<?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="-0.388922"
                        y3="-2.940761"
                        z3="0.819355"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.542302"
                        y3="1.295444"
                        z3="-0.110234"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.087227"
                        y3="-1.102548"
                        z3="2.011562"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.486252"
                        y3="-0.278626"
                        z3="-0.622791"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.580053"
                        y3="0.505518"
                        z3="-0.103048"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.178203"
                        y3="1.966654"
                        z3="-0.639063"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.63221"
                        y3="3.621654"
                        z3="-0.729975"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.077824"
                        y3="-0.863542"
                        z3="-0.077794"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.09273"
                        y3="-1.546003"
                        z3="-1.449444"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.272282"
                        y3="1.474313"
                        z3="0.749252"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.364621"
                        y3="-1.635177"
                        z3="1.035717"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.728198"
                        y3="0.643026"
                        z3="-0.447995"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.767531"
                        y3="-0.702927"
                        z3="-2.521327"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.482564"
                        y3="2.092444"
                        z3="0.146026"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.213799"
                        y3="-3.828559"
                        z3="1.769289"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.583496"
                        y3="-4.283258"
                        z3="1.304512"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.788659"
                        y3="3.372982"
                        z3="-0.176188"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.652829"
                        y3="-3.190311"
                        z3="1.303015"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.527915"
                        y3="3.025859"
                        z3="-1.237659"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.451952"
                        y3="2.38973"
                        z3="-0.375654"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.126048"
                        y3="3.35666"
                        z3="-0.673322"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.525974"
                        y3="2.067726"
                        z3="-0.611426"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.44535"
                        y3="4.026639"
                        z3="-1.279132"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.991624"
                        y3="-3.731996"
                        z3="0.914848"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.686736"
                        y3="-3.337398"
                        z3="-0.143491"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.122959"
                        y3="-0.79477"
                        z3="0.241121"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.084392"
                        y3="-1.813297"
                        z3="-1.760858"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.636911"
                        y3="-2.484567"
                        z3="-1.338974"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.58984"
                        y3="2.274651"
                        z3="1.027677"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.529175"
                        y3="0.970206"
                        z3="1.685011"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.824672"
                        y3="-1.261288"
                        z3="-3.45541"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.784316"
                        y3="-0.426625"
                        z3="-2.240548"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.222179"
                        y3="0.217347"
                        z3="-2.728803"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.463872"
                        y3="-4.680719"
                        z3="1.83312"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.265473"
                        y3="-3.357758"
                        z3="2.752359"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.503547"
                        y3="-4.723696"
                        z3="0.307282"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.891552"
                        y3="-5.095683"
                        z3="1.970907"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.140867"
                        y3="4.227824"
                        z3="-0.067405"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.709824"
                        y3="-2.746655"
                        z3="2.302464"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.378712"
                        y3="-2.384967"
                        z3="0.621056"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.481453"
                        y3="2.954018"
                        z3="-1.603696"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.180096"
                        y3="1.744064"
                        z3="0.089257"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.705416"
                        y3="4.192924"
                        z3="-1.026568"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.443891"
                        y3="1.569597"
                        z3="-0.87537"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.321772"
                        y3="5.016921"
                        z3="-1.687451"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.401508"
                        y3="-4.510634"
                        z3="1.553788"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.651116"
                        y3="-3.764996"
                        z3="-0.382742"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.318085"
                        y3="-2.563939"
                        z3="-0.80668"/>
               </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 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" 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 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a33" 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 a18" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a41" 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 a25" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a25 a47" 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:-.3889,-2.9408,.8194;-3.5423,1.2954,-.1102;.0872,-1.1025,2.0116;1.4863,-.2786,-.6228;-.5801,.5055,-.103;1.1782,1.9667,-.6391;2.6322,3.6217,-.73;-1.0778,-.8635,-.0778;-1.0927,-1.546,-1.4494;-1.2723,1.4743,.7493;-.3646,-1.6352,1.0357;.7282,.643,-.448;-1.7675,-.7029,-2.5213;-2.4826,2.0924,.146;.2138,-3.8286,1.7693;1.5835,-4.2833,1.3045;-2.7887,3.373,-.1762;2.6528,-3.1903,1.303;.5279,3.0259,-1.2377;2.452,2.3897,-.3757;-4.126,3.3567,-.6733;-4.526,2.0677,-.6114;1.4453,4.0266,-1.2791;3.9916,-3.732,.9148;4.6867,-3.3374,-.1435;-2.123,-.7948,.2411;-.0844,-1.8133,-1.7609;-1.6369,-2.4846,-1.339;-.5898,2.2747,1.0277;-1.5292,.9702,1.685;-1.8247,-1.2613,-3.4554;-2.7843,-.4266,-2.2405;-1.2222,.2173,-2.7288;-.4639,-4.6807,1.8331;.2655,-3.3578,2.7524;1.5035,-4.7237,.3073;1.8916,-5.0957,1.9709;-2.1409,4.2278,-.0674;2.7098,-2.7467,2.3025;2.3787,-2.385,.6211;-.4815,2.954,-1.6037;3.1801,1.7441,.0893;-4.7054,4.1929,-1.0266;-5.4439,1.5696,-.8754;1.3218,5.0169,-1.6875;4.4015,-4.5106,1.5538;5.6511,-3.765,-.3827;4.3181,-2.5639,-.8067;</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">2302.7600497079 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">2.059e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.207 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">0.140 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.350 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="-0.38892198"
                                 y3="-2.94076105"
                                 z3="0.81935511">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.54230215"
                                 y3="1.29544388"
                                 z3="-0.11023363">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.08722687"
                                 y3="-1.10254828"
                                 z3="2.0115618">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.48625222"
                                 y3="-0.27862612"
                                 z3="-0.62279119">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.58005335"
                                 y3="0.50551805"
                                 z3="-0.10304825">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.17820278"
                                 y3="1.96665442"
                                 z3="-0.63906302">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.63221009"
                                 y3="3.62165432"
                                 z3="-0.72997476">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.07782378"
                                 y3="-0.86354228"
                                 z3="-0.0777944">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.09272997"
                                 y3="-1.54600293"
                                 z3="-1.44944398">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.27228193"
                                 y3="1.47431312"
                                 z3="0.74925217">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.36462098"
                                 y3="-1.6351769"
                                 z3="1.03571671">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.72819755"
                                 y3="0.643026"
                                 z3="-0.44799485">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.76753082"
                                 y3="-0.70292682"
                                 z3="-2.52132681">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.48256387"
                                 y3="2.09244356"
                                 z3="0.14602633">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.21379906"
                                 y3="-3.82855859"
                                 z3="1.76928908">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.58349635"
                                 y3="-4.28325785"
                                 z3="1.30451241">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.7886592"
                                 y3="3.37298181"
                                 z3="-0.17618835">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.65282873"
                                 y3="-3.19031052"
                                 z3="1.30301456">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.52791494"
                                 y3="3.02585867"
                                 z3="-1.2376589">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.45195211"
                                 y3="2.38972978"
                                 z3="-0.37565411">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.12604757"
                                 y3="3.3566597"
                                 z3="-0.67332174">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.52597359"
                                 y3="2.06772644"
                                 z3="-0.61142619">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.4453504"
                                 y3="4.02663888"
                                 z3="-1.27913174">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.99162385"
                                 y3="-3.73199645"
                                 z3="0.91484838">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.6867359"
                                 y3="-3.33739819"
                                 z3="-0.14349119">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.12295926"
                                 y3="-0.79476991"
                                 z3="0.24112063">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.08439234"
                                 y3="-1.81329708"
                                 z3="-1.76085807">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.63691139"
                                 y3="-2.48456731"
                                 z3="-1.33897373">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.58983984"
                                 y3="2.27465058"
                                 z3="1.02767702">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.52917472"
                                 y3="0.97020608"
                                 z3="1.68501121">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.82467154"
                                 y3="-1.26128809"
                                 z3="-3.45540975">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.78431645"
                                 y3="-0.42662475"
                                 z3="-2.24054765">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.22217948"
                                 y3="0.21734674"
                                 z3="-2.72880251">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.46387234"
                                 y3="-4.6807192"
                                 z3="1.8331197">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.26547333"
                                 y3="-3.3577584"
                                 z3="2.75235905">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.50354664"
                                 y3="-4.72369604"
                                 z3="0.30728228">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.89155195"
                                 y3="-5.09568267"
                                 z3="1.97090741">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.14086708"
                                 y3="4.22782449"
                                 z3="-0.0674051">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.70982419"
                                 y3="-2.74665484"
                                 z3="2.30246406">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.37871219"
                                 y3="-2.38496738"
                                 z3="0.62105595">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.48145289"
                                 y3="2.95401821"
                                 z3="-1.60369601">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.18009611"
                                 y3="1.74406442"
                                 z3="0.08925716">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.70541586"
                                 y3="4.19292427"
                                 z3="-1.02656777">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.44389113"
                                 y3="1.569597"
                                 z3="-0.87537044">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.32177236"
                                 y3="5.01692052"
                                 z3="-1.6874505">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.40150813"
                                 y3="-4.51063388"
                                 z3="1.55378786">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.65111589"
                                 y3="-3.76499574"
                                 z3="-0.38274206">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.3180848"
                                 y3="-2.56393905"
                                 z3="-0.80667995">
                              <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 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" 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 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a33" 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 a18" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a41" 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 a25" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a25 a47" 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:-.3889,-2.9408,.8194;-3.5423,1.2954,-.1102;.0872,-1.1025,2.0116;1.4863,-.2786,-.6228;-.5801,.5055,-.103;1.1782,1.9667,-.6391;2.6322,3.6217,-.73;-1.0778,-.8635,-.0778;-1.0927,-1.546,-1.4494;-1.2723,1.4743,.7493;-.3646,-1.6352,1.0357;.7282,.643,-.448;-1.7675,-.7029,-2.5213;-2.4826,2.0924,.146;.2138,-3.8286,1.7693;1.5835,-4.2833,1.3045;-2.7887,3.373,-.1762;2.6528,-3.1903,1.303;.5279,3.0259,-1.2377;2.452,2.3897,-.3757;-4.126,3.3567,-.6733;-4.526,2.0677,-.6114;1.4454,4.0266,-1.2791;3.9916,-3.732,.9148;4.6867,-3.3374,-.1435;-2.123,-.7948,.2411;-.0844,-1.8133,-1.7609;-1.6369,-2.4846,-1.339;-.5898,2.2747,1.0277;-1.5292,.9702,1.685;-1.8247,-1.2613,-3.4554;-2.7843,-.4266,-2.2405;-1.2222,.2173,-2.7288;-.4639,-4.6807,1.8331;.2655,-3.3578,2.7524;1.5035,-4.7237,.3073;1.8916,-5.0957,1.9709;-2.1409,4.2278,-.0674;2.7098,-2.7467,2.3025;2.3787,-2.385,.6211;-.4815,2.954,-1.6037;3.1801,1.7441,.0893;-4.7054,4.1929,-1.0266;-5.4439,1.5696,-.8754;1.3218,5.0169,-1.6875;4.4015,-4.5106,1.5538;5.6511,-3.765,-.3827;4.3181,-2.5639,-.8067;</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>
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                        id="a1"
                        x3="-0.388922"
                        y3="-2.940761"
                        z3="0.819355"/>
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                        x3="-3.542302"
                        y3="1.295444"
                        z3="-0.110234"/>
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                        y3="-1.102548"
                        z3="2.011562"/>
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                        id="a4"
                        x3="1.486252"
                        y3="-0.278626"
                        z3="-0.622791"/>
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                        x3="-0.580053"
                        y3="0.505518"
                        z3="-0.103048"/>
                  <atom elementType="N"
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                        x3="1.178203"
                        y3="1.966654"
                        z3="-0.639063"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.63221"
                        y3="3.621654"
                        z3="-0.729975"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.077824"
                        y3="-0.863542"
                        z3="-0.077794"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.09273"
                        y3="-1.546003"
                        z3="-1.449444"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.272282"
                        y3="1.474313"
                        z3="0.749252"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.364621"
                        y3="-1.635177"
                        z3="1.035717"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.728198"
                        y3="0.643026"
                        z3="-0.447995"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.767531"
                        y3="-0.702927"
                        z3="-2.521327"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.482564"
                        y3="2.092444"
                        z3="0.146026"/>
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                        id="a15"
                        x3="0.213799"
                        y3="-3.828559"
                        z3="1.769289"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.583496"
                        y3="-4.283258"
                        z3="1.304512"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.788659"
                        y3="3.372982"
                        z3="-0.176188"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.652829"
                        y3="-3.190311"
                        z3="1.303015"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.527915"
                        y3="3.025859"
                        z3="-1.237659"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.451952"
                        y3="2.38973"
                        z3="-0.375654"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.126048"
                        y3="3.35666"
                        z3="-0.673322"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.525974"
                        y3="2.067726"
                        z3="-0.611426"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.44535"
                        y3="4.026639"
                        z3="-1.279132"/>
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                        id="a24"
                        x3="3.991624"
                        y3="-3.731996"
                        z3="0.914848"/>
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                        id="a25"
                        x3="4.686736"
                        y3="-3.337398"
                        z3="-0.143491"/>
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                        id="a26"
                        x3="-2.122959"
                        y3="-0.79477"
                        z3="0.241121"/>
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                        id="a27"
                        x3="-0.084392"
                        y3="-1.813297"
                        z3="-1.760858"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.636911"
                        y3="-2.484567"
                        z3="-1.338974"/>
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                        id="a29"
                        x3="-0.58984"
                        y3="2.274651"
                        z3="1.027677"/>
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                        id="a30"
                        x3="-1.529175"
                        y3="0.970206"
                        z3="1.685011"/>
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                        y3="-1.261288"
                        z3="-3.45541"/>
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                        x3="-2.784316"
                        y3="-0.426625"
                        z3="-2.240548"/>
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                        x3="-1.222179"
                        y3="0.217347"
                        z3="-2.728803"/>
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                        id="a34"
                        x3="-0.463872"
                        y3="-4.680719"
                        z3="1.83312"/>
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                        id="a35"
                        x3="0.265473"
                        y3="-3.357758"
                        z3="2.752359"/>
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                        id="a36"
                        x3="1.503547"
                        y3="-4.723696"
                        z3="0.307282"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.891552"
                        y3="-5.095683"
                        z3="1.970907"/>
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                        id="a38"
                        x3="-2.140867"
                        y3="4.227824"
                        z3="-0.067405"/>
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                        id="a39"
                        x3="2.709824"
                        y3="-2.746655"
                        z3="2.302464"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.378712"
                        y3="-2.384967"
                        z3="0.621056"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.481453"
                        y3="2.954018"
                        z3="-1.603696"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.180096"
                        y3="1.744064"
                        z3="0.089257"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.705416"
                        y3="4.192924"
                        z3="-1.026568"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.443891"
                        y3="1.569597"
                        z3="-0.87537"/>
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                        id="a45"
                        x3="1.321772"
                        y3="5.016921"
                        z3="-1.687451"/>
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                        id="a46"
                        x3="4.401508"
                        y3="-4.510634"
                        z3="1.553788"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.651116"
                        y3="-3.764996"
                        z3="-0.382742"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.318085"
                        y3="-2.563939"
                        z3="-0.80668"/>
               </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 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" 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 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a33" 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 a18" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a41" 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 a25" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a25 a47" 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:-.3889,-2.9408,.8194;-3.5423,1.2954,-.1102;.0872,-1.1025,2.0116;1.4863,-.2786,-.6228;-.5801,.5055,-.103;1.1782,1.9667,-.6391;2.6322,3.6217,-.73;-1.0778,-.8635,-.0778;-1.0927,-1.546,-1.4494;-1.2723,1.4743,.7493;-.3646,-1.6352,1.0357;.7282,.643,-.448;-1.7675,-.7029,-2.5213;-2.4826,2.0924,.146;.2138,-3.8286,1.7693;1.5835,-4.2833,1.3045;-2.7887,3.373,-.1762;2.6528,-3.1903,1.303;.5279,3.0259,-1.2377;2.452,2.3897,-.3757;-4.126,3.3567,-.6733;-4.526,2.0677,-.6114;1.4453,4.0266,-1.2791;3.9916,-3.732,.9148;4.6867,-3.3374,-.1435;-2.123,-.7948,.2411;-.0844,-1.8133,-1.7609;-1.6369,-2.4846,-1.339;-.5898,2.2747,1.0277;-1.5292,.9702,1.685;-1.8247,-1.2613,-3.4554;-2.7843,-.4266,-2.2405;-1.2222,.2173,-2.7288;-.4639,-4.6807,1.8331;.2655,-3.3578,2.7524;1.5035,-4.7237,.3073;1.8916,-5.0957,1.9709;-2.1409,4.2278,-.0674;2.7098,-2.7467,2.3025;2.3787,-2.385,.6211;-.4815,2.954,-1.6037;3.1801,1.7441,.0893;-4.7054,4.1929,-1.0266;-5.4439,1.5696,-.8754;1.3218,5.0169,-1.6875;4.4015,-4.5106,1.5538;5.6511,-3.765,-.3827;4.3181,-2.5639,-.8067;</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">-1164.99970016</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2302.76004971</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3467.75974987</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6162.11913045</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2694.35938058</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2325.07384097</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1160.07414080</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00424590</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">91.999854784558</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">91.999854784558</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">183.999709569116</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-111.460849510825</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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102.0067 102.2014 102.3363 102.4771 102.6527 102.8645 103.0525 103.2006 103.3595 103.4652 103.5426 103.7033 103.9454 104.0072 104.1118 104.2933 104.4295 104.6268 104.8464 105.0196 105.1880 105.3871 105.5494 105.7289 105.8638 105.9656 106.1116 106.1601 106.5263 106.5958 106.7193 106.8202 107.0444 107.2952 107.4096 107.4960 107.6675 107.8477 108.1292 108.1987 108.2890 108.5149 108.5666 108.7646 108.8402 108.9875 109.0613 109.1032 109.3075 109.6931 109.8381 110.0803 110.2388 110.3192 110.6197 110.7439 110.9184 111.1137 111.2131 111.2808 111.5192 111.6297 111.8113 112.0981 112.2330 112.4312 112.6145 112.7013 112.8970 112.9623 113.2022 113.4214 113.4374 113.7073 114.0110 114.0875 114.1337 114.3914 114.6711 114.7918 115.0191 115.0984 115.2035 115.3606 115.4690 115.5856 115.9054 115.9779 116.0731 116.2817 116.4670 116.6843 116.9744 117.1527 117.3128 117.4817 117.7466 117.8260 118.1083 118.4635 118.5098 118.8327 119.2276 119.4580 119.5116 119.6128 119.8435 119.9152 119.9557 120.1967 120.3267 120.4288 120.7566 120.8982 120.9781 121.1419 121.4314 121.6205 121.7121 121.9446 122.0857 122.2948 122.6233 122.7944 122.8487 123.0449 123.2232 123.3925 123.5639 123.7431 124.1025 124.5924 124.8196 124.9844 125.0455 125.2291 125.4463 125.9086 125.9559 126.4383 126.7120 127.4041 127.5213 127.8775 128.0389 128.2512 128.4955 128.6151 128.8569 128.9318 129.0416 129.2588 129.5955 129.8908 129.9760 130.2648 130.5284 130.7426 130.9679 131.0647 131.4079 131.7625 131.9481 132.2108 132.5662 132.9512 133.3333 133.4229 133.7331 133.9093 134.0193 134.4178 134.5346 134.7581 134.8164 135.1280 135.5341 135.6306 135.6638 135.8769 135.9576 136.0466 136.3388 136.4938 136.7454 137.0274 137.6967 137.7763 138.0052 138.2424 138.5112 138.7527 138.8858 139.1379 139.3266 139.4608 139.5930 140.0747 140.2912 140.5096 140.6695 140.9891 141.1011 141.2607 141.7017 142.0225 142.3252 142.4052 142.7162 142.9134 142.9998 143.2969 143.6976 143.8637 144.0025 144.2452 144.3199 144.6361 144.7182 145.1254 145.2362 145.3063 145.4046 145.4448 146.1215 146.2156 146.3602 146.5801 146.8014 146.9877 147.2342 147.7467 147.8633 148.2414 148.3636 148.5771 149.3474 149.4334 149.5507 149.8025 149.8559 150.0183 150.3470 150.4202 150.7124 150.8225 151.0641 151.2161 151.3680 151.4575 151.7191 152.0191 152.2792 152.4230 152.4586 152.8544 153.0597 153.1426 153.4031 153.4461 153.7843 153.9691 154.0282 154.3798 154.8133 154.8752 155.1487 155.2631 155.4745 155.7622 156.1426 156.3219 156.4825 156.5704 157.3289 157.4574 157.8598 158.2081 158.3447 158.6549 158.7373 159.0943 159.3111 159.5182 159.7208 160.8715 161.1721 161.2602 162.0248 162.2433 162.5927 162.9382 163.2749 163.6818 163.9953 164.3691 164.9425 165.3924 166.0620 167.3523 168.8766 170.1466 170.7312 171.1548 172.0051 172.6376 173.0445 173.8711 174.5049 175.0071 176.0694 177.7399 179.0495 179.1576 180.3971 181.0300 182.5832 183.4761 185.1513 185.4857 185.5532 186.8457 188.2660 189.2889 189.7495 190.0233 190.3919 192.1023 193.5461 194.8663 195.9239 198.1159 199.0176 199.9303 202.0337 204.3422 204.4408 207.2232 621.8619 626.5526 630.1481 634.1822 635.6703 637.2183 637.8239 638.0259 639.5820 640.9060 641.9921 645.0267 645.7827 646.4259 646.4691 647.2272 647.9360 652.3341 883.1342 902.0995 905.5125 1201.2997 1203.6501 1206.7487 1211.2301</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">-0.262844 -0.273766 -0.370464 -0.394769 -0.118560 -0.042485 -0.298640 0.033528 -0.103604 -0.086277 0.326373 0.351873 -0.267122 0.239844 -0.024496 -0.111033 -0.299806 -0.021079 -0.178369 0.056749 -0.131434 -0.029871 -0.082197 -0.188439 -0.210373 0.093195 0.095785 0.079000 0.138301 0.135027 0.097139 0.073511 0.082786 0.102374 0.101798 0.077492 0.066757 0.154031 0.081489 0.067741 0.184702 0.147165 0.143848 0.144127 0.132002 0.099829 0.099734 0.089431</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">8.2628 8.2738 8.3705 8.3948 7.1186 7.0425 7.2986 5.9665 6.1036 6.0863 5.6736 5.6481 6.2671 5.7602 6.0245 6.1110 6.2998 6.0211 6.1784 5.9433 6.1314 6.0299 6.0822 6.1884 6.2104 0.9068 0.9042 0.9210 0.8617 0.8650 0.9029 0.9265 0.9172 0.8976 0.8982 0.9225 0.9332 0.8460 0.9185 0.9323 0.8153 0.8528 0.8562 0.8559 0.8680 0.9002 0.9003 0.9106</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">-0.2628 -0.2738 -0.3705 -0.3948 -0.1186 -0.0425 -0.2986 0.0335 -0.1036 -0.0863 0.3264 0.3519 -0.2671 0.2398 -0.0245 -0.1110 -0.2998 -0.0211 -0.1784 0.0567 -0.1314 -0.0299 -0.0822 -0.1884 -0.2104 0.0932 0.0958 0.0790 0.1383 0.1350 0.0971 0.0735 0.0828 0.1024 0.1018 0.0775 0.0668 0.1540 0.0815 0.0677 0.1847 0.1472 0.1438 0.1441 0.1320 0.0998 0.0997 0.0894</array>
                     <array dataType="xsd:double" dictRef="o:va" size="48">2.1494 2.2806 2.1242 2.0995 3.0340 3.2851 3.1359 3.9675 3.8235 3.8950 4.2401 4.2427 3.9507 3.3677 3.9054 3.8531 4.0376 3.8609 3.9154 4.0489 3.9506 3.9355 4.0854 3.8739 3.9657 1.0183 1.0232 1.0189 0.9921 1.0166 1.0089 1.0073 1.0035 0.9984 1.0163 1.0181 1.0187 1.0092 1.0150 1.0354 0.9879 1.0081 1.0030 1.0012 1.0087 1.0090 1.0084 1.0189</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="48">2.1494 2.2806 2.1242 2.0995 3.0340 3.2851 3.1359 3.9675 3.8235 3.8950 4.2401 4.2427 3.9507 3.3677 3.9054 3.8531 4.0376 3.8609 3.9154 4.0489 3.9506 3.9355 4.0854 3.8739 3.9657 1.0183 1.0232 1.0189 0.9921 1.0166 1.0089 1.0073 1.0035 0.9984 1.0163 1.0181 1.0187 1.0092 1.0150 1.0354 0.9879 1.0081 1.0030 1.0012 1.0087 1.0090 1.0084 1.0189</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">1.2151 0.8721 1.0124 1.1170 1.9771 1.9001 0.9065 0.8403 1.2383 1.0039 1.0769 1.1827 1.7342 1.3247 0.9386 0.9718 0.9825 0.9225 0.9972 0.9932 0.8387 1.0211 1.0104 0.9993 0.9908 0.9954 1.6087 0.9574 0.9912 1.0040 0.9274 0.9884 1.0016 1.2889 0.9562 0.9358 0.9927 0.9962 1.7062 0.9480 0.9638 1.7012 0.9616 0.9759 0.9851 1.9311 0.9829 0.9950 0.9999</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">-0.026624857</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1165.026325021063</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">2.69471 -4.82817 -2.13346 -17.08389 16.46887 -0.61503 -2.59682 2.61150 0.01468</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.22039</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">5.64378</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
