s22;s22;s24;s25;s26;s26;s26;/rC:-.4302,.9786,-1.1684;.5287,3.4,-.4378;1.5189,3.2924,1.4594;4.8099,-1.8344,.5945;5.0957,.0551,1.561;-1.2823,1.3294,.879;1.1533,2.8205,.4152;4.4685,-.7132,.877;.4456,-1.6453,-1.8555;-.9226,-2.0777,-1.313;-.8948,-2.5891,.1241;-2.1329,-3.404,.495;1.2143,-.6883,-.9673;-3.4583,-2.645,.447;.3517,-1.1415,-3.2968;-3.6079,-1.5306,1.4797;.7678,.5991,-.6603;2.4401,-1.091,-.457;1.5469,1.4404,.1363;3.1872,-.25,.3479;2.7524,1.0199,.6619;-3.6053,-2.0218,2.921;-1.4342,1.3219,-.3073;-2.6597,1.6131,-1.0527;-3.7951,1.8726,-.405;-5.0961,2.1618,-1.0589;1.0545,-2.5552,-1.8834;-1.2759,-2.881,-1.9688;-1.6529,-1.2739,-1.4243;-.7624,-1.7554,.82;-.0144,-3.2265,.2591;-1.9917,-3.8323,1.4907;-2.1984,-4.26,-.1842;-3.6076,-2.2288,-.5538;-4.2721,-3.3633,.5883;-.0697,-1.9206,-3.9332;-.284,-.2627,-3.3876;1.3349,-.8887,-3.6938;-2.8218,-.7833,1.3527;-4.5481,-1.0061,1.2852;2.8089,-2.0809,-.6866;3.3353,1.6745,1.2931;-3.7889,-1.2022,3.6156;-4.3796,-2.7739,3.0851;-2.6503,-2.4676,3.2001;-2.6137,1.6004,-2.1347;-3.7817,1.8729,.6804;-5.4684,3.1404,-.75;-5.0293,2.1461,-2.1451;-5.8482,1.4338,-.7481;</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="4">def2/J RIJCOSX GRIDX6 NOFINALGRIDX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">grid4 nofinalgrid</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 8</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="-0.430196"
                        y3="0.978605"
                        z3="-1.168378"/>
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                        id="a2"
                        x3="0.528714"
                        y3="3.399965"
                        z3="-0.437799"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.518909"
                        y3="3.292446"
                        z3="1.459363"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.809884"
                        y3="-1.834426"
                        z3="0.594505"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.095699"
                        y3="0.055078"
                        z3="1.561003"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.282276"
                        y3="1.329439"
                        z3="0.878967"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.153255"
                        y3="2.820529"
                        z3="0.415167"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.468484"
                        y3="-0.713156"
                        z3="0.87701"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.445567"
                        y3="-1.645271"
                        z3="-1.855492"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.92258"
                        y3="-2.077653"
                        z3="-1.312997"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.894753"
                        y3="-2.589064"
                        z3="0.124128"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.13295"
                        y3="-3.403993"
                        z3="0.494959"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.21435"
                        y3="-0.688289"
                        z3="-0.967285"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.458319"
                        y3="-2.645038"
                        z3="0.446951"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.351658"
                        y3="-1.141518"
                        z3="-3.2968"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.607912"
                        y3="-1.530617"
                        z3="1.479719"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.767785"
                        y3="0.599071"
                        z3="-0.660321"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.440138"
                        y3="-1.090985"
                        z3="-0.457013"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.546926"
                        y3="1.440428"
                        z3="0.136336"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.187225"
                        y3="-0.249967"
                        z3="0.347942"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.75237"
                        y3="1.019937"
                        z3="0.661906"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.605347"
                        y3="-2.021794"
                        z3="2.920958"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.43415"
                        y3="1.32186"
                        z3="-0.307341"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.65965"
                        y3="1.613135"
                        z3="-1.052732"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.795104"
                        y3="1.872585"
                        z3="-0.404967"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.096101"
                        y3="2.161759"
                        z3="-1.058869"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.054491"
                        y3="-2.555229"
                        z3="-1.88339"/>
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                        id="a28"
                        x3="-1.275873"
                        y3="-2.881026"
                        z3="-1.968773"/>
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                        id="a29"
                        x3="-1.652924"
                        y3="-1.27394"
                        z3="-1.424344"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.762405"
                        y3="-1.755379"
                        z3="0.8200"/>
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                        id="a31"
                        x3="-0.014403"
                        y3="-3.226479"
                        z3="0.259105"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.991685"
                        y3="-3.832294"
                        z3="1.490664"/>
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                        id="a33"
                        x3="-2.198361"
                        y3="-4.260028"
                        z3="-0.184209"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.607567"
                        y3="-2.228759"
                        z3="-0.553844"/>
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                        id="a35"
                        x3="-4.272101"
                        y3="-3.363339"
                        z3="0.58833"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.069654"
                        y3="-1.920638"
                        z3="-3.933221"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.284023"
                        y3="-0.262727"
                        z3="-3.387555"/>
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                        id="a38"
                        x3="1.334911"
                        y3="-0.888669"
                        z3="-3.693758"/>
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                        id="a39"
                        x3="-2.821827"
                        y3="-0.783293"
                        z3="1.352706"/>
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                        id="a40"
                        x3="-4.548074"
                        y3="-1.006101"
                        z3="1.285198"/>
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                        id="a41"
                        x3="2.808903"
                        y3="-2.08086"
                        z3="-0.686603"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.3353"
                        y3="1.674531"
                        z3="1.293079"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.788881"
                        y3="-1.202184"
                        z3="3.615628"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.379576"
                        y3="-2.773852"
                        z3="3.085071"/>
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                        id="a45"
                        x3="-2.650251"
                        y3="-2.467576"
                        z3="3.200117"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.613729"
                        y3="1.600409"
                        z3="-2.134749"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.781695"
                        y3="1.872895"
                        z3="0.680414"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.468412"
                        y3="3.140352"
                        z3="-0.749975"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.029277"
                        y3="2.146084"
                        z3="-2.145137"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.848224"
                        y3="1.433831"
                        z3="-0.748054"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
               </bondArray>
               <formula concise="C18H24N2O6">
                  <atomArray count="18 24 2 6" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.2023999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C18H24N2O6/c1-4-6-7-8-10-13(3)15-11-14(19(22)23)12-16(20(24)25)18(15)26-17(21)9-5-2/h5,9,11-13H,4,6-8,10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,15,16,25,14,12,11,24,10,18,21,9,20,13,19,23,17,8,7,6,4,5,2,3,1/E:(22,23)(24,25)/CRV:5.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1/rA:50nOO1O1O1O1O1NNCCCCC3CCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s4s5;;s9;s10;s11;s9;s12;s9;s14;s1s13;s13;s7s17;s8s18;s19s20;s16;s1s6;s23;s24;s25;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s18;s21;s22;s22;s22;s24;s25;s26;s26;s26;/rC:-.4302,.9786,-1.1684;.5287,3.4,-.4378;1.5189,3.2924,1.4594;4.8099,-1.8344,.5945;5.0957,.0551,1.561;-1.2823,1.3294,.879;1.1533,2.8205,.4152;4.4685,-.7132,.877;.4456,-1.6453,-1.8555;-.9226,-2.0777,-1.313;-.8948,-2.5891,.1241;-2.133,-3.404,.495;1.2144,-.6883,-.9673;-3.4583,-2.645,.447;.3517,-1.1415,-3.2968;-3.6079,-1.5306,1.4797;.7678,.5991,-.6603;2.4401,-1.091,-.457;1.5469,1.4404,.1363;3.1872,-.25,.3479;2.7524,1.0199,.6619;-3.6053,-2.0218,2.921;-1.4342,1.3219,-.3073;-2.6597,1.6131,-1.0527;-3.7951,1.8726,-.405;-5.0961,2.1618,-1.0589;1.0545,-2.5552,-1.8834;-1.2759,-2.881,-1.9688;-1.6529,-1.2739,-1.4243;-.7624,-1.7554,.82;-.0144,-3.2265,.2591;-1.9917,-3.8323,1.4907;-2.1984,-4.26,-.1842;-3.6076,-2.2288,-.5538;-4.2721,-3.3633,.5883;-.0697,-1.9206,-3.9332;-.284,-.2627,-3.3876;1.3349,-.8887,-3.6938;-2.8218,-.7833,1.3527;-4.5481,-1.0061,1.2852;2.8089,-2.0809,-.6866;3.3353,1.6745,1.2931;-3.7889,-1.2022,3.6156;-4.3796,-2.7739,3.0851;-2.6503,-2.4676,3.2001;-2.6137,1.6004,-2.1347;-3.7817,1.8729,.6804;-5.4684,3.1404,-.75;-5.0293,2.1461,-2.1451;-5.8482,1.4338,-.7481;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1261.15499190</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2504.67569965</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3765.83069155</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6696.44425827</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2930.61356672</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2517.18735491</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1256.03236301</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00407842</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">97.000623497430</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">97.000623497430</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">194.001246994860</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-118.901616802479</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
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81.1710 81.2423 81.2987 81.5588 81.6587 81.7131 81.9659 82.0014 82.1718 82.4524 82.5642 82.7646 82.7753 82.9340 83.0594 83.3054 83.3412 83.5787 83.7551 83.8489 83.9568 84.2059 84.2757 84.3496 84.5272 84.8080 84.8737 85.1055 85.2680 85.4183 85.5625 85.6259 85.9199 85.9768 86.1405 86.2325 86.2740 86.4406 86.6999 86.7551 86.7891 86.8895 87.0476 87.1627 87.3630 87.5262 87.5656 87.6636 87.7106 87.8870 87.9181 88.0884 88.3262 88.4965 88.5940 88.6814 88.8439 88.9314 89.1097 89.3004 89.3520 89.4452 89.6390 89.7289 89.8087 90.0724 90.1629 90.2798 90.3701 90.3983 90.5548 90.7399 90.7977 90.9877 91.2943 91.4078 91.5286 91.5660 91.6791 91.7556 91.8872 92.1218 92.4190 92.5323 92.5679 92.7187 93.0500 93.0921 93.3104 93.3304 93.4599 93.9157 94.0078 94.1713 94.2313 94.3909 94.5648 94.7006 94.8602 94.8856 95.2473 95.3440 95.6033 95.7113 95.9023 96.0746 96.2192 96.3600 96.5071 96.6275 96.7736 96.9279 97.1344 97.3157 97.5812 97.8032 97.8262 98.0202 98.3133 98.4054 98.6570 98.7612 98.8487 98.8975 99.0577 99.1782 99.3282 99.5337 99.6342 99.7040 99.9134 100.1079 100.2531 100.6278 100.7846 100.9081 101.0963 101.3159 101.5497 101.5878 101.6382 101.9125 102.0790 102.1820 102.3185 102.4221 102.8867 103.1482 103.3148 103.4581 103.5579 103.6783 103.8704 104.0625 104.2460 104.4031 104.5379 104.9078 105.0651 105.3333 105.4506 105.4924 105.7560 105.9557 105.9842 106.2874 106.4106 106.5015 106.7120 106.8693 106.9921 107.2169 107.5052 107.6753 107.7681 108.0460 108.1142 108.3248 108.6085 108.6514 108.8732 109.0534 109.1703 109.3687 109.4420 109.5808 109.7327 109.9800 110.0630 110.2662 110.4661 110.7086 110.8033 110.9128 110.9765 111.1303 111.1671 111.5364 111.6916 111.8160 111.8850 111.9314 112.1231 112.2602 112.4042 112.4747 112.6913 112.8546 113.0428 113.2334 113.2557 113.5022 113.6350 113.7983 113.9097 113.9924 114.2219 114.4079 114.4538 114.6425 114.7440 114.8575 115.0335 115.0729 115.2020 115.3379 115.3700 115.5464 115.7563 115.9839 116.3236 116.3912 116.4931 116.7673 116.8521 116.9545 117.0653 117.2896 117.4330 117.4970 117.7191 117.8325 117.9724 118.1528 118.2754 118.4830 118.6303 118.7976 118.9391 119.0233 119.1425 119.3988 119.5377 119.6969 119.8258 120.0379 120.2942 120.4072 120.6937 120.7583 120.8851 121.1207 121.2347 121.2838 121.7329 122.1253 122.2532 122.6542 122.9014 123.2609 123.3868 123.4655 123.5615 123.7091 123.8322 124.0721 124.1770 124.5523 124.6502 124.8521 124.9472 125.1723 125.3434 125.5759 125.8101 126.0218 126.5341 126.7001 126.9514 127.1764 127.6431 127.7737 128.0497 128.2643 128.3670 128.4760 128.8159 129.0211 129.1308 129.2927 129.5814 129.6382 129.7609 129.9514 130.2296 130.5622 130.6241 130.7459 130.7642 131.0379 131.1373 131.3781 131.6211 131.8122 131.9603 132.1783 132.2889 132.4896 132.6717 132.7828 133.0623 133.2593 133.4016 133.5681 133.7652 134.2246 134.2450 134.6477 134.7547 135.1349 135.2651 135.4757 135.6816 136.0064 136.2118 136.3387 136.5893 136.7381 136.8569 136.9688 137.2949 137.4689 137.6742 138.0653 138.1407 138.4719 138.5140 139.0927 139.3478 139.3968 139.7238 140.0059 140.2083 140.4104 140.4289 140.6670 140.8127 141.0997 141.1935 141.4339 141.7384 141.7837 141.9647 142.0516 142.4501 142.5960 142.6888 142.9680 143.1453 143.3394 143.4667 143.7330 143.8797 144.1589 144.4523 144.6287 145.1296 145.5731 145.6365 145.8758 145.9205 146.1630 146.6851 147.1242 147.3034 147.4197 147.5270 147.7165 147.8790 147.9750 148.0397 148.2629 148.3795 148.6940 148.8053 149.0047 149.1127 149.2337 149.3466 149.6521 149.7424 149.9620 150.1557 150.5808 150.7304 150.7715 151.1687 151.2566 151.6770 151.7742 151.9806 152.4309 152.6055 152.6423 152.8699 153.2776 153.4997 153.6752 153.8961 153.9978 154.3018 154.3397 154.6381 154.7663 155.1074 155.3641 155.5004 155.6531 155.8597 155.9239 156.3620 156.4254 156.5123 157.0328 157.3196 157.6482 157.7505 158.1815 158.4430 158.8572 158.9995 159.3617 159.5023 159.8666 160.2219 160.3210 160.6443 161.0952 161.4996 161.8405 161.8910 162.6850 163.0904 165.0254 165.5711 166.3467 166.7545 167.4348 169.5125 170.9319 171.9644 172.2511 172.7566 173.7186 173.8306 175.9803 176.2816 176.6585 177.2634 177.7302 178.0971 178.2993 178.5255 178.7622 178.8272 179.6787 180.6512 181.0311 181.5350 186.6917 187.8341 188.4667 188.9717 189.3884 189.6637 190.2710 190.6979 191.3563 192.1828 192.2397 192.5556 195.6017 196.5281 197.2250 197.8701 199.0975 201.6348 201.8287 203.5549 204.5986 205.7584 206.1893 206.6652 207.5543 208.0734 209.1521 619.6389 623.5299 630.8040 631.8086 633.6421 635.7522 637.0919 638.2320 639.7438 640.0508 642.2643 642.7816 643.2501 644.0704 646.1535 646.9290 648.4897 653.7578 891.7374 891.9888 1201.7381 1203.2195 1203.5897 1203.8661 1205.3012 1214.7847</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="50">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O O O O O N N 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</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="50">-0.277595 -0.319926 -0.314172 -0.332005 -0.327126 -0.333703 0.503908 0.508594 0.052859 -0.171568 -0.114695 -0.178643 -0.016477 -0.125247 -0.283288 -0.107925 0.150005 -0.022420 0.065612 -0.077971 -0.055380 -0.258669 0.367540 -0.249897 -0.008704 -0.195327 0.048798 0.088457 0.056360 0.079315 0.076373 0.086164 0.073828 0.069063 0.077745 0.093421 0.092691 0.102287 0.050784 0.061169 0.140191 0.165568 0.089181 0.078031 0.074730 0.109031 0.132137 0.100113 0.082372 0.094411</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="50">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O O O O O N N 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</array>
                     <array dataType="xsd:double" dictRef="o:na" size="50">8.2776 8.3199 8.3142 8.3320 8.3271 8.3337 6.4961 6.4914 5.9471 6.1716 6.1147 6.1786 6.0165 6.1252 6.2833 6.1079 5.8500 6.0224 5.9344 6.0780 6.0554 6.2587 5.6325 6.2499 6.0087 6.1953 0.9512 0.9115 0.9436 0.9207 0.9236 0.9138 0.9262 0.9309 0.9223 0.9066 0.9073 0.8977 0.9492 0.9388 0.8598 0.8344 0.9108 0.9220 0.9253 0.8910 0.8679 0.8999 0.9176 0.9056</array>
                     <array dataType="xsd:double" dictRef="o:za" size="50">8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 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</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="50">-0.2776 -0.3199 -0.3142 -0.3320 -0.3271 -0.3337 0.5039 0.5086 0.0529 -0.1716 -0.1147 -0.1786 -0.0165 -0.1252 -0.2833 -0.1079 0.1500 -0.0224 0.0656 -0.0780 -0.0554 -0.2587 0.3675 -0.2499 -0.0087 -0.1953 0.0488 0.0885 0.0564 0.0793 0.0764 0.0862 0.0738 0.0691 0.0777 0.0934 0.0927 0.1023 0.0508 0.0612 0.1402 0.1656 0.0892 0.0780 0.0747 0.1090 0.1321 0.1001 0.0824 0.0944</array>
                     <array dataType="xsd:double" dictRef="o:va" size="50">2.1114 1.9127 1.9358 1.9256 1.9292 2.1516 4.1453 4.1794 3.8362 3.8578 3.8209 3.9232 3.7252 3.8632 3.9403 3.8972 4.0507 4.0074 3.9270 4.0826 4.1493 3.9573 4.1952 3.9127 3.8372 3.9543 1.0190 1.0135 1.0137 1.0118 1.0153 1.0037 1.0108 1.0095 1.0084 1.0040 1.0087 1.0048 1.0190 1.0044 1.0299 1.0379 1.0068 1.0025 1.0028 1.0237 1.0148 0.9991 1.0105 0.9999</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="50">2.1114 1.9127 1.9358 1.9256 1.9292 2.1516 4.1453 4.1794 3.8362 3.8578 3.8209 3.9232 3.7252 3.8632 3.9403 3.8972 4.0507 4.0074 3.9270 4.0826 4.1493 3.9573 4.1952 3.9127 3.8372 3.9543 1.0190 1.0135 1.0137 1.0118 1.0153 1.0037 1.0108 1.0095 1.0084 1.0040 1.0087 1.0048 1.0190 1.0044 1.0299 1.0379 1.0068 1.0025 1.0028 1.0237 1.0148 0.9991 1.0105 0.9999</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="50">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="52">0.9517 1.0190 0.2106 1.5701 1.5934 0.2035 1.6000 1.6025 1.9968 0.9249 0.9901 0.9289 0.8674 0.9429 1.0441 0.8980 1.0016 1.0046 0.9184 1.0013 1.0083 0.9244 1.0220 1.0123 1.3689 1.4023 0.9358 1.0035 1.0067 0.9905 0.9863 0.9932 0.9464 1.0026 1.0010 1.4041 1.4625 0.8839 1.4513 1.4917 0.8505 0.9962 0.9976 0.9911 1.0789 1.8193 0.9755 0.9715 0.9601 0.9764 0.9989 0.9732</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="52">0 16 0 22 1 2 1 6 2 6 3 4 3 7 4 7 5 22 6 18 7 19 8 9 8 12 8 14 8 26 9 10 9 27 9 28 10 11 10 29 10 30 11 13 11 31 11 32 12 16 12 17 13 15 13 33 13 34 14 35 14 36 14 37 15 21 15 38 15 39 16 18 17 19 17 40 18 20 19 20 20 41 21 42 21 43 21 44 22 23 23 24 23 45 24 25 24 46 25 47 25 48 25 49</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.028196939</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1261.183188838221</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-46.25511 44.00036 -2.25474 -25.68258 24.79909 -0.88349 -5.49079 3.91865 -1.57214</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.88722</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.33874</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
