<?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="48">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O N 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</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="48">1 1 1 1 2 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</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.054648"
                        y3="-1.670974"
                        z3="0.643766"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.683573"
                        y3="0.326714"
                        z3="-1.753268"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.005882"
                        y3="-0.818417"
                        z3="-1.415636"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.422928"
                        y3="3.862697"
                        z3="-0.991945"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.405241"
                        y3="1.717629"
                        z3="-0.245117"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.512742"
                        y3="2.710936"
                        z3="-1.188064"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.557458"
                        y3="3.432917"
                        z3="-1.572005"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.342515"
                        y3="0.673085"
                        z3="0.445239"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.139431"
                        y3="0.711704"
                        z3="1.9625"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.848116"
                        y3="1.762578"
                        z3="0.008537"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.087842"
                        y3="-0.679847"
                        z3="-0.220699"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.154015"
                        y3="2.81407"
                        z3="-0.801976"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.457036"
                        y3="2.077449"
                        z3="2.551282"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.534807"
                        y3="0.523446"
                        z3="-0.425365"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.134083"
                        y3="-3.003579"
                        z3="0.142397"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.162981"
                        y3="-3.94864"
                        z3="1.321077"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.063464"
                        y3="-0.522823"
                        z3="0.256389"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.153876"
                        y3="-4.01556"
                        z3="2.095701"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.157926"
                        y3="1.70561"
                        z3="-1.878451"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.407835"
                        y3="3.731995"
                        z3="-1.051017"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.562768"
                        y3="-1.430069"
                        z3="-0.725638"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.294582"
                        y3="-0.860867"
                        z3="-1.923394"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.41181"
                        y3="2.175796"
                        z3="-2.100208"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.079091"
                        y3="-4.980227"
                        z3="3.235581"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.816231"
                        y3="-6.07759"
                        z3="3.356101"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.408325"
                        y3="0.854187"
                        z3="0.283852"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.868619"
                        y3="0.401649"
                        z3="2.244134"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.814217"
                        y3="-0.023986"
                        z3="2.400956"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.260212"
                        y3="2.623652"
                        z3="-0.513812"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.045319"
                        y3="1.922419"
                        z3="1.070132"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.46398"
                        y3="2.405087"
                        z3="2.284411"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.240272"
                        y3="2.852686"
                        z3="2.230719"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.408527"
                        y3="2.03693"
                        z3="3.63956"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.678182"
                        y3="-3.256644"
                        z3="-0.543815"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.073769"
                        y3="-3.050814"
                        z3="-0.412574"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.401385"
                        y3="-4.9393"
                        z3="0.925472"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.985607"
                        y3="-3.678344"
                        z3="1.989479"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.094662"
                        y3="-0.63712"
                        z3="1.328102"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.399008"
                        y3="-3.02322"
                        z3="2.486689"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.964922"
                        y3="-4.298913"
                        z3="1.418879"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.669377"
                        y3="0.793659"
                        z3="-2.17472"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.156086"
                        y3="4.650231"
                        z3="-0.544503"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.051808"
                        y3="-2.375732"
                        z3="-0.558604"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.484603"
                        y3="-1.166178"
                        z3="-2.939856"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.21586"
                        y3="1.68063"
                        z3="-2.621213"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.349586"
                        y3="-4.749904"
                        z3="4.008085"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.706878"
                        y3="-6.743676"
                        z3="4.202543"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.553401"
                        y3="-6.356289"
                        z3="2.611356"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
               </bondArray>
               <formula concise="C18H23N3O4">
                  <atomArray count="18 23 3 4" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">322.2102999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C18H23N3O4/c1-3-5-6-11-25-17(22)16(4-2)21(13-15-8-7-12-24-15)18(23)20-10-9-19-14-20/h3,7-10,12,14,16H,1,4-6,11,13H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48nOOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:.0546,-1.671,.6438;-2.6836,.3267,-1.7533;.0059,-.8184,-1.4156;-.4229,3.8627,-.9919;-.4052,1.7176,-.2451;1.5127,2.7109,-1.1881;3.5575,3.4329,-1.572;.3425,.6731,.4452;.1394,.7117,1.9625;-1.8481,1.7626,.0085;.0878,-.6798,-.2207;.154,2.8141,-.802;.457,2.0774,2.5513;-2.5348,.5234,-.4254;-.1341,-3.0036,.1424;-.163,-3.9486,1.3211;-3.0635,-.5228,.2564;1.1539,-4.0156,2.0957;2.1579,1.7056,-1.8785;2.4078,3.732,-1.051;-3.5628,-1.4301,-.7256;-3.2946,-.8609,-1.9234;3.4118,2.1758,-2.1002;1.0791,-4.9802,3.2356;1.8162,-6.0776,3.3561;1.4083,.8542,.2839;-.8686,.4016,2.2441;.8142,-.024,2.401;-2.2602,2.6237,-.5138;-2.0453,1.9224,1.0701;1.464,2.4051,2.2844;-.2403,2.8527,2.2307;.4085,2.0369,3.6396;.6782,-3.2566,-.5438;-1.0738,-3.0508,-.4126;-.4014,-4.9393,.9255;-.9856,-3.6783,1.9895;-3.0947,-.6371,1.3281;1.399,-3.0232,2.4867;1.9649,-4.2989,1.4189;1.6694,.7937,-2.1747;2.1561,4.6502,-.5445;-4.0518,-2.3757,-.5586;-3.4846,-1.1662,-2.9399;4.2159,1.6806,-2.6212;.3496,-4.7499,4.0081;1.7069,-6.7437,4.2025;2.5534,-6.3563,2.6114;</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">1478</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">184</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1097</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2309.7865586329 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">1.816e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.188 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">0.148 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.339 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="0.05464793"
                                 y3="-1.67097381"
                                 z3="0.64376625">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.68357262"
                                 y3="0.32671368"
                                 z3="-1.7532683">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.00588231"
                                 y3="-0.81841697"
                                 z3="-1.41563594">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.42292815"
                                 y3="3.86269666"
                                 z3="-0.99194456">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.40524057"
                                 y3="1.71762895"
                                 z3="-0.24511705">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.51274206"
                                 y3="2.71093562"
                                 z3="-1.18806409">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.55745805"
                                 y3="3.43291738"
                                 z3="-1.5720053">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.34251519"
                                 y3="0.67308513"
                                 z3="0.44523929">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.13943149"
                                 y3="0.71170377"
                                 z3="1.96249981">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.84811563"
                                 y3="1.76257762"
                                 z3="0.00853726">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.08784195"
                                 y3="-0.67984716"
                                 z3="-0.2206987">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.15401499"
                                 y3="2.81407049"
                                 z3="-0.80197603">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.45703565"
                                 y3="2.07744879"
                                 z3="2.55128168">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.53480739"
                                 y3="0.52344568"
                                 z3="-0.42536455">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.13408341"
                                 y3="-3.00357928"
                                 z3="0.14239653">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.16298097"
                                 y3="-3.94863986"
                                 z3="1.32107725">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.06346367"
                                 y3="-0.52282318"
                                 z3="0.25638872">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.15387588"
                                 y3="-4.01556023"
                                 z3="2.0957014">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.15792618"
                                 y3="1.70561031"
                                 z3="-1.87845146">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.40783522"
                                 y3="3.73199513"
                                 z3="-1.05101686">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.56276816"
                                 y3="-1.43006885"
                                 z3="-0.72563764">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.29458209"
                                 y3="-0.86086682"
                                 z3="-1.92339412">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.41181032"
                                 y3="2.17579648"
                                 z3="-2.1002083">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.07909078"
                                 y3="-4.98022734"
                                 z3="3.23558117">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.81623098"
                                 y3="-6.07759031"
                                 z3="3.35610082">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.40832467"
                                 y3="0.85418721"
                                 z3="0.2838521">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.86861851"
                                 y3="0.40164887"
                                 z3="2.24413383">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.81421696"
                                 y3="-0.02398576"
                                 z3="2.40095606">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.26021186"
                                 y3="2.62365217"
                                 z3="-0.51381193">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.04531855"
                                 y3="1.92241869"
                                 z3="1.07013151">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.46398006"
                                 y3="2.40508653"
                                 z3="2.28441062">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.24027206"
                                 y3="2.8526862"
                                 z3="2.23071929">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.40852719"
                                 y3="2.03692982"
                                 z3="3.63955991">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.67818198"
                                 y3="-3.25664383"
                                 z3="-0.54381544">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.07376926"
                                 y3="-3.05081445"
                                 z3="-0.41257363">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.40138499"
                                 y3="-4.93930012"
                                 z3="0.92547209">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.98560742"
                                 y3="-3.67834404"
                                 z3="1.98947879">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.09466234"
                                 y3="-0.63712043"
                                 z3="1.32810171">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.39900827"
                                 y3="-3.02322016"
                                 z3="2.48668855">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.96492246"
                                 y3="-4.29891288"
                                 z3="1.41887945">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.66937684"
                                 y3="0.79365867"
                                 z3="-2.17471975">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.15608565"
                                 y3="4.65023068"
                                 z3="-0.54450253">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.05180808"
                                 y3="-2.37573249"
                                 z3="-0.55860368">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.48460322"
                                 y3="-1.16617797"
                                 z3="-2.93985566">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.21586003"
                                 y3="1.68063024"
                                 z3="-2.62121296">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.34958642"
                                 y3="-4.74990371"
                                 z3="4.00808468">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.70687787"
                                 y3="-6.74367634"
                                 z3="4.20254277">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.55340083"
                                 y3="-6.35628914"
                                 z3="2.61135603">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                        </bondArray>
                        <formula concise="C18H23N3O4">
                           <atomArray count="18 23 3 4" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">322.2102999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C18H23N3O4/c1-3-5-6-11-25-17(22)16(4-2)21(13-15-8-7-12-24-15)18(23)20-10-9-19-14-20/h3,7-10,12,14,16H,1,4-6,11,13H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48nOOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:.0546,-1.671,.6438;-2.6836,.3267,-1.7533;.0059,-.8184,-1.4156;-.4229,3.8627,-.9919;-.4052,1.7176,-.2451;1.5127,2.7109,-1.1881;3.5575,3.4329,-1.572;.3425,.6731,.4452;.1394,.7117,1.9625;-1.8481,1.7626,.0085;.0878,-.6798,-.2207;.154,2.8141,-.802;.457,2.0774,2.5513;-2.5348,.5234,-.4254;-.1341,-3.0036,.1424;-.163,-3.9486,1.3211;-3.0635,-.5228,.2564;1.1539,-4.0156,2.0957;2.1579,1.7056,-1.8785;2.4078,3.732,-1.051;-3.5628,-1.4301,-.7256;-3.2946,-.8609,-1.9234;3.4118,2.1758,-2.1002;1.0791,-4.9802,3.2356;1.8162,-6.0776,3.3561;1.4083,.8542,.2839;-.8686,.4016,2.2441;.8142,-.024,2.401;-2.2602,2.6237,-.5138;-2.0453,1.9224,1.0701;1.464,2.4051,2.2844;-.2403,2.8527,2.2307;.4085,2.0369,3.6396;.6782,-3.2566,-.5438;-1.0738,-3.0508,-.4126;-.4014,-4.9393,.9255;-.9856,-3.6783,1.9895;-3.0947,-.6371,1.3281;1.399,-3.0232,2.4867;1.9649,-4.2989,1.4189;1.6694,.7937,-2.1747;2.1561,4.6502,-.5445;-4.0518,-2.3757,-.5586;-3.4846,-1.1662,-2.9399;4.2159,1.6806,-2.6212;.3496,-4.7499,4.0081;1.7069,-6.7437,4.2025;2.5534,-6.3563,2.6114;</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 cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "1-OCTANOL"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
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                        id="a1"
                        x3="0.054648"
                        y3="-1.670974"
                        z3="0.643766"/>
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                        x3="-2.683573"
                        y3="0.326714"
                        z3="-1.753268"/>
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                        x3="0.005882"
                        y3="-0.818417"
                        z3="-1.415636"/>
                  <atom elementType="O"
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                        x3="-0.422928"
                        y3="3.862697"
                        z3="-0.991945"/>
                  <atom elementType="N"
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                        x3="-0.405241"
                        y3="1.717629"
                        z3="-0.245117"/>
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                        x3="1.512742"
                        y3="2.710936"
                        z3="-1.188064"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.557458"
                        y3="3.432917"
                        z3="-1.572005"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.342515"
                        y3="0.673085"
                        z3="0.445239"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.139431"
                        y3="0.711704"
                        z3="1.9625"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.848116"
                        y3="1.762578"
                        z3="0.008537"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.087842"
                        y3="-0.679847"
                        z3="-0.220699"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.154015"
                        y3="2.81407"
                        z3="-0.801976"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.457036"
                        y3="2.077449"
                        z3="2.551282"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.534807"
                        y3="0.523446"
                        z3="-0.425365"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.134083"
                        y3="-3.003579"
                        z3="0.142397"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.162981"
                        y3="-3.94864"
                        z3="1.321077"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.063464"
                        y3="-0.522823"
                        z3="0.256389"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.153876"
                        y3="-4.01556"
                        z3="2.095701"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.157926"
                        y3="1.70561"
                        z3="-1.878451"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.407835"
                        y3="3.731995"
                        z3="-1.051017"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.562768"
                        y3="-1.430069"
                        z3="-0.725638"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.294582"
                        y3="-0.860867"
                        z3="-1.923394"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.41181"
                        y3="2.175796"
                        z3="-2.100208"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.079091"
                        y3="-4.980227"
                        z3="3.235581"/>
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                        id="a25"
                        x3="1.816231"
                        y3="-6.07759"
                        z3="3.356101"/>
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                        id="a26"
                        x3="1.408325"
                        y3="0.854187"
                        z3="0.283852"/>
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                        id="a27"
                        x3="-0.868619"
                        y3="0.401649"
                        z3="2.244134"/>
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                        x3="0.814217"
                        y3="-0.023986"
                        z3="2.400956"/>
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                        id="a29"
                        x3="-2.260212"
                        y3="2.623652"
                        z3="-0.513812"/>
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                        id="a30"
                        x3="-2.045319"
                        y3="1.922419"
                        z3="1.070132"/>
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                        x3="1.46398"
                        y3="2.405087"
                        z3="2.284411"/>
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                        id="a32"
                        x3="-0.240272"
                        y3="2.852686"
                        z3="2.230719"/>
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                        id="a33"
                        x3="0.408527"
                        y3="2.03693"
                        z3="3.63956"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.678182"
                        y3="-3.256644"
                        z3="-0.543815"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.073769"
                        y3="-3.050814"
                        z3="-0.412574"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.401385"
                        y3="-4.9393"
                        z3="0.925472"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.985607"
                        y3="-3.678344"
                        z3="1.989479"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.094662"
                        y3="-0.63712"
                        z3="1.328102"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.399008"
                        y3="-3.02322"
                        z3="2.486689"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.964922"
                        y3="-4.298913"
                        z3="1.418879"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.669377"
                        y3="0.793659"
                        z3="-2.17472"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.156086"
                        y3="4.650231"
                        z3="-0.544503"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.051808"
                        y3="-2.375732"
                        z3="-0.558604"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.484603"
                        y3="-1.166178"
                        z3="-2.939856"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.21586"
                        y3="1.68063"
                        z3="-2.621213"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.349586"
                        y3="-4.749904"
                        z3="4.008085"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.706878"
                        y3="-6.743676"
                        z3="4.202543"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.553401"
                        y3="-6.356289"
                        z3="2.611356"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
               </bondArray>
               <formula concise="C18H23N3O4">
                  <atomArray count="18 23 3 4" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">322.2102999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C18H23N3O4/c1-3-5-6-11-25-17(22)16(4-2)21(13-15-8-7-12-24-15)18(23)20-10-9-19-14-20/h3,7-10,12,14,16H,1,4-6,11,13H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48nOOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:.0546,-1.671,.6438;-2.6836,.3267,-1.7533;.0059,-.8184,-1.4156;-.4229,3.8627,-.9919;-.4052,1.7176,-.2451;1.5127,2.7109,-1.1881;3.5575,3.4329,-1.572;.3425,.6731,.4452;.1394,.7117,1.9625;-1.8481,1.7626,.0085;.0878,-.6798,-.2207;.154,2.8141,-.802;.457,2.0774,2.5513;-2.5348,.5234,-.4254;-.1341,-3.0036,.1424;-.163,-3.9486,1.3211;-3.0635,-.5228,.2564;1.1539,-4.0156,2.0957;2.1579,1.7056,-1.8785;2.4078,3.732,-1.051;-3.5628,-1.4301,-.7256;-3.2946,-.8609,-1.9234;3.4118,2.1758,-2.1002;1.0791,-4.9802,3.2356;1.8162,-6.0776,3.3561;1.4083,.8542,.2839;-.8686,.4016,2.2441;.8142,-.024,2.401;-2.2602,2.6237,-.5138;-2.0453,1.9224,1.0701;1.464,2.4051,2.2844;-.2403,2.8527,2.2307;.4085,2.0369,3.6396;.6782,-3.2566,-.5438;-1.0738,-3.0508,-.4126;-.4014,-4.9393,.9255;-.9856,-3.6783,1.9895;-3.0947,-.6371,1.3281;1.399,-3.0232,2.4867;1.9649,-4.2989,1.4189;1.6694,.7937,-2.1747;2.1561,4.6502,-.5445;-4.0518,-2.3757,-.5586;-3.4846,-1.1662,-2.9399;4.2159,1.6806,-2.6212;.3496,-4.7499,4.0081;1.7069,-6.7437,4.2025;2.5534,-6.3563,2.6114;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">9.8629</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GEPOL SES</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">1.6280 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1-OCTANOL</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4279</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3700</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.0100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.3s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1911</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2516.6727</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1268.8707</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.5s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1165.02694651</scalar>
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84.4554 84.4908 84.8213 84.8572 85.0444 85.0890 85.2382 85.3576 85.5941 85.7284 85.7810 85.9561 86.1067 86.3533 86.4511 86.4976 86.6896 86.8385 86.9546 87.0824 87.2656 87.5035 87.5958 87.6416 87.6488 87.8964 88.0260 88.0541 88.1993 88.4213 88.5043 88.5408 88.7485 88.8659 88.9873 89.0867 89.2237 89.2820 89.5951 89.5985 89.7692 89.8196 89.9110 89.9880 90.1924 90.3169 90.4329 90.5224 90.6360 90.8011 90.9836 91.1334 91.2615 91.3056 91.4155 91.5237 91.6739 91.8221 91.9617 92.0628 92.1161 92.3538 92.3558 92.5233 92.6798 92.7857 92.9020 93.0556 93.1939 93.4350 93.5971 93.6128 93.9620 94.0650 94.2156 94.5425 94.6569 94.7219 94.7671 94.9764 95.2499 95.4948 95.5475 95.7300 95.8872 96.1218 96.2717 96.4220 96.4701 96.6342 96.8731 97.2021 97.3082 97.3722 97.5829 97.7039 97.9520 98.0203 98.2493 98.6027 98.7316 98.8421 98.9796 99.1936 99.3885 99.5449 99.6408 99.7169 99.9234 99.9683 100.1954 100.3931 100.5882 100.7478 100.8860 100.9978 101.2564 101.2905 101.5832 101.7467 101.8849 101.9449 102.1749 102.2489 102.4734 102.5391 102.7821 102.9055 103.1017 103.1116 103.3499 103.5796 103.7721 103.8330 104.0194 104.1329 104.2562 104.5275 104.6835 104.8654 104.9599 105.1308 105.3628 105.4240 105.5352 105.7310 105.8795 106.0266 106.0909 106.2082 106.4049 106.5294 106.6349 106.9113 106.9400 107.2758 107.4301 107.5540 107.7553 107.9427 108.0070 108.2389 108.4437 108.5703 108.6866 108.8094 108.8321 109.0696 109.2171 109.4594 109.6362 109.9300 110.1069 110.1798 110.1964 110.4190 110.4769 110.6011 110.9073 111.0289 111.3916 111.4804 111.5918 111.7886 111.7934 112.0048 112.2419 112.3596 112.5148 112.7820 112.8018 113.1245 113.1604 113.4699 113.6855 113.8510 113.9733 113.9855 114.2460 114.3351 114.5307 114.7731 114.8056 114.9207 115.3003 115.3724 115.4523 115.5157 115.8274 116.2353 116.3269 116.5301 116.5697 116.7234 116.8548 116.9994 117.2445 117.8211 117.9188 118.2492 118.4570 118.6758 118.9031 118.9505 119.1703 119.2652 119.3045 119.6027 119.7122 119.8374 119.9081 120.0296 120.3308 120.5086 120.6333 120.8712 120.9654 121.1548 121.4433 121.6102 121.9006 122.0977 122.1429 122.1665 122.3554 122.6093 122.8985 123.1412 123.1723 123.3315 123.5660 123.7070 123.8525 124.0585 124.4202 124.6617 124.8755 125.2452 125.7003 125.8049 126.1077 126.4234 126.8146 127.2106 127.2796 127.3893 127.9761 128.1646 128.4140 128.4246 128.8443 128.9695 129.2524 129.4610 129.9191 130.0674 130.2576 130.4506 130.5282 130.7251 130.9989 131.3325 131.5777 131.6744 131.8737 131.9133 132.4357 132.8422 133.0053 133.1877 133.2745 133.8704 133.9300 134.1659 134.4994 134.5664 134.7330 134.9843 135.1831 135.4883 135.5606 135.6710 135.9870 136.1139 136.3153 136.6752 136.8727 137.2058 137.3671 137.6079 138.0016 138.2604 138.3510 138.5008 138.5964 138.7354 139.0024 139.3573 139.6289 139.8418 140.2599 140.4420 140.7057 140.9433 141.0679 141.5141 141.6473 142.2072 142.2922 142.5304 142.6130 142.9420 143.1094 143.3916 143.6069 143.6469 143.8410 144.0691 144.2359 144.2405 144.4832 144.6900 145.0468 145.3643 145.5149 145.6970 145.9327 146.0601 146.2211 146.4184 146.6615 147.0525 147.2041 147.5518 147.8330 148.0139 148.3083 148.7579 149.0724 149.1889 149.4140 149.5080 149.7125 149.9904 150.2071 150.4773 150.6460 150.7455 150.8742 150.9227 151.3755 151.5472 151.8004 151.8655 151.9928 152.3141 152.3869 152.6023 152.6681 153.0354 153.2926 153.4339 153.4771 153.7768 154.0481 154.1352 154.2868 154.4083 154.8721 155.3457 155.5212 155.7539 155.9923 156.4077 156.6442 157.0153 157.0460 157.3198 157.3483 157.5715 158.0339 158.3381 158.7340 158.8062 159.0958 159.3257 159.4463 159.6519 161.0552 161.2420 161.4285 161.6434 162.6362 162.7163 162.8932 163.2136 164.0085 164.3529 165.0840 165.7352 166.2254 167.2980 167.5312 168.8227 170.3685 170.8968 171.1180 171.5623 172.0189 172.7473 173.5439 174.4438 174.7551 175.9633 177.2453 177.8422 178.0917 179.4341 179.7593 182.3529 183.1931 184.5583 185.7870 187.3861 187.8065 188.6723 188.9723 189.4694 190.5541 190.7789 192.2697 192.7981 194.0185 195.9432 196.2333 198.7267 199.2184 201.9587 204.9134 206.1444 208.2934 624.8861 626.3487 630.0890 635.2799 636.5021 637.3158 637.6888 639.1267 640.9420 641.3890 642.7998 645.6590 645.7517 646.0993 646.4733 647.2115 647.8152 652.9882 882.8188 902.6671 906.7536 1199.5624 1202.9727 1208.5068 1215.3816</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="48">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O N 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</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="48">-0.255752 -0.275289 -0.442965 -0.455731 -0.091774 -0.030238 -0.378768 0.014448 -0.093143 -0.101749 0.359116 0.373700 -0.289692 0.201202 -0.032230 -0.111580 -0.237977 -0.030338 -0.186032 0.065618 -0.217840 -0.011809 -0.108695 -0.215347 -0.282925 0.136025 0.083042 0.084182 0.132246 0.139663 0.091631 0.080943 0.108840 0.115011 0.121284 0.080684 0.078046 0.160413 0.084874 0.066998 0.209121 0.169653 0.174915 0.177397 0.167545 0.134892 0.128030 0.110353</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O N 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</array>
                     <array dataType="xsd:double" dictRef="o:na" size="48">8.2558 8.2753 8.4430 8.4557 7.0918 7.0302 7.3788 5.9856 6.0931 6.1017 5.6409 5.6263 6.2897 5.7988 6.0322 6.1116 6.2380 6.0303 6.1860 5.9344 6.2178 6.0118 6.1087 6.2153 6.2829 0.8640 0.9170 0.9158 0.8678 0.8603 0.9084 0.9191 0.8912 0.8850 0.8787 0.9193 0.9220 0.8396 0.9151 0.9330 0.7909 0.8303 0.8251 0.8226 0.8325 0.8651 0.8720 0.8896</array>
                     <array dataType="xsd:double" dictRef="o:za" size="48">8.0000 8.0000 8.0000 8.0000 7.0000 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</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="48">-0.2558 -0.2753 -0.4430 -0.4557 -0.0918 -0.0302 -0.3788 0.0144 -0.0931 -0.1017 0.3591 0.3737 -0.2897 0.2012 -0.0322 -0.1116 -0.2380 -0.0303 -0.1860 0.0656 -0.2178 -0.0118 -0.1087 -0.2153 -0.2829 0.1360 0.0830 0.0842 0.1322 0.1397 0.0916 0.0809 0.1088 0.1150 0.1213 0.0807 0.0780 0.1604 0.0849 0.0670 0.2091 0.1697 0.1749 0.1774 0.1675 0.1349 0.1280 0.1104</array>
                     <array dataType="xsd:double" dictRef="o:va" size="48">2.1545 2.2836 2.0410 2.0547 3.0728 3.2586 3.1193 3.9428 3.8958 3.9090 4.1553 4.2631 3.9506 3.4839 3.8591 3.9208 3.8918 3.8212 3.9093 4.0236 3.8953 3.8723 4.0573 3.8202 3.9453 0.9872 1.0085 1.0158 1.0330 0.9939 1.0017 1.0073 1.0041 1.0030 1.0043 1.0183 1.0178 1.0028 1.0141 1.0168 1.0004 1.0013 0.9914 0.9879 1.0016 1.0005 1.0033 1.0118</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="48">2.1545 2.2836 2.0410 2.0547 3.0728 3.2586 3.1193 3.9428 3.8958 3.9090 4.1553 4.2631 3.9506 3.4839 3.8591 3.9208 3.8918 3.8212 3.9093 4.0236 3.8953 3.8723 4.0573 3.8202 3.9453 0.9872 1.0085 1.0158 1.0330 0.9939 1.0017 1.0073 1.0041 1.0030 1.0043 1.0183 1.0178 1.0028 1.0141 1.0168 1.0004 1.0013 0.9914 0.9879 1.0016 1.0005 1.0033 1.0118</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="48">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="49">1.2364 0.8203 1.0466 1.1114 1.8600 1.9188 0.8999 0.8637 1.2798 0.9968 1.0867 1.1836 1.7263 1.3304 0.9507 0.9571 0.9771 0.9202 0.9916 0.9948 0.9088 0.9931 1.0182 0.9928 0.9965 0.9938 1.5205 0.9853 0.9804 0.9873 0.9158 0.9957 1.0017 1.2409 0.9798 0.9253 0.9959 1.0029 1.7192 0.9352 0.9551 1.6727 0.9682 0.9713 0.9673 1.9117 0.9778 0.9987 1.0012</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="49">0 10 0 14 1 13 1 21 2 10 3 11 4 7 4 9 4 11 5 11 5 18 5 19 6 19 6 22 7 8 7 10 7 25 8 12 8 26 8 27 9 13 9 28 9 29 12 30 12 31 12 32 13 16 14 15 14 33 14 34 15 17 15 35 15 36 16 20 16 37 17 23 17 38 17 39 18 22 18 40 19 41 20 21 20 42 21 43 22 44 23 24 23 45 24 46 24 47</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.027170348</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1165.054116854355</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">1.98521 -3.30306 -1.31786 -22.57321 19.69264 -2.88057 21.35626 -19.12219 2.23408</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">3.87628</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">9.85272</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
