<?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="-0.17623"
                        y3="-1.175034"
                        z3="1.189415"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.667675"
                        y3="-0.334816"
                        z3="-1.908582"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.694142"
                        y3="-0.510322"
                        z3="2.686984"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.074601"
                        y3="2.532589"
                        z3="-1.712842"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.555783"
                        y3="1.451286"
                        z3="0.179516"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.716376"
                        y3="1.82017"
                        z3="-0.322888"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.671631"
                        y3="0.87724"
                        z3="0.048019"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.310298"
                        y3="1.137459"
                        z3="1.583556"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.883967"
                        y3="2.185261"
                        z3="2.532871"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.950828"
                        y3="1.420786"
                        z3="-0.258182"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.826602"
                        y3="-0.266999"
                        z3="1.889407"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.349743"
                        y3="1.966223"
                        z3="-0.679125"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.334755"
                        y3="3.57511"
                        z3="2.254753"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.340274"
                        y3="0.104294"
                        z3="-0.823555"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.503201"
                        y3="-2.561097"
                        z3="1.382817"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.571465"
                        y3="-3.388402"
                        z3="0.717428"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.301475"
                        y3="-0.787796"
                        z3="-0.483953"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.642591"
                        y3="-3.225272"
                        z3="-0.801396"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.664145"
                        y3="2.80081"
                        z3="-0.50833"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.391173"
                        y3="0.675619"
                        z3="-0.00379"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.213347"
                        y3="-1.851273"
                        z3="-1.433735"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.200114"
                        y3="-1.522033"
                        z3="-2.265971"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.855431"
                        y3="2.202125"
                        z3="-0.253069"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.749644"
                        y3="-4.040891"
                        z3="-1.387602"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.809805"
                        y3="-3.543701"
                        z3="-2.013024"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.76607"
                        y3="1.112254"
                        z3="1.755026"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.975146"
                        y3="2.199628"
                        z3="2.504705"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.614092"
                        y3="1.883465"
                        z3="3.546771"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.122116"
                        y3="2.222259"
                        z3="-0.976454"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.599915"
                        y3="1.634459"
                        z3="0.589991"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.757383"
                        y3="3.5868"
                        z3="2.255368"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.674316"
                        y3="3.972427"
                        z3="1.296961"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.665991"
                        y3="4.273326"
                        z3="3.02332"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.488514"
                        y3="-2.760251"
                        z3="0.953868"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.543595"
                        y3="-2.783511"
                        z3="2.450686"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.364777"
                        y3="-4.433657"
                        z3="0.962838"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.540139"
                        y3="-3.154833"
                        z3="1.168594"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.989592"
                        y3="-0.701001"
                        z3="0.341711"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.773998"
                        y3="-2.175096"
                        z3="-1.072831"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.31368"
                        y3="-3.540365"
                        z3="-1.231674"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.405879"
                        y3="3.811317"
                        z3="-0.775942"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.889766"
                        y3="-0.264444"
                        z3="0.161297"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.820652"
                        y3="-2.740536"
                        z3="-1.482036"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.766384"
                        y3="-2.008221"
                        z3="-3.125073"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.835883"
                        y3="2.651149"
                        z3="-0.267496"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.668856"
                        y3="-5.117923"
                        z3="-1.261463"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.591034"
                        y3="-4.184603"
                        z3="-2.402207"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.94132"
                        y3="-2.476898"
                        z3="-2.159069"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a14" 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 a20" order="S"/>
                  <bond atomRefs2="a7 a23" 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 a13" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a16" 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 a39" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a40" 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 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:-.1762,-1.175,1.1894;-1.6677,-.3348,-1.9086;-1.6941,-.5103,2.687;.0746,2.5326,-1.7128;-.5558,1.4513,.1795;1.7164,1.8202,-.3229;3.6716,.8772,.048;-.3103,1.1375,1.5836;-.884,2.1853,2.5329;-1.9508,1.4208,-.2582;-.8266,-.267,1.8894;.3497,1.9662,-.6791;-.3348,3.5751,2.2548;-2.3403,.1043,-.8236;-.5032,-2.5611,1.3828;.5715,-3.3884,.7174;-3.3015,-.7878,-.484;.6426,-3.2253,-.8014;2.6641,2.8008,-.5083;2.3912,.6756,-.0038;-3.2133,-1.8513,-1.4337;-2.2001,-1.522,-2.266;3.8554,2.2021,-.2531;1.7496,-4.0409,-1.3876;2.8098,-3.5437,-2.013;.7661,1.1123,1.755;-1.9751,2.1996,2.5047;-.6141,1.8835,3.5468;-2.1221,2.2223,-.9765;-2.5999,1.6345,.59;.7574,3.5868,2.2554;-.6743,3.9724,1.297;-.666,4.2733,3.0233;-1.4885,-2.7603,.9539;-.5436,-2.7835,2.4507;.3648,-4.4337,.9628;1.5401,-3.1548,1.1686;-3.9896,-.701,.3417;.774,-2.1751,-1.0728;-.3137,-3.5404,-1.2317;2.4059,3.8113,-.7759;1.8898,-.2644,.1613;-3.8207,-2.7405,-1.482;-1.7664,-2.0082,-3.1251;4.8359,2.6511,-.2675;1.6689,-5.1179,-1.2615;3.591,-4.1846,-2.4022;2.9413,-2.4769,-2.1591;</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">2385.3488659740 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">1.830e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.191 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">0.342 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="-0.17622982"
                                 y3="-1.17503423"
                                 z3="1.18941528">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.66767541"
                                 y3="-0.33481606"
                                 z3="-1.90858248">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.69414164"
                                 y3="-0.51032177"
                                 z3="2.68698365">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.0746009"
                                 y3="2.53258854"
                                 z3="-1.71284154">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.5557831"
                                 y3="1.45128632"
                                 z3="0.17951602">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.71637613"
                                 y3="1.82016989"
                                 z3="-0.32288751">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.67163097"
                                 y3="0.87723958"
                                 z3="0.04801909">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.31029826"
                                 y3="1.13745869"
                                 z3="1.58355606">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.88396681"
                                 y3="2.18526109"
                                 z3="2.53287105">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.95082822"
                                 y3="1.4207862"
                                 z3="-0.25818241">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.82660221"
                                 y3="-0.26699895"
                                 z3="1.88940673">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.3497431"
                                 y3="1.96622261"
                                 z3="-0.67912502">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.33475544"
                                 y3="3.57511009"
                                 z3="2.25475326">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.34027438"
                                 y3="0.10429438"
                                 z3="-0.82355547">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.5032014"
                                 y3="-2.56109715"
                                 z3="1.38281686">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.57146467"
                                 y3="-3.38840242"
                                 z3="0.71742764">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.30147544"
                                 y3="-0.78779576"
                                 z3="-0.48395349">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.6425915"
                                 y3="-3.2252716"
                                 z3="-0.80139623">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.66414535"
                                 y3="2.80081033"
                                 z3="-0.5083302">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.39117259"
                                 y3="0.67561882"
                                 z3="-0.00378977">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.21334719"
                                 y3="-1.85127263"
                                 z3="-1.43373477">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.20011438"
                                 y3="-1.52203333"
                                 z3="-2.26597114">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.85543091"
                                 y3="2.20212495"
                                 z3="-0.25306904">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.7496436"
                                 y3="-4.04089075"
                                 z3="-1.38760157">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.80980511"
                                 y3="-3.54370059"
                                 z3="-2.01302398">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.76607035"
                                 y3="1.11225352"
                                 z3="1.75502598">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.9751456"
                                 y3="2.19962846"
                                 z3="2.50470486">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.61409203"
                                 y3="1.88346457"
                                 z3="3.54677145">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.12211554"
                                 y3="2.22225909"
                                 z3="-0.97645388">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.59991475"
                                 y3="1.63445877"
                                 z3="0.58999123">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.75738346"
                                 y3="3.58680007"
                                 z3="2.25536842">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.67431628"
                                 y3="3.97242652"
                                 z3="1.29696084">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.66599144"
                                 y3="4.27332563"
                                 z3="3.0233201">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.48851369"
                                 y3="-2.76025133"
                                 z3="0.95386794">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.54359466"
                                 y3="-2.78351084"
                                 z3="2.45068606">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.36477747"
                                 y3="-4.43365707"
                                 z3="0.96283782">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.5401392"
                                 y3="-3.15483321"
                                 z3="1.16859419">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.98959234"
                                 y3="-0.70100139"
                                 z3="0.34171095">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.77399773"
                                 y3="-2.17509573"
                                 z3="-1.07283118">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.31367967"
                                 y3="-3.54036475"
                                 z3="-1.23167424">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.40587859"
                                 y3="3.81131694"
                                 z3="-0.77594172">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.88976644"
                                 y3="-0.26444449"
                                 z3="0.16129681">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.82065244"
                                 y3="-2.74053613"
                                 z3="-1.4820357">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.7663845"
                                 y3="-2.00822127"
                                 z3="-3.12507284">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.83588304"
                                 y3="2.65114901"
                                 z3="-0.26749603">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.66885646"
                                 y3="-5.11792302"
                                 z3="-1.26146306">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.59103372"
                                 y3="-4.18460255"
                                 z3="-2.40220717">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.94131971"
                                 y3="-2.47689801"
                                 z3="-2.15906923">
                              <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 a22" order="S"/>
                           <bond atomRefs2="a2 a14" 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 a20" order="S"/>
                           <bond atomRefs2="a7 a23" 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 a13" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a16" 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 a39" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a40" 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 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:-.1762,-1.175,1.1894;-1.6677,-.3348,-1.9086;-1.6941,-.5103,2.687;.0746,2.5326,-1.7128;-.5558,1.4513,.1795;1.7164,1.8202,-.3229;3.6716,.8772,.048;-.3103,1.1375,1.5836;-.884,2.1853,2.5329;-1.9508,1.4208,-.2582;-.8266,-.267,1.8894;.3497,1.9662,-.6791;-.3348,3.5751,2.2548;-2.3403,.1043,-.8236;-.5032,-2.5611,1.3828;.5715,-3.3884,.7174;-3.3015,-.7878,-.484;.6426,-3.2253,-.8014;2.6641,2.8008,-.5083;2.3912,.6756,-.0038;-3.2133,-1.8513,-1.4337;-2.2001,-1.522,-2.266;3.8554,2.2021,-.2531;1.7496,-4.0409,-1.3876;2.8098,-3.5437,-2.013;.7661,1.1123,1.755;-1.9751,2.1996,2.5047;-.6141,1.8835,3.5468;-2.1221,2.2223,-.9765;-2.5999,1.6345,.59;.7574,3.5868,2.2554;-.6743,3.9724,1.297;-.666,4.2733,3.0233;-1.4885,-2.7603,.9539;-.5436,-2.7835,2.4507;.3648,-4.4337,.9628;1.5401,-3.1548,1.1686;-3.9896,-.701,.3417;.774,-2.1751,-1.0728;-.3137,-3.5404,-1.2317;2.4059,3.8113,-.7759;1.8898,-.2644,.1613;-3.8207,-2.7405,-1.482;-1.7664,-2.0082,-3.1251;4.8359,2.6511,-.2675;1.6689,-5.1179,-1.2615;3.591,-4.1846,-2.4022;2.9413,-2.4769,-2.1591;</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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                        x3="-0.17623"
                        y3="-1.175034"
                        z3="1.189415"/>
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                        z3="-1.908582"/>
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                        z3="2.686984"/>
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                        z3="-1.712842"/>
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                        z3="-0.322888"/>
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                        y3="0.87724"
                        z3="0.048019"/>
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                        x3="-0.310298"
                        y3="1.137459"
                        z3="1.583556"/>
                  <atom elementType="C"
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                        x3="-0.883967"
                        y3="2.185261"
                        z3="2.532871"/>
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                        x3="-1.950828"
                        y3="1.420786"
                        z3="-0.258182"/>
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                        x3="-0.826602"
                        y3="-0.266999"
                        z3="1.889407"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.349743"
                        y3="1.966223"
                        z3="-0.679125"/>
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                        id="a13"
                        x3="-0.334755"
                        y3="3.57511"
                        z3="2.254753"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.340274"
                        y3="0.104294"
                        z3="-0.823555"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.503201"
                        y3="-2.561097"
                        z3="1.382817"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.571465"
                        y3="-3.388402"
                        z3="0.717428"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.301475"
                        y3="-0.787796"
                        z3="-0.483953"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.642591"
                        y3="-3.225272"
                        z3="-0.801396"/>
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                        id="a19"
                        x3="2.664145"
                        y3="2.80081"
                        z3="-0.50833"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.391173"
                        y3="0.675619"
                        z3="-0.00379"/>
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                        id="a21"
                        x3="-3.213347"
                        y3="-1.851273"
                        z3="-1.433735"/>
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                        id="a22"
                        x3="-2.200114"
                        y3="-1.522033"
                        z3="-2.265971"/>
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                        id="a23"
                        x3="3.855431"
                        y3="2.202125"
                        z3="-0.253069"/>
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                        id="a24"
                        x3="1.749644"
                        y3="-4.040891"
                        z3="-1.387602"/>
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                        x3="2.809805"
                        y3="-3.543701"
                        z3="-2.013024"/>
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                        y3="1.112254"
                        z3="1.755026"/>
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                        z3="2.504705"/>
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                        z3="3.546771"/>
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                        z3="-0.976454"/>
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                        z3="2.255368"/>
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                        y3="4.273326"
                        z3="3.02332"/>
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                        z3="0.953868"/>
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                        y3="-2.783511"
                        z3="2.450686"/>
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                        x3="0.364777"
                        y3="-4.433657"
                        z3="0.962838"/>
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                        x3="1.540139"
                        y3="-3.154833"
                        z3="1.168594"/>
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                        x3="-3.989592"
                        y3="-0.701001"
                        z3="0.341711"/>
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                        id="a39"
                        x3="0.773998"
                        y3="-2.175096"
                        z3="-1.072831"/>
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                        id="a40"
                        x3="-0.31368"
                        y3="-3.540365"
                        z3="-1.231674"/>
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                        id="a41"
                        x3="2.405879"
                        y3="3.811317"
                        z3="-0.775942"/>
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                        id="a42"
                        x3="1.889766"
                        y3="-0.264444"
                        z3="0.161297"/>
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                        id="a43"
                        x3="-3.820652"
                        y3="-2.740536"
                        z3="-1.482036"/>
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                        id="a44"
                        x3="-1.766384"
                        y3="-2.008221"
                        z3="-3.125073"/>
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                        id="a45"
                        x3="4.835883"
                        y3="2.651149"
                        z3="-0.267496"/>
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                        id="a46"
                        x3="1.668856"
                        y3="-5.117923"
                        z3="-1.261463"/>
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                        id="a47"
                        x3="3.591034"
                        y3="-4.184603"
                        z3="-2.402207"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.94132"
                        y3="-2.476898"
                        z3="-2.159069"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a14" 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 a20" order="S"/>
                  <bond atomRefs2="a7 a23" 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 a13" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a16" 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 a39" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a40" 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 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:-.1762,-1.175,1.1894;-1.6677,-.3348,-1.9086;-1.6941,-.5103,2.687;.0746,2.5326,-1.7128;-.5558,1.4513,.1795;1.7164,1.8202,-.3229;3.6716,.8772,.048;-.3103,1.1375,1.5836;-.884,2.1853,2.5329;-1.9508,1.4208,-.2582;-.8266,-.267,1.8894;.3497,1.9662,-.6791;-.3348,3.5751,2.2548;-2.3403,.1043,-.8236;-.5032,-2.5611,1.3828;.5715,-3.3884,.7174;-3.3015,-.7878,-.484;.6426,-3.2253,-.8014;2.6641,2.8008,-.5083;2.3912,.6756,-.0038;-3.2133,-1.8513,-1.4337;-2.2001,-1.522,-2.266;3.8554,2.2021,-.2531;1.7496,-4.0409,-1.3876;2.8098,-3.5437,-2.013;.7661,1.1123,1.755;-1.9751,2.1996,2.5047;-.6141,1.8835,3.5468;-2.1221,2.2223,-.9765;-2.5999,1.6345,.59;.7574,3.5868,2.2554;-.6743,3.9724,1.297;-.666,4.2733,3.0233;-1.4885,-2.7603,.9539;-.5436,-2.7835,2.4507;.3648,-4.4337,.9628;1.5401,-3.1548,1.1686;-3.9896,-.701,.3417;.774,-2.1751,-1.0728;-.3137,-3.5404,-1.2317;2.4059,3.8113,-.7759;1.8898,-.2644,.1613;-3.8207,-2.7405,-1.482;-1.7664,-2.0082,-3.1251;4.8359,2.6511,-.2675;1.6689,-5.1179,-1.2615;3.591,-4.1846,-2.4022;2.9413,-2.4769,-2.1591;</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! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2184</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2579.1619</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1219.6872</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">0.8s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
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84.6593 84.7559 84.8656 84.9757 85.1216 85.2287 85.4448 85.6313 85.7992 85.8101 86.0023 86.2331 86.2846 86.4169 86.6090 86.6387 86.7522 86.9179 87.0407 87.1812 87.3352 87.4857 87.6000 87.7238 88.0076 88.0357 88.2161 88.2820 88.4608 88.6157 88.6891 88.7941 88.9933 89.0910 89.1398 89.2800 89.3919 89.4498 89.5025 89.5697 89.7140 89.8536 89.9365 90.1444 90.2073 90.3939 90.4409 90.5487 90.6398 90.8129 91.0200 91.1727 91.2441 91.3537 91.4481 91.6163 91.6767 91.9027 92.0704 92.1124 92.2707 92.3784 92.5182 92.6535 92.8802 92.9280 93.0701 93.2784 93.3672 93.5160 93.6348 93.9158 94.0448 94.1936 94.4510 94.5452 94.6696 94.6751 94.9515 95.0330 95.1863 95.3026 95.5071 95.8026 95.8910 96.0530 96.2161 96.4244 96.6695 96.8240 96.8257 97.0727 97.3137 97.3989 97.5957 97.6982 97.9793 98.0272 98.2159 98.3193 98.6517 98.8182 98.9266 99.0683 99.3706 99.5223 99.7878 99.8532 99.9423 100.1735 100.3353 100.4981 100.6679 100.9067 100.9788 101.0803 101.2271 101.3292 101.4385 101.7575 101.8024 101.8603 102.1376 102.2506 102.5198 102.6718 102.9251 102.9825 103.1512 103.3161 103.4180 103.5692 103.7064 103.8121 104.0790 104.1500 104.2187 104.3222 104.4908 104.5409 104.6887 104.8398 105.1299 105.3591 105.4501 105.7783 105.8002 105.8910 106.1184 106.3172 106.4289 106.5736 106.5988 106.8449 106.8969 107.2707 107.3871 107.4960 107.5751 107.7641 107.8940 108.1032 108.2458 108.4542 108.8277 108.9097 108.9977 109.1372 109.2480 109.4784 109.6510 109.8821 110.1325 110.3081 110.3812 110.5944 110.7453 110.8413 111.0019 111.1688 111.3911 111.5785 111.7439 111.8337 111.9605 112.2036 112.2986 112.4711 112.7053 112.7753 112.9361 113.0841 113.1767 113.2565 113.4798 113.5904 113.8610 114.1956 114.2199 114.4031 114.5125 114.8361 114.9810 115.0892 115.3025 115.4246 115.5602 115.9112 115.9389 116.2048 116.2648 116.5461 116.7358 116.9368 117.1361 117.3737 117.4990 117.7156 117.9409 117.9587 118.1546 118.6062 118.7069 119.0416 119.0774 119.3253 119.4524 119.5726 119.6569 119.9455 120.2011 120.3152 120.4286 120.5527 120.6979 120.8419 121.0309 121.1199 121.2743 121.4961 121.7446 121.9029 122.1985 122.4907 122.5991 122.7313 123.0544 123.2657 123.3817 123.6092 123.7260 123.9901 124.1255 124.5249 124.6172 124.9074 125.0937 125.2623 125.7060 125.9726 126.1953 126.2518 126.7126 127.2357 127.5371 127.8642 127.9710 128.1257 128.3362 128.5699 128.7917 129.0065 129.0786 129.3258 129.4629 130.2123 130.2495 130.4703 130.5859 130.9996 131.0822 131.2336 131.3655 131.5980 131.7254 132.0639 132.3478 132.7431 132.9766 133.3207 133.6683 133.8074 134.0557 134.3531 134.5739 134.6998 134.9241 135.1211 135.2345 135.4940 135.7315 135.8830 136.0607 136.2534 136.4963 136.6008 136.9225 137.3544 137.5568 137.8063 137.9597 138.0907 138.5090 138.6694 138.9802 139.2897 139.4044 139.5427 139.6519 139.9512 140.3361 140.5603 140.7064 140.7989 141.0212 141.4605 141.5207 141.8598 142.3014 142.6165 142.9399 142.9719 143.2815 143.4709 143.6829 143.7199 143.8807 144.2310 144.2803 144.5363 144.6860 145.0319 145.1232 145.2361 145.6091 145.8420 145.9845 146.0935 146.2286 146.5059 146.7986 146.9668 147.2872 147.3144 147.5151 147.6994 148.1008 148.4651 148.7261 148.9399 149.2603 149.5263 149.6224 150.0483 150.1087 150.2692 150.4262 150.7707 150.9846 151.2960 151.4021 151.5827 151.8850 151.9939 152.1081 152.4884 152.6969 152.9056 153.0004 153.1707 153.2383 153.3172 153.6613 154.0625 154.2830 154.4943 154.6309 154.7179 154.8867 155.2368 155.3749 155.9022 156.1656 156.5679 156.7997 157.1234 157.2117 157.2643 157.5322 157.7973 157.9434 158.2710 158.4788 158.8248 158.9286 159.1315 159.5936 160.2025 160.8155 160.8512 161.5743 161.8628 162.4701 162.7055 162.7663 163.6830 163.7270 164.1392 164.5479 165.3174 166.4925 166.6596 167.6808 168.6472 169.2215 169.8163 171.0562 171.5304 172.4436 173.1934 174.1897 174.8856 175.3608 175.9282 177.3728 177.6241 177.7655 179.5457 179.9826 181.7443 183.2266 184.6424 185.5053 187.0550 187.8884 188.8242 188.9597 189.4902 190.3216 190.8443 192.2795 193.1924 193.9337 195.4719 196.0824 198.5181 199.2390 202.5211 204.8857 206.2855 208.0743 624.0367 627.1675 629.2042 635.5914 636.5879 637.8343 638.1988 639.1677 641.3079 642.3757 642.8652 644.3019 645.6139 646.2860 646.7446 647.4000 647.9817 652.9529 884.0627 901.9473 906.6579 1199.9142 1201.3251 1209.8349 1212.5986</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">-0.253324 -0.276223 -0.416045 -0.444781 -0.101008 -0.023535 -0.377881 -0.022878 -0.104404 -0.055200 0.372195 0.355005 -0.290236 0.245238 -0.041309 -0.116591 -0.322358 -0.037951 -0.140147 0.065168 -0.169357 -0.054311 -0.107937 -0.211222 -0.275660 0.139989 0.074749 0.088164 0.135402 0.148670 0.089408 0.086653 0.107834 0.117173 0.124633 0.094312 0.082336 0.160697 0.065520 0.082056 0.184152 0.141615 0.168598 0.180012 0.166013 0.133766 0.128852 0.104145</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">8.2533 8.2762 8.4160 8.4448 7.1010 7.0235 7.3779 6.0229 6.1044 6.0552 5.6278 5.6450 6.2902 5.7548 6.0413 6.1166 6.3224 6.0380 6.1401 5.9348 6.1694 6.0543 6.1079 6.2112 6.2757 0.8600 0.9253 0.9118 0.8646 0.8513 0.9106 0.9133 0.8922 0.8828 0.8754 0.9057 0.9177 0.8393 0.9345 0.9179 0.8158 0.8584 0.8314 0.8200 0.8340 0.8662 0.8711 0.8959</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">-0.2533 -0.2762 -0.4160 -0.4448 -0.1010 -0.0235 -0.3779 -0.0229 -0.1044 -0.0552 0.3722 0.3550 -0.2902 0.2452 -0.0413 -0.1166 -0.3224 -0.0380 -0.1401 0.0652 -0.1694 -0.0543 -0.1079 -0.2112 -0.2757 0.1400 0.0747 0.0882 0.1354 0.1487 0.0894 0.0867 0.1078 0.1172 0.1246 0.0943 0.0823 0.1607 0.0655 0.0821 0.1842 0.1416 0.1686 0.1800 0.1660 0.1338 0.1289 0.1041</array>
                     <array dataType="xsd:double" dictRef="o:va" size="48">2.1351 2.2687 2.0800 2.0627 3.0683 3.2551 3.1151 3.9651 3.8907 3.8393 4.2015 4.2729 3.9573 3.3937 3.8669 3.8886 3.9505 3.8235 3.9268 4.0019 3.8581 3.8786 4.0218 3.8311 3.9400 0.9914 1.0145 1.0157 1.0208 0.9960 1.0007 1.0030 1.0058 0.9938 1.0099 1.0147 1.0195 1.0092 1.0165 1.0166 0.9964 1.0340 0.9954 0.9872 0.9989 1.0015 1.0038 1.0153</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="48">2.1351 2.2687 2.0800 2.0627 3.0683 3.2551 3.1151 3.9651 3.8907 3.8393 4.2015 4.2729 3.9573 3.3937 3.8669 3.8886 3.9505 3.8235 3.9268 4.0019 3.8581 3.8786 4.0218 3.8311 3.9400 0.9914 1.0145 1.0157 1.0208 0.9960 1.0007 1.0030 1.0058 0.9938 1.0099 1.0147 1.0195 1.0092 1.0165 1.0166 0.9964 1.0340 0.9954 0.9872 0.9989 1.0015 1.0038 1.0153</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">1.2139 0.8361 1.0384 1.0999 1.9529 1.9345 0.8911 0.8399 1.2783 0.9787 1.1092 1.1695 1.7240 1.3159 0.9744 0.9561 0.9965 0.9242 0.9838 0.9976 0.8964 0.9860 1.0022 0.9947 0.9922 0.9961 1.5254 0.9798 0.9840 0.9859 0.9112 0.9981 0.9991 1.2547 0.9817 0.9345 1.0065 0.9846 1.7001 0.9534 0.9683 1.6712 0.9737 0.9744 0.9674 1.9085 0.9804 0.9968 1.0050</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">-0.029722494</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1165.054549126094</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">0.67255 -2.03379 -1.36124 -8.14128 7.56125 -0.58002 5.72073 -4.61850 1.10223</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.84508</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.68982</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
