<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="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="49">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="49">1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.371996"
                        y3="-0.731749"
                        z3="0.096925"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.874229"
                        y3="-0.443187"
                        z3="-1.536913"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.013866"
                        y3="0.672445"
                        z3="-1.753212"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.300768"
                        y3="-2.865836"
                        z3="1.093968"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.807569"
                        y3="-1.23244"
                        z3="-0.465167"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.598181"
                        y3="2.105029"
                        z3="0.164871"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.591639"
                        y3="1.056309"
                        z3="0.561838"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.102773"
                        y3="0.723846"
                        z3="0.5534"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.311771"
                        y3="3.196135"
                        z3="1.170378"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.516678"
                        y3="2.588769"
                        z3="-1.261904"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.561079"
                        y3="0.4676"
                        z3="-0.379946"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.485876"
                        y3="-0.192005"
                        z3="-0.427713"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.848338"
                        y3="0.21474"
                        z3="-0.125679"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.444983"
                        y3="-1.537861"
                        z3="-0.739032"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.731442"
                        y3="-0.36734"
                        z3="-1.190564"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.547606"
                        y3="0.466473"
                        z3="1.176441"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.801243"
                        y3="-0.091448"
                        z3="-0.311775"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.883913"
                        y3="-1.127164"
                        z3="0.5228"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.870985"
                        y3="0.91194"
                        z3="-0.538256"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.071021"
                        y3="-1.464901"
                        z3="1.347439"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.930778"
                        y3="0.785831"
                        z3="0.558152"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.28177"
                        y3="-0.674468"
                        z3="0.846179"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.463574"
                        y3="-0.10748"
                        z3="-0.961518"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.603546"
                        y3="-1.884772"
                        z3="0.474468"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.962871"
                        y3="1.166779"
                        z3="1.574556"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.64388"
                        y3="0.663792"
                        z3="1.533369"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.388201"
                        y3="2.837963"
                        z3="2.198158"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.019846"
                        y3="4.01885"
                        z3="1.054138"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.306759"
                        y3="3.599922"
                        z3="1.033644"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.723644"
                        y3="1.820863"
                        z3="-2.000622"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.521577"
                        y3="2.985026"
                        z3="-1.471639"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.234454"
                        y3="3.396992"
                        z3="-1.412418"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.194119"
                        y3="0.225965"
                        z3="-1.368663"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.271035"
                        y3="-2.589016"
                        z3="-0.51091"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.229253"
                        y3="-1.352199"
                        z3="-1.78992"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.189172"
                        y3="-0.550019"
                        z3="-2.1176"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.568044"
                        y3="0.299668"
                        z3="-1.416505"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.168399"
                        y3="-1.315372"
                        z3="-0.865113"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.979056"
                        y3="-0.459014"
                        z3="1.565982"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.380518"
                        y3="1.160494"
                        z3="1.036062"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.907333"
                        y3="0.880817"
                        z3="1.951994"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.446768"
                        y3="1.918209"
                        z3="-0.564483"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.313556"
                        y3="0.752629"
                        z3="-1.526996"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.261184"
                        y3="-2.540059"
                        z3="1.317031"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.861589"
                        y3="-1.231944"
                        z3="2.396554"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.557818"
                        y3="1.255019"
                        z3="1.473185"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.826923"
                        y3="1.337566"
                        z3="0.270501"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.661662"
                        y3="-1.140901"
                        z3="-0.067486"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.087974"
                        y3="-0.728919"
                        z3="1.579179"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
               </bondArray>
               <formula concise="C19H25NO4">
                  <atomArray count="19 25 1 4" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2075999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,9,10,21,22,19,20,11,14,13,17,18,7,8,23,24,12,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)(21,22)/CRV:9.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:49nOO1O1O1NCCCCCC3C3C3CCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s1s2s8;s11;s1s5;s13;s13;;s17;s17;s18;s19;s20s21;s3s5s17;s4s5s18;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s22;s22;/rC:.372,-.7317,.0969;1.8742,-.4432,-1.5369;-2.0139,.6724,-1.7532;-2.3008,-2.8658,1.094;-1.8076,-1.2324,-.4652;2.5982,2.105,.1649;3.5916,1.0563,.5618;2.1028,.7238,.5534;2.3118,3.1961,1.1704;2.5167,2.5888,-1.2619;4.5611,.4676,-.3799;1.4859,-.192,-.4277;5.8483,.2147,-.1257;-.445,-1.5379,-.739;6.7314,-.3673,-1.1906;6.5476,.4665,1.1764;-3.8012,-.0914,-.3118;-3.8839,-1.1272,.5228;-4.871,.9119,-.5383;-5.071,-1.4649,1.3474;-5.9308,.7858,.5582;-6.2818,-.6745,.8462;-2.4636,-.1075,-.9615;-2.6035,-1.8848,.4745;3.9629,1.1668,1.5746;1.6439,.6638,1.5334;2.3882,2.838,2.1982;3.0198,4.0188,1.0541;1.3068,3.5999,1.0336;2.7236,1.8209,-2.0006;1.5216,2.985,-1.4716;3.2345,3.397,-1.4124;4.1941,.226,-1.3687;-.271,-2.589,-.5109;-.2293,-1.3522,-1.7899;6.1892,-.55,-2.1176;7.568,.2997,-1.4165;7.1684,-1.3154,-.8651;6.9791,-.459,1.566;7.3805,1.1605,1.0361;5.9073,.8808,1.952;-4.4468,1.9182,-.5645;-5.3136,.7526,-1.527;-5.2612,-2.5401,1.317;-4.8616,-1.2319,2.3966;-5.5578,1.255,1.4732;-6.8269,1.3376,.2705;-6.6617,-1.1409,-.0675;-7.088,-.7289,1.5792;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1451</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">178</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1094</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2052.0554911873 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.523e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.266 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">0.241 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.517 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="0.37199574"
                                 y3="-0.73174929"
                                 z3="0.09692513">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.87422878"
                                 y3="-0.44318697"
                                 z3="-1.53691285">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.01386603"
                                 y3="0.67244477"
                                 z3="-1.75321204">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.30076767"
                                 y3="-2.86583616"
                                 z3="1.0939675">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.80756905"
                                 y3="-1.2324399"
                                 z3="-0.46516736">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.59818146"
                                 y3="2.10502853"
                                 z3="0.16487133">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.59163904"
                                 y3="1.0563094"
                                 z3="0.5618378">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.10277348"
                                 y3="0.7238462"
                                 z3="0.55339982">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.31177053"
                                 y3="3.19613522"
                                 z3="1.17037838">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.5166777"
                                 y3="2.58876877"
                                 z3="-1.26190378">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.56107885"
                                 y3="0.46760039"
                                 z3="-0.37994556">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.48587593"
                                 y3="-0.19200508"
                                 z3="-0.42771287">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.84833766"
                                 y3="0.21473995"
                                 z3="-0.12567892">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.44498329"
                                 y3="-1.53786084"
                                 z3="-0.73903222">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.73144195"
                                 y3="-0.36733959"
                                 z3="-1.19056406">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.54760564"
                                 y3="0.46647291"
                                 z3="1.17644066">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.80124345"
                                 y3="-0.09144765"
                                 z3="-0.31177489">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.88391297"
                                 y3="-1.12716375"
                                 z3="0.52279995">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.87098525"
                                 y3="0.91194027"
                                 z3="-0.53825632">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.07102141"
                                 y3="-1.4649005"
                                 z3="1.34743928">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.93077807"
                                 y3="0.78583136"
                                 z3="0.55815171">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.28176993"
                                 y3="-0.67446847"
                                 z3="0.84617887">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.46357417"
                                 y3="-0.10747955"
                                 z3="-0.96151822">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.60354648"
                                 y3="-1.88477157"
                                 z3="0.47446756">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.96287111"
                                 y3="1.16677895"
                                 z3="1.57455623">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.64388035"
                                 y3="0.66379208"
                                 z3="1.53336936">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.38820115"
                                 y3="2.83796286"
                                 z3="2.19815778">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.01984629"
                                 y3="4.01884967"
                                 z3="1.05413837">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.30675895"
                                 y3="3.5999215"
                                 z3="1.03364435">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.72364411"
                                 y3="1.82086347"
                                 z3="-2.00062227">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.52157715"
                                 y3="2.98502569"
                                 z3="-1.47163907">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.23445419"
                                 y3="3.39699188"
                                 z3="-1.41241789">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.19411914"
                                 y3="0.22596548"
                                 z3="-1.36866339">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.27103532"
                                 y3="-2.58901585"
                                 z3="-0.5109101">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.22925301"
                                 y3="-1.35219853"
                                 z3="-1.78992036">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.18917214"
                                 y3="-0.55001917"
                                 z3="-2.11759973">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.56804383"
                                 y3="0.2996677"
                                 z3="-1.41650455">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.16839864"
                                 y3="-1.31537182"
                                 z3="-0.86511333">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.97905608"
                                 y3="-0.45901445"
                                 z3="1.56598161">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.38051777"
                                 y3="1.16049406"
                                 z3="1.03606192">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.90733338"
                                 y3="0.88081693"
                                 z3="1.95199447">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.44676794"
                                 y3="1.91820947"
                                 z3="-0.56448345">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.31355593"
                                 y3="0.75262941"
                                 z3="-1.52699577">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.26118391"
                                 y3="-2.54005931"
                                 z3="1.31703129">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.86158895"
                                 y3="-1.23194419"
                                 z3="2.39655417">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.55781848"
                                 y3="1.25501868"
                                 z3="1.47318504">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.82692293"
                                 y3="1.33756568"
                                 z3="0.2705006">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.66166225"
                                 y3="-1.14090085"
                                 z3="-0.06748592">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.08797364"
                                 y3="-0.72891904"
                                 z3="1.57917908">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                        </bondArray>
                        <formula concise="C19H25NO4">
                           <atomArray count="19 25 1 4" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2075999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,9,10,21,22,19,20,11,14,13,17,18,7,8,23,24,12,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)(21,22)/CRV:9.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:49nOO1O1O1NCCCCCC3C3C3CCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s1s2s8;s11;s1s5;s13;s13;;s17;s17;s18;s19;s20s21;s3s5s17;s4s5s18;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s22;s22;/rC:.372,-.7317,.0969;1.8742,-.4432,-1.5369;-2.0139,.6724,-1.7532;-2.3008,-2.8658,1.094;-1.8076,-1.2324,-.4652;2.5982,2.105,.1649;3.5916,1.0563,.5618;2.1028,.7238,.5534;2.3118,3.1961,1.1704;2.5167,2.5888,-1.2619;4.5611,.4676,-.3799;1.4859,-.192,-.4277;5.8483,.2147,-.1257;-.445,-1.5379,-.739;6.7314,-.3673,-1.1906;6.5476,.4665,1.1764;-3.8012,-.0914,-.3118;-3.8839,-1.1272,.5228;-4.871,.9119,-.5383;-5.071,-1.4649,1.3474;-5.9308,.7858,.5582;-6.2818,-.6745,.8462;-2.4636,-.1075,-.9615;-2.6035,-1.8848,.4745;3.9629,1.1668,1.5746;1.6439,.6638,1.5334;2.3882,2.838,2.1982;3.0198,4.0188,1.0541;1.3068,3.5999,1.0336;2.7236,1.8209,-2.0006;1.5216,2.985,-1.4716;3.2345,3.397,-1.4124;4.1941,.226,-1.3687;-.271,-2.589,-.5109;-.2293,-1.3522,-1.7899;6.1892,-.55,-2.1176;7.568,.2997,-1.4165;7.1684,-1.3154,-.8651;6.9791,-.459,1.566;7.3805,1.1605,1.0361;5.9073,.8808,1.952;-4.4468,1.9182,-.5645;-5.3136,.7526,-1.527;-5.2612,-2.5401,1.317;-4.8616,-1.2319,2.3966;-5.5578,1.255,1.4732;-6.8269,1.3376,.2705;-6.6617,-1.1409,-.0675;-7.088,-.7289,1.5792;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.371996"
                        y3="-0.731749"
                        z3="0.096925"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.874229"
                        y3="-0.443187"
                        z3="-1.536913"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.013866"
                        y3="0.672445"
                        z3="-1.753212"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.300768"
                        y3="-2.865836"
                        z3="1.093968"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.807569"
                        y3="-1.23244"
                        z3="-0.465167"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.598181"
                        y3="2.105029"
                        z3="0.164871"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.591639"
                        y3="1.056309"
                        z3="0.561838"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.102773"
                        y3="0.723846"
                        z3="0.5534"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.311771"
                        y3="3.196135"
                        z3="1.170378"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.516678"
                        y3="2.588769"
                        z3="-1.261904"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.561079"
                        y3="0.4676"
                        z3="-0.379946"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.485876"
                        y3="-0.192005"
                        z3="-0.427713"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.848338"
                        y3="0.21474"
                        z3="-0.125679"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.444983"
                        y3="-1.537861"
                        z3="-0.739032"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.731442"
                        y3="-0.36734"
                        z3="-1.190564"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.547606"
                        y3="0.466473"
                        z3="1.176441"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.801243"
                        y3="-0.091448"
                        z3="-0.311775"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.883913"
                        y3="-1.127164"
                        z3="0.5228"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.870985"
                        y3="0.91194"
                        z3="-0.538256"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.071021"
                        y3="-1.464901"
                        z3="1.347439"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.930778"
                        y3="0.785831"
                        z3="0.558152"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.28177"
                        y3="-0.674468"
                        z3="0.846179"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.463574"
                        y3="-0.10748"
                        z3="-0.961518"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.603546"
                        y3="-1.884772"
                        z3="0.474468"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.962871"
                        y3="1.166779"
                        z3="1.574556"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.64388"
                        y3="0.663792"
                        z3="1.533369"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.388201"
                        y3="2.837963"
                        z3="2.198158"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.019846"
                        y3="4.01885"
                        z3="1.054138"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.306759"
                        y3="3.599922"
                        z3="1.033644"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.723644"
                        y3="1.820863"
                        z3="-2.000622"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.521577"
                        y3="2.985026"
                        z3="-1.471639"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.234454"
                        y3="3.396992"
                        z3="-1.412418"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.194119"
                        y3="0.225965"
                        z3="-1.368663"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.271035"
                        y3="-2.589016"
                        z3="-0.51091"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.229253"
                        y3="-1.352199"
                        z3="-1.78992"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.189172"
                        y3="-0.550019"
                        z3="-2.1176"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.568044"
                        y3="0.299668"
                        z3="-1.416505"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.168399"
                        y3="-1.315372"
                        z3="-0.865113"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.979056"
                        y3="-0.459014"
                        z3="1.565982"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.380518"
                        y3="1.160494"
                        z3="1.036062"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.907333"
                        y3="0.880817"
                        z3="1.951994"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.446768"
                        y3="1.918209"
                        z3="-0.564483"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.313556"
                        y3="0.752629"
                        z3="-1.526996"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.261184"
                        y3="-2.540059"
                        z3="1.317031"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.861589"
                        y3="-1.231944"
                        z3="2.396554"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.557818"
                        y3="1.255019"
                        z3="1.473185"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.826923"
                        y3="1.337566"
                        z3="0.270501"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.661662"
                        y3="-1.140901"
                        z3="-0.067486"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.087974"
                        y3="-0.728919"
                        z3="1.579179"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
               </bondArray>
               <formula concise="C19H25NO4">
                  <atomArray count="19 25 1 4" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2075999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,9,10,21,22,19,20,11,14,13,17,18,7,8,23,24,12,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)(21,22)/CRV:9.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:49nOO1O1O1NCCCCCC3C3C3CCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s1s2s8;s11;s1s5;s13;s13;;s17;s17;s18;s19;s20s21;s3s5s17;s4s5s18;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s22;s22;/rC:.372,-.7317,.0969;1.8742,-.4432,-1.5369;-2.0139,.6724,-1.7532;-2.3008,-2.8658,1.094;-1.8076,-1.2324,-.4652;2.5982,2.105,.1649;3.5916,1.0563,.5618;2.1028,.7238,.5534;2.3118,3.1961,1.1704;2.5167,2.5888,-1.2619;4.5611,.4676,-.3799;1.4859,-.192,-.4277;5.8483,.2147,-.1257;-.445,-1.5379,-.739;6.7314,-.3673,-1.1906;6.5476,.4665,1.1764;-3.8012,-.0914,-.3118;-3.8839,-1.1272,.5228;-4.871,.9119,-.5383;-5.071,-1.4649,1.3474;-5.9308,.7858,.5582;-6.2818,-.6745,.8462;-2.4636,-.1075,-.9615;-2.6035,-1.8848,.4745;3.9629,1.1668,1.5746;1.6439,.6638,1.5334;2.3882,2.838,2.1982;3.0198,4.0188,1.0541;1.3068,3.5999,1.0336;2.7236,1.8209,-2.0006;1.5216,2.985,-1.4716;3.2345,3.397,-1.4124;4.1941,.226,-1.3687;-.271,-2.589,-.5109;-.2293,-1.3522,-1.7899;6.1892,-.55,-2.1176;7.568,.2997,-1.4165;7.1684,-1.3154,-.8651;6.9791,-.459,1.566;7.3805,1.1605,1.0361;5.9073,.8808,1.952;-4.4468,1.9182,-.5645;-5.3136,.7526,-1.527;-5.2612,-2.5401,1.317;-4.8616,-1.2319,2.3966;-5.5578,1.255,1.4732;-6.8269,1.3376,.2705;-6.6617,-1.1409,-.0675;-7.088,-.7289,1.5792;</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">-1094.85323222</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2052.05549119</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3146.90872341</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5566.07108569</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2419.16236228</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2184.93355577</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1090.08032354</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00437849</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">88.999994885819</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">88.999994885819</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">177.999989771637</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-105.970373973849</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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102.7851 102.8129 103.0031 103.1439 103.1700 103.4729 103.5840 103.6219 103.7687 103.9773 104.0992 104.2104 104.3432 104.5057 104.6880 105.1216 105.2474 105.4007 105.4572 105.5664 105.6614 106.3954 106.4763 106.6659 106.7833 106.7958 107.1079 107.1911 107.5341 107.9243 107.9580 108.1261 108.2009 108.3800 108.5738 108.7524 108.9633 109.0230 109.2636 109.3983 109.4466 109.5225 109.7556 109.9219 110.1049 110.2291 110.3066 110.5354 110.7111 110.8202 110.9578 111.1264 111.2611 111.3911 111.4921 111.5774 111.9868 112.0649 112.2914 112.4425 112.6052 112.7538 112.9321 113.0791 113.1241 113.3005 113.5661 113.6972 113.7156 113.9339 114.2187 114.3349 114.4804 114.6607 114.7593 114.8104 114.8781 114.9263 115.0308 115.1088 115.3292 115.4611 115.5437 115.7959 116.0484 116.0941 116.1282 116.4103 116.5710 116.7040 116.8343 116.9263 117.0475 117.1879 117.3149 117.4627 117.5265 117.7767 117.9014 117.9502 118.2883 118.4419 118.6613 118.8111 118.9227 119.1307 119.2185 119.5293 119.5843 119.8019 119.9915 120.2126 120.3717 120.6605 120.9108 120.9821 121.3328 121.7658 121.8799 121.9744 122.0598 122.5131 122.7269 122.8801 123.0968 123.2891 123.5689 123.6611 123.8128 123.9970 124.2790 124.5910 124.9594 125.3105 125.6667 125.7876 126.0042 126.0878 126.3390 126.5292 126.7409 127.0359 127.0874 127.2937 127.6954 127.9461 128.1542 128.3787 128.5418 129.0889 129.1699 129.3200 129.3420 129.5988 129.7570 129.8071 129.9450 130.2473 130.2831 130.5253 130.6928 130.9789 131.2320 131.3222 131.5379 131.8242 132.0113 132.2964 132.6870 132.9750 133.2866 133.4781 133.5724 133.8434 133.9600 134.1938 134.3251 134.3997 134.6960 134.9091 135.0934 135.2299 135.7567 135.7715 136.3640 136.8828 137.1229 137.3479 137.8539 137.9613 138.4653 138.6277 138.7530 138.9993 139.1498 139.3354 139.6511 139.8281 140.1701 140.2898 140.4832 140.9790 141.1759 141.3698 141.8823 142.0804 142.2878 142.4562 142.6656 142.9741 143.2015 143.4580 143.5464 143.8311 143.9852 144.1034 144.3178 144.5420 144.8937 145.1134 145.2272 145.2872 145.5613 145.6825 145.9906 146.1100 146.1586 146.3233 146.4617 146.5776 146.8799 146.9408 147.0440 147.3983 147.5210 147.8972 148.1675 148.3897 148.5705 148.7999 148.9425 149.2222 149.3390 149.5331 149.5654 149.7038 149.9361 150.1193 150.3333 150.5414 150.6847 150.7839 150.8656 150.9601 151.1413 151.2406 151.8584 152.0072 152.1822 152.2726 152.4987 152.8017 153.1920 153.5030 153.7857 153.9052 154.1005 154.2547 154.3640 154.8435 155.3495 155.4116 155.7632 156.0754 156.4485 156.6784 156.8461 157.2270 157.3861 157.4250 157.5590 157.7049 157.9558 158.1564 158.7654 158.9296 159.3046 159.3613 159.4730 159.8548 160.1146 160.1828 160.6374 161.3489 162.1308 162.5506 163.3961 164.6143 164.9830 166.0108 166.6664 168.3680 168.9455 171.0710 171.6897 171.8823 173.1944 174.0267 175.9639 176.5025 176.7334 176.9179 179.0558 179.6770 180.7319 181.9305 182.3941 182.9997 185.3436 187.1568 187.7792 188.3828 188.4736 189.3236 192.6841 193.0869 194.5455 195.9978 196.3984 197.0674 197.2519 199.3559 199.7158 204.9822 207.1170 617.5733 621.4842 625.8825 632.3317 635.7757 637.1429 639.2250 640.4073 640.5596 641.8079 642.4129 643.3970 643.6760 645.0671 646.5970 647.3850 649.4945 649.9702 651.6133 902.5406 1199.2102 1200.2522 1200.5500 1210.5026</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="49">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="49">-0.271297 -0.392546 -0.316854 -0.318484 -0.116766 0.086503 0.035459 -0.094295 -0.241583 -0.257063 -0.208394 0.369958 -0.061257 0.076526 -0.204477 -0.242400 -0.073934 -0.099324 -0.074342 -0.076131 -0.136359 -0.133455 0.250635 0.268892 0.086261 0.081880 0.069112 0.088975 0.089436 0.099612 0.094161 0.087048 0.106963 0.114947 0.134311 0.081568 0.081105 0.081342 0.086569 0.086068 0.076071 0.094077 0.092992 0.094505 0.093038 0.075658 0.080452 0.074932 0.079905</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="49">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="49">8.2713 8.3925 8.3169 8.3185 7.1168 5.9135 5.9645 6.0943 6.2416 6.2571 6.2084 5.6300 6.0613 5.9235 6.2045 6.2424 6.0739 6.0993 6.0743 6.0761 6.1364 6.1335 5.7494 5.7311 0.9137 0.9181 0.9309 0.9110 0.9106 0.9004 0.9058 0.9130 0.8930 0.8851 0.8657 0.9184 0.9189 0.9187 0.9134 0.9139 0.9239 0.9059 0.9070 0.9055 0.9070 0.9243 0.9195 0.9251 0.9201</array>
                     <array dataType="xsd:double" dictRef="o:za" size="49">8.0000 8.0000 8.0000 8.0000 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 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="49">-0.2713 -0.3925 -0.3169 -0.3185 -0.1168 0.0865 0.0355 -0.0943 -0.2416 -0.2571 -0.2084 0.3700 -0.0613 0.0765 -0.2045 -0.2424 -0.0739 -0.0993 -0.0743 -0.0761 -0.1364 -0.1335 0.2506 0.2689 0.0863 0.0819 0.0691 0.0890 0.0894 0.0996 0.0942 0.0870 0.1070 0.1149 0.1343 0.0816 0.0811 0.0813 0.0866 0.0861 0.0761 0.0941 0.0930 0.0945 0.0930 0.0757 0.0805 0.0749 0.0799</array>
                     <array dataType="xsd:double" dictRef="o:va" size="49">2.1126 2.0976 2.1941 2.1955 3.0968 3.7534 3.7754 3.8832 3.9102 3.9254 3.9009 4.1412 3.8198 3.8926 3.9378 3.9448 3.6141 3.6478 3.9256 3.9265 3.8994 3.8960 4.2843 4.2780 1.0090 1.0300 1.0085 1.0039 1.0049 1.0195 1.0025 1.0011 1.0290 1.0065 1.0136 1.0128 0.9975 0.9986 0.9991 0.9989 1.0172 1.0192 1.0082 1.0191 1.0085 1.0088 1.0117 1.0087 1.0118</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="49">2.1126 2.0976 2.1941 2.1955 3.0968 3.7534 3.7754 3.8832 3.9102 3.9254 3.9009 4.1412 3.8198 3.8926 3.9378 3.9448 3.6141 3.6478 3.9256 3.9265 3.8994 3.8960 4.2843 4.2780 1.0090 1.0300 1.0085 1.0039 1.0049 1.0195 1.0025 1.0011 1.0290 1.0065 1.0136 1.0128 0.9975 0.9986 0.9991 0.9989 1.0172 1.0192 1.0082 1.0191 1.0085 1.0088 1.0117 1.0087 1.0118</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="49">-0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="51">1.1364 0.9000 1.9096 2.1225 2.1183 0.9585 1.1147 1.1058 0.8998 0.8826 0.9441 0.9646 0.8826 0.9889 1.0207 1.0196 1.0332 0.9847 0.9940 0.9938 0.9857 0.9867 0.9891 1.8675 0.9650 0.9641 0.9713 0.9755 0.9768 0.9989 0.9842 0.9847 0.9872 0.9862 1.0008 1.7124 0.9848 0.9474 0.9846 0.9593 0.9287 1.0016 0.9872 0.9281 1.0005 0.9884 0.9212 1.0065 1.0096 1.0064 1.0093</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="51">0 11 0 13 1 11 2 22 3 23 4 13 4 22 4 23 5 6 5 7 5 8 5 9 6 7 6 10 6 24 7 11 7 25 8 26 8 27 8 28 9 29 9 30 9 31 10 12 10 32 12 14 12 15 13 33 13 34 14 35 14 36 14 37 15 38 15 39 15 40 16 17 16 18 16 22 17 19 17 23 18 20 18 41 18 42 19 21 19 43 19 44 20 21 20 45 20 46 21 47 21 48</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.021952436</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1094.875184659984</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">17.77596 -18.96302 -1.18706 14.89624 -14.25760 0.63864 4.94080 -4.13491 0.80589</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.57048</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.99185</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
