<?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="53">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O N C C C C C 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="53">1 1 1 2 3 3 3 3 3 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="-1.087266"
                        y3="1.958949"
                        z3="-0.551304"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.60035"
                        y3="0.49171"
                        z3="-0.570418"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.058407"
                        y3="-3.718887"
                        z3="0.089789"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.92356"
                        y3="2.33471"
                        z3="-2.212907"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.431759"
                        y3="2.239088"
                        z3="1.934633"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.337246"
                        y3="2.502267"
                        z3="0.768304"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.841734"
                        y3="2.582189"
                        z3="0.575608"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.333398"
                        y3="0.832503"
                        z3="2.473464"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.285549"
                        y3="3.293607"
                        z3="3.004541"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.14881"
                        y3="3.732351"
                        z3="0.650038"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.157649"
                        y3="1.555465"
                        z3="-0.231578"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.476345"
                        y3="3.794674"
                        z3="0.528761"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.3823"
                        y3="2.601179"
                        z3="0.514383"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.17655"
                        y3="5.113629"
                        z3="0.392674"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.895512"
                        y3="1.009335"
                        z3="-1.234081"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.361357"
                        y3="-0.090989"
                        z3="-0.310535"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.026741"
                        y3="1.767997"
                        z3="-1.772828"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.993761"
                        y3="-1.39894"
                        z3="-0.581157"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.110833"
                        y3="0.215949"
                        z3="0.817594"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.364877"
                        y3="-2.411845"
                        z3="0.294417"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.487914"
                        y3="-0.804166"
                        z3="1.675436"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.113292"
                        y3="-2.114381"
                        z3="1.425538"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.951492"
                        y3="-4.073709"
                        z3="-0.630977"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.287959"
                        y3="-3.480308"
                        z3="-0.424654"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.098231"
                        y3="-5.100644"
                        z3="-1.551316"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.378463"
                        y3="-3.919683"
                        z3="-1.158797"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.004551"
                        y3="-5.53878"
                        z3="-2.268576"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.244599"
                        y3="-4.947585"
                        z3="-2.080953"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.778209"
                        y3="1.606933"
                        z3="0.343203"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.405424"
                        y3="3.572602"
                        z3="0.502471"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.347797"
                        y3="0.646597"
                        z3="2.904615"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.514984"
                        y3="0.073273"
                        z3="1.716452"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.07125"
                        y3="0.692674"
                        z3="3.265484"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.349115"
                        y3="3.160275"
                        z3="3.548424"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.103269"
                        y3="3.21904"
                        z3="3.723373"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.294695"
                        y3="4.307072"
                        z3="2.606305"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.601732"
                        y3="4.670717"
                        z3="0.655782"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.117745"
                        y3="2.671697"
                        z3="1.319734"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.858899"
                        y3="1.655042"
                        z3="0.633492"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.948644"
                        y3="2.555898"
                        z3="-0.419397"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.481941"
                        y3="5.952484"
                        z3="0.410084"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.901083"
                        y3="5.260065"
                        z3="1.197635"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.737823"
                        y3="5.164347"
                        z3="-0.543747"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.350554"
                        y3="0.576829"
                        z3="-2.079798"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.400853"
                        y3="-1.618577"
                        z3="-1.459349"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.400972"
                        y3="1.238026"
                        z3="1.024864"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.075244"
                        y3="-0.578533"
                        z3="2.555292"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.398602"
                        y3="-2.911304"
                        z3="2.099453"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.404688"
                        y3="-2.675489"
                        z3="0.289843"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.071053"
                        y3="-5.551526"
                        z3="-1.696792"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.341249"
                        y3="-3.451423"
                        z3="-1.004055"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.112139"
                        y3="-6.341473"
                        z3="-2.984589"/>
                  <atom elementType="H"
                        id="a53"
                        x3="2.101132"
                        y3="-5.285197"
                        z3="-2.648358"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
               </bondArray>
               <formula concise="C24H25NO3">
                  <atomArray count="24 25 1 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">350.26169999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-1.0873,1.9589,-.5513;.6004,.4917,-.5704;-2.0584,-3.7189,.0898;-3.9236,2.3347,-2.2129;1.4318,2.2391,1.9346;2.3372,2.5023,.7683;.8417,2.5822,.5756;1.3334,.8325,2.4735;1.2855,3.2936,3.0045;3.1488,3.7324,.65;.1576,1.5555,-.2316;4.4763,3.7947,.5288;5.3823,2.6012,.5144;5.1765,5.1136,.3927;-1.8955,1.0093,-1.2341;-2.3614,-.091,-.3105;-3.0267,1.768,-1.7728;-1.9938,-1.3989,-.5812;-3.1108,.2159,.8176;-2.3649,-2.4118,.2944;-3.4879,-.8042,1.6754;-3.1133,-2.1144,1.4255;-.9515,-4.0737,-.631;.288,-3.4803,-.4247;-1.0982,-5.1006,-1.5513;1.3785,-3.9197,-1.1588;.0046,-5.5388,-2.2686;1.2446,-4.9476,-2.081;2.7782,1.6069,.3432;.4054,3.5726,.5025;.3478,.6466,2.9046;1.515,.0733,1.7165;2.0713,.6927,3.2655;.3491,3.1603,3.5484;2.1033,3.219,3.7234;1.2947,4.3071,2.6063;2.6017,4.6707,.6558;6.1177,2.6717,1.3197;4.8589,1.655,.6335;5.9486,2.5559,-.4194;4.4819,5.9525,.4101;5.9011,5.2601,1.1976;5.7378,5.1643,-.5437;-1.3506,.5768,-2.0798;-1.4009,-1.6186,-1.4593;-3.401,1.238,1.0249;-4.0752,-.5785,2.5553;-3.3986,-2.9113,2.0995;.4047,-2.6755,.2898;-2.0711,-5.5515,-1.6968;2.3412,-3.4514,-1.0041;-.1121,-6.3415,-2.9846;2.1011,-5.2852,-2.6484;</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">1647</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">200</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1218</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2481.1619893443 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">1</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">6.809e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.492 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">0.416 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.926 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="-1.08726566"
                                 y3="1.95894866"
                                 z3="-0.55130434">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.60034996"
                                 y3="0.49171047"
                                 z3="-0.57041787">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.05840714"
                                 y3="-3.71888746"
                                 z3="0.08978912">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.92356043"
                                 y3="2.33470957"
                                 z3="-2.2129067">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.43175862"
                                 y3="2.23908766"
                                 z3="1.93463258">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.33724561"
                                 y3="2.50226692"
                                 z3="0.76830416">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.8417342"
                                 y3="2.58218941"
                                 z3="0.57560818">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.33339802"
                                 y3="0.83250317"
                                 z3="2.47346428">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.28554914"
                                 y3="3.29360656"
                                 z3="3.00454052">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.14881033"
                                 y3="3.73235056"
                                 z3="0.65003772">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.15764903"
                                 y3="1.55546499"
                                 z3="-0.23157837">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.4763445"
                                 y3="3.79467398"
                                 z3="0.52876077">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.38229954"
                                 y3="2.60117906"
                                 z3="0.51438281">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.17654999"
                                 y3="5.11362895"
                                 z3="0.39267387">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.89551161"
                                 y3="1.00933523"
                                 z3="-1.23408141">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.36135652"
                                 y3="-0.09098945"
                                 z3="-0.31053541">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.02674143"
                                 y3="1.76799661"
                                 z3="-1.77282835">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.99376084"
                                 y3="-1.3989396"
                                 z3="-0.58115719">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.11083293"
                                 y3="0.21594928"
                                 z3="0.81759442">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.36487737"
                                 y3="-2.41184491"
                                 z3="0.2944169">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.48791351"
                                 y3="-0.80416596"
                                 z3="1.67543607">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.11329223"
                                 y3="-2.11438134"
                                 z3="1.42553817">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.95149162"
                                 y3="-4.07370902"
                                 z3="-0.63097749">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.28795918"
                                 y3="-3.48030819"
                                 z3="-0.42465416">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.09823122"
                                 y3="-5.1006441"
                                 z3="-1.55131558">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.37846256"
                                 y3="-3.91968264"
                                 z3="-1.15879725">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.00455114"
                                 y3="-5.53878014"
                                 z3="-2.26857553">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.24459928"
                                 y3="-4.94758465"
                                 z3="-2.08095329">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.77820854"
                                 y3="1.60693258"
                                 z3="0.34320292">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.40542447"
                                 y3="3.57260156"
                                 z3="0.5024709">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.347797"
                                 y3="0.64659701"
                                 z3="2.90461503">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.51498396"
                                 y3="0.07327312"
                                 z3="1.71645228">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.07125029"
                                 y3="0.69267386"
                                 z3="3.26548382">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.34911496"
                                 y3="3.16027467"
                                 z3="3.54842436">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.10326911"
                                 y3="3.2190397"
                                 z3="3.7233735">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.29469545"
                                 y3="4.30707218"
                                 z3="2.60630544">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.60173227"
                                 y3="4.67071697"
                                 z3="0.65578186">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.1177454"
                                 y3="2.67169682"
                                 z3="1.31973418">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.85889905"
                                 y3="1.6550415"
                                 z3="0.63349242">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.94864431"
                                 y3="2.55589803"
                                 z3="-0.41939711">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.48194089"
                                 y3="5.95248402"
                                 z3="0.41008355">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.90108343"
                                 y3="5.26006533"
                                 z3="1.1976354">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.73782255"
                                 y3="5.16434695"
                                 z3="-0.54374668">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.35055404"
                                 y3="0.57682935"
                                 z3="-2.07979784">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.40085328"
                                 y3="-1.61857692"
                                 z3="-1.4593488">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.4009725"
                                 y3="1.23802593"
                                 z3="1.02486437">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.07524409"
                                 y3="-0.57853335"
                                 z3="2.55529189">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.39860188"
                                 y3="-2.91130447"
                                 z3="2.0994533">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.40468793"
                                 y3="-2.67548892"
                                 z3="0.28984334">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.07105322"
                                 y3="-5.55152565"
                                 z3="-1.69679161">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.34124885"
                                 y3="-3.45142259"
                                 z3="-1.00405523">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.11213897"
                                 y3="-6.34147277"
                                 z3="-2.98458858">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="2.10113158"
                                 y3="-5.28519747"
                                 z3="-2.64835774">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                        </bondArray>
                        <formula concise="C24H25NO3">
                           <atomArray count="24 25 1 3" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">350.26169999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-1.0873,1.9589,-.5513;.6003,.4917,-.5704;-2.0584,-3.7189,.0898;-3.9236,2.3347,-2.2129;1.4318,2.2391,1.9346;2.3372,2.5023,.7683;.8417,2.5822,.5756;1.3334,.8325,2.4735;1.2855,3.2936,3.0045;3.1488,3.7324,.65;.1576,1.5555,-.2316;4.4763,3.7947,.5288;5.3823,2.6012,.5144;5.1765,5.1136,.3927;-1.8955,1.0093,-1.2341;-2.3614,-.091,-.3105;-3.0267,1.768,-1.7728;-1.9938,-1.3989,-.5812;-3.1108,.2159,.8176;-2.3649,-2.4118,.2944;-3.4879,-.8042,1.6754;-3.1133,-2.1144,1.4255;-.9515,-4.0737,-.631;.288,-3.4803,-.4247;-1.0982,-5.1006,-1.5513;1.3785,-3.9197,-1.1588;.0046,-5.5388,-2.2686;1.2446,-4.9476,-2.081;2.7782,1.6069,.3432;.4054,3.5726,.5025;.3478,.6466,2.9046;1.515,.0733,1.7165;2.0713,.6927,3.2655;.3491,3.1603,3.5484;2.1033,3.219,3.7234;1.2947,4.3071,2.6063;2.6017,4.6707,.6558;6.1177,2.6717,1.3197;4.8589,1.655,.6335;5.9486,2.5559,-.4194;4.4819,5.9525,.4101;5.9011,5.2601,1.1976;5.7378,5.1643,-.5437;-1.3506,.5768,-2.0798;-1.4009,-1.6186,-1.4593;-3.401,1.238,1.0249;-4.0752,-.5785,2.5553;-3.3986,-2.9113,2.0995;.4047,-2.6755,.2898;-2.0711,-5.5515,-1.6968;2.3412,-3.4514,-1.0041;-.1121,-6.3415,-2.9846;2.1011,-5.2852,-2.6484;</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="-1.087266"
                        y3="1.958949"
                        z3="-0.551304"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.60035"
                        y3="0.49171"
                        z3="-0.570418"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.058407"
                        y3="-3.718887"
                        z3="0.089789"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.92356"
                        y3="2.33471"
                        z3="-2.212907"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.431759"
                        y3="2.239088"
                        z3="1.934633"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.337246"
                        y3="2.502267"
                        z3="0.768304"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.841734"
                        y3="2.582189"
                        z3="0.575608"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.333398"
                        y3="0.832503"
                        z3="2.473464"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.285549"
                        y3="3.293607"
                        z3="3.004541"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.14881"
                        y3="3.732351"
                        z3="0.650038"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.157649"
                        y3="1.555465"
                        z3="-0.231578"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.476345"
                        y3="3.794674"
                        z3="0.528761"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.3823"
                        y3="2.601179"
                        z3="0.514383"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.17655"
                        y3="5.113629"
                        z3="0.392674"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.895512"
                        y3="1.009335"
                        z3="-1.234081"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.361357"
                        y3="-0.090989"
                        z3="-0.310535"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.026741"
                        y3="1.767997"
                        z3="-1.772828"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.993761"
                        y3="-1.39894"
                        z3="-0.581157"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.110833"
                        y3="0.215949"
                        z3="0.817594"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.364877"
                        y3="-2.411845"
                        z3="0.294417"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.487914"
                        y3="-0.804166"
                        z3="1.675436"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.113292"
                        y3="-2.114381"
                        z3="1.425538"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.951492"
                        y3="-4.073709"
                        z3="-0.630977"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.287959"
                        y3="-3.480308"
                        z3="-0.424654"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.098231"
                        y3="-5.100644"
                        z3="-1.551316"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.378463"
                        y3="-3.919683"
                        z3="-1.158797"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.004551"
                        y3="-5.53878"
                        z3="-2.268576"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.244599"
                        y3="-4.947585"
                        z3="-2.080953"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.778209"
                        y3="1.606933"
                        z3="0.343203"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.405424"
                        y3="3.572602"
                        z3="0.502471"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.347797"
                        y3="0.646597"
                        z3="2.904615"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.514984"
                        y3="0.073273"
                        z3="1.716452"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.07125"
                        y3="0.692674"
                        z3="3.265484"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.349115"
                        y3="3.160275"
                        z3="3.548424"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.103269"
                        y3="3.21904"
                        z3="3.723373"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.294695"
                        y3="4.307072"
                        z3="2.606305"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.601732"
                        y3="4.670717"
                        z3="0.655782"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.117745"
                        y3="2.671697"
                        z3="1.319734"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.858899"
                        y3="1.655042"
                        z3="0.633492"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.948644"
                        y3="2.555898"
                        z3="-0.419397"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.481941"
                        y3="5.952484"
                        z3="0.410084"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.901083"
                        y3="5.260065"
                        z3="1.197635"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.737823"
                        y3="5.164347"
                        z3="-0.543747"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.350554"
                        y3="0.576829"
                        z3="-2.079798"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.400853"
                        y3="-1.618577"
                        z3="-1.459349"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.400972"
                        y3="1.238026"
                        z3="1.024864"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.075244"
                        y3="-0.578533"
                        z3="2.555292"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.398602"
                        y3="-2.911304"
                        z3="2.099453"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.404688"
                        y3="-2.675489"
                        z3="0.289843"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.071053"
                        y3="-5.551526"
                        z3="-1.696792"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.341249"
                        y3="-3.451423"
                        z3="-1.004055"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.112139"
                        y3="-6.341473"
                        z3="-2.984589"/>
                  <atom elementType="H"
                        id="a53"
                        x3="2.101132"
                        y3="-5.285197"
                        z3="-2.648358"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
               </bondArray>
               <formula concise="C24H25NO3">
                  <atomArray count="24 25 1 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">350.26169999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-1.0873,1.9589,-.5513;.6004,.4917,-.5704;-2.0584,-3.7189,.0898;-3.9236,2.3347,-2.2129;1.4318,2.2391,1.9346;2.3372,2.5023,.7683;.8417,2.5822,.5756;1.3334,.8325,2.4735;1.2855,3.2936,3.0045;3.1488,3.7324,.65;.1576,1.5555,-.2316;4.4763,3.7947,.5288;5.3823,2.6012,.5144;5.1765,5.1136,.3927;-1.8955,1.0093,-1.2341;-2.3614,-.091,-.3105;-3.0267,1.768,-1.7728;-1.9938,-1.3989,-.5812;-3.1108,.2159,.8176;-2.3649,-2.4118,.2944;-3.4879,-.8042,1.6754;-3.1133,-2.1144,1.4255;-.9515,-4.0737,-.631;.288,-3.4803,-.4247;-1.0982,-5.1006,-1.5513;1.3785,-3.9197,-1.1588;.0046,-5.5388,-2.2686;1.2446,-4.9476,-2.081;2.7782,1.6069,.3432;.4054,3.5726,.5025;.3478,.6466,2.9046;1.515,.0733,1.7165;2.0713,.6927,3.2655;.3491,3.1603,3.5484;2.1033,3.219,3.7234;1.2947,4.3071,2.6063;2.6017,4.6707,.6558;6.1177,2.6717,1.3197;4.8589,1.655,.6335;5.9486,2.5559,-.4194;4.4819,5.9525,.4101;5.9011,5.2601,1.1976;5.7378,5.1643,-.5437;-1.3506,.5768,-2.0798;-1.4009,-1.6186,-1.4593;-3.401,1.238,1.0249;-4.0752,-.5785,2.5553;-3.3986,-2.9113,2.0995;.4047,-2.6755,.2898;-2.0711,-5.5515,-1.6968;2.3412,-3.4514,-1.0041;-.1121,-6.3415,-2.9846;2.1011,-5.2852,-2.6484;</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">-1210.08334154</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2481.16198934</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3691.24533088</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6573.21188584</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2881.96655496</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2414.85188725</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1204.76854571</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00441147</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">100.000096802306</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">100.000096802306</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">200.000193604612</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-118.590142287077</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            size="1218"
                            units="nonsi:electronvolt">-525.1926 -524.6970 -523.3009 -392.6588 -283.5995 -282.9243 -281.8183 -281.5998 -280.8781 -280.6568 -280.6035 -280.3380 -280.2056 -280.1581 -280.1197 -280.0241 -280.0133 -280.0071 -279.9558 -279.9543 -279.8828 -279.8513 -279.7845 -279.6190 -279.6052 -279.5669 -279.5220 -279.5111 -34.1161 -33.1031 -31.5070 -28.1577 -27.7177 -27.2787 -26.7660 -25.5104 -25.3905 -24.2681 -23.8476 -23.7623 -23.4954 -23.1073 -22.4305 -22.1745 -22.0960 -20.9808 -20.7728 -20.1329 -19.7856 -19.4111 -18.7409 -18.4202 -18.0171 -17.8230 -17.4028 -17.2054 -16.7501 -16.4046 -16.3279 -16.0413 -15.9554 -15.8378 -15.6636 -15.2709 -15.0368 -14.9922 -14.8624 -14.7061 -14.5411 -14.4504 -14.2762 -13.9876 -13.9751 -13.7575 -13.6335 -13.4004 -13.2603 -13.2433 -13.1952 -12.9476 -12.9061 -12.8069 -12.7401 -12.6991 -12.6035 -12.4164 -12.3305 -12.1426 -12.0920 -11.7951 -11.7324 -11.3823 -11.2620 -10.7121 -10.3984 -9.7392 -9.5221 -9.4685 -8.7440 -8.5271 0.9350 1.3121 1.6442 1.8105 1.9666 2.4374 2.6578 2.8457 3.0352 3.2117 3.3847 3.5862 3.6298 3.8147 4.0556 4.0755 4.2398 4.3526 4.5414 4.6332 4.7239 4.7681 4.8221 4.9850 5.1380 5.2113 5.2691 5.3715 5.5241 5.6119 5.7414 5.8703 5.9334 5.9969 6.0415 6.1540 6.1708 6.2417 6.3627 6.4851 6.5444 6.8562 6.9627 7.0985 7.2038 7.3594 7.3910 7.5051 7.5552 7.5692 7.6355 7.7773 7.8740 7.9027 8.1281 8.2618 8.2965 8.3445 8.3956 8.4064 8.4795 8.6128 8.7973 8.8884 9.0465 9.0588 9.2098 9.2321 9.3042 9.4407 9.4930 9.7655 9.9073 10.0075 10.1954 10.2702 10.4083 10.4667 10.5080 10.5479 10.6246 10.8776 11.0340 11.0674 11.0890 11.1611 11.2066 11.2399 11.4831 11.5541 11.6614 11.7183 11.8546 11.8934 11.9890 12.0308 12.2618 12.3582 12.4234 12.5881 12.6404 12.6911 12.7960 12.8963 12.9982 13.1098 13.1611 13.2326 13.3154 13.3918 13.5383 13.6825 13.7242 13.7748 13.8013 13.9355 13.9987 14.1186 14.1298 14.2771 14.4325 14.4899 14.5931 14.6255 14.7089 14.7336 14.8418 14.8995 14.9691 15.0364 15.0845 15.1690 15.2113 15.3748 15.4376 15.5468 15.6220 15.7187 15.7434 15.8340 15.9762 16.1376 16.2051 16.2413 16.2744 16.3964 16.4559 16.6560 16.7060 16.9145 16.9562 17.0739 17.1260 17.1422 17.3321 17.4868 17.5708 17.6515 17.7576 17.9356 18.0006 18.1029 18.5528 18.6450 18.7481 18.8172 18.9860 19.0532 19.1637 19.4322 19.5837 19.6390 19.6944 19.9622 20.0890 20.2339 20.2931 20.4095 20.4403 20.5955 20.6471 20.7583 20.8926 20.9103 21.1344 21.2254 21.3271 21.5021 21.6384 21.6696 21.7180 21.8589 22.0156 22.1725 22.1998 22.4130 22.5853 22.7089 23.0320 23.2111 23.3051 23.4709 23.5521 23.6659 23.8450 24.0073 24.0678 24.0954 24.2190 24.3835 24.5772 24.7161 24.9094 25.0296 25.2116 25.3060 25.5263 25.6139 25.6942 25.8657 26.0332 26.2766 26.3071 26.4451 26.5867 26.6465 26.7830 26.9255 27.0896 27.1629 27.3637 27.5831 27.7297 27.8002 27.9203 28.0724 28.1731 28.3714 28.4480 28.5946 28.6504 28.6836 28.7328 28.8864 28.9924 29.0867 29.1791 29.2590 29.4005 29.4681 29.6238 29.7440 29.7549 30.0409 30.0972 30.2649 30.3837 30.5377 30.6952 30.7286 30.9189 30.9967 31.0856 31.1843 31.4720 31.5339 31.6523 31.9260 32.0411 32.1781 32.2359 32.3544 32.5225 32.6640 32.8152 32.9017 32.9962 33.1367 33.2321 33.3007 33.3654 33.5009 33.7366 33.7978 33.9445 34.0396 34.2535 34.3886 34.5212 34.6608 34.8821 34.9867 35.1269 35.1981 35.4604 35.6328 35.7329 35.7716 35.8801 36.0726 36.1893 36.3553 36.4672 36.4958 36.5674 36.6940 36.7927 36.8657 36.9945 37.2102 37.2623 37.3970 37.4272 37.5860 37.7896 37.9291 38.0091 38.2716 38.4105 38.4181 38.4650 38.5443 38.6348 38.7780 38.8080 38.8524 38.9317 39.1043 39.2428 39.3633 39.5778 39.6567 39.7173 40.0335 40.0794 40.1143 40.3063 40.4308 40.6676 40.7451 40.9710 41.0163 41.1620 41.2894 41.3050 41.4505 41.4967 41.7730 41.9111 42.0138 42.0599 42.1035 42.3032 42.4095 42.4937 42.6228 42.6490 42.7317 42.9671 43.2088 43.2946 43.4030 43.5156 43.6128 43.6221 43.7674 44.0414 44.0941 44.2887 44.3476 44.4874 44.6166 44.7091 44.7794 45.0290 45.1319 45.1779 45.2562 45.5202 45.6406 45.8059 45.9058 45.9784 46.1246 46.1550 46.2877 46.4179 46.5732 46.6536 46.7229 46.9280 47.1268 47.2185 47.4087 47.4519 47.6728 47.8795 47.9290 48.0859 48.2267 48.3620 48.6678 48.7607 48.9680 48.9990 49.2327 49.3139 49.4696 49.6272 50.0644 50.2048 50.4377 50.5309 50.7727 50.9792 51.3150 51.5159 51.7736 51.9393 52.0173 52.1896 52.4800 52.6553 52.6901 52.9762 53.3178 53.4235 54.1195 54.3884 54.5148 54.6909 54.9524 55.0613 55.4939 55.8605 55.9831 56.1116 56.2264 56.3921 56.5062 56.6342 56.8625 57.0107 57.2306 57.5163 57.6396 57.8390 57.9617 58.1792 58.5349 58.5439 58.9605 59.2357 59.2880 59.4257 59.7399 59.9260 60.0079 60.1747 60.5601 60.7245 61.1031 61.2500 61.5269 61.7807 62.0787 62.5137 62.5701 62.7574 63.0900 63.5080 63.7704 63.8008 64.0220 64.3677 64.4400 64.7759 65.0030 65.1378 65.3867 65.5035 65.7603 65.9311 66.1014 66.3631 66.6639 66.9271 66.9643 67.2088 67.4125 67.6883 67.8271 68.0904 68.1873 68.4795 68.7816 69.0262 69.1170 69.3573 69.6600 69.8063 70.0029 70.2119 70.4928 70.8006 71.1264 71.4262 71.6620 71.8697 72.1102 72.3355 72.4437 72.5904 72.7310 72.9510 73.0872 73.4034 73.6520 73.7260 74.0961 74.2521 74.4176 74.4614 74.5478 74.7585 74.9443 74.9900 75.1611 75.2113 75.8549 75.9080 76.1301 76.1931 76.4648 76.6181 76.6864 76.8987 76.9932 77.1894 77.2420 77.4156 77.5683 77.6733 77.9228 78.1298 78.3560 78.6080 78.6110 78.6749 78.7696 78.8327 78.8794 79.0500 79.1070 79.2091 79.3114 79.4198 79.4752 79.6002 79.6231 79.8094 79.9117 79.9943 80.1879 80.3016 80.3883 80.5088 80.7551 80.8771 81.0852 81.2351 81.2638 81.3931 81.4283 81.6007 81.8912 82.0287 82.1102 82.2484 82.3099 82.4083 82.4925 82.6476 82.8160 82.9513 83.0534 83.1691 83.3955 83.4385 83.5443 83.6655 83.8502 83.9940 84.1079 84.3077 84.3559 84.4335 84.5440 84.6897 84.7932 84.9333 85.0210 85.1650 85.2714 85.3232 85.3802 85.5038 85.5249 85.6152 85.7145 85.9911 86.0467 86.1074 86.2114 86.3115 86.3706 86.5623 86.6361 86.7608 86.8183 86.9097 87.1372 87.2670 87.3609 87.6431 87.7197 87.7503 88.0656 88.1585 88.2358 88.3862 88.5217 88.5913 88.6590 88.8359 89.0584 89.1991 89.3413 89.3503 89.4115 89.4935 89.6589 89.7919 89.8969 89.9184 90.0266 90.2457 90.2771 90.6794 90.7168 90.9945 91.0549 91.2508 91.3752 91.5837 91.7112 91.8100 92.0126 92.0558 92.2488 92.3226 92.5024 92.5953 92.6826 92.7073 92.8868 92.9995 93.0248 93.1241 93.2157 93.3156 93.3603 93.4858 93.5258 93.5882 93.6513 93.8236 93.9042 94.1268 94.1831 94.3425 94.4545 94.4649 94.6343 94.6794 94.9910 95.1540 95.2579 95.3030 95.5623 95.6148 95.6360 95.8355 95.8979 96.0700 96.3962 96.4775 96.6212 96.6597 96.8702 96.9539 97.0829 97.2200 97.3133 97.3648 97.5631 97.7055 97.8475 97.9208 98.1407 98.1896 98.3235 98.3472 98.5482 98.6628 98.6940 98.8970 99.0200 99.0525 99.2221 99.3291 99.5673 99.6237 99.8740 99.9415 100.1131 100.3739 100.4651 100.6926 100.9135 100.9798 101.1075 101.2881 101.5216 101.5532 101.8066 101.9147 102.0636 102.1887 102.3288 102.4152 102.7358 102.9245 103.0575 103.3424 103.4283 103.5470 103.8083 104.1497 104.4540 104.5852 104.6161 104.7603 104.9259 105.1236 105.2289 105.3450 105.4978 105.5306 105.5537 105.7642 105.8118 105.8689 106.0952 106.1644 106.2280 106.3641 106.4446 106.5546 106.8198 107.0389 107.0988 107.2185 107.3369 107.4135 107.4849 107.7123 107.9220 108.1425 108.2563 108.4151 108.6308 108.8124 108.8465 108.9854 109.0147 109.2398 109.3639 109.4009 109.5893 109.7750 109.8510 110.2113 110.2519 110.3908 110.5128 110.5486 110.6603 110.8694 110.9878 111.0673 111.2279 111.3939 111.4711 111.6742 111.7713 111.8916 112.0456 112.4321 112.6464 112.7465 112.9811 113.1509 113.2240 113.3957 113.4207 113.5904 113.8470 114.0450 114.1608 114.2867 114.4780 114.5303 114.6068 114.7637 114.8554 115.0634 115.2165 115.2672 115.3780 115.6287 115.7627 116.0018 116.1826 116.2422 116.2605 116.3572 116.4241 116.7323 116.7904 116.8951 117.0474 117.1790 117.2577 117.3272 117.4334 117.5296 117.8717 117.9816 118.0344 118.2077 118.2790 118.3429 118.4345 118.5762 118.7369 118.8459 118.9805 119.0257 119.1695 119.4178 119.5039 119.6293 119.7804 120.0652 120.1010 120.1940 120.2418 120.4001 120.8042 120.9064 121.0518 121.1520 121.4333 121.7257 122.0348 122.0839 122.2096 122.4301 122.5285 122.8270 123.0991 123.2245 123.2574 123.6236 123.7385 124.1506 124.3894 124.7497 125.0199 125.1737 125.3317 125.6955 125.8486 125.9820 126.4284 126.4796 126.6609 127.0811 127.1542 127.3794 127.5225 127.8982 128.0396 128.1840 128.5039 128.6448 128.7515 128.9481 129.1973 129.2955 129.3601 129.6003 129.6976 129.7961 129.8732 130.0249 130.1076 130.3040 130.4365 130.5920 130.7041 130.9212 130.9844 131.3427 131.5126 131.6236 131.7283 131.9021 132.0046 132.2782 132.7189 132.8648 132.9876 133.1628 133.3360 133.4675 133.7150 133.9502 134.0750 134.5400 134.6875 134.7743 134.8530 135.3019 135.4346 135.6016 136.3364 136.7055 136.9071 137.2166 137.4063 137.8515 138.1088 138.3005 138.7002 138.7993 139.0474 139.4590 139.6692 139.8004 139.8588 139.9462 140.6323 140.9556 141.1597 141.2457 141.5010 141.5948 142.2058 142.4368 142.7646 143.0517 143.3413 143.7251 143.9752 144.1202 144.1767 144.3490 144.5039 144.6296 144.6937 144.8639 145.1128 145.1620 145.4236 145.5566 145.6975 145.8227 146.0345 146.1351 146.4791 146.7847 147.0992 147.1683 147.5741 147.6600 147.8196 147.8661 148.1550 148.2912 148.3915 148.5657 148.6997 148.9640 149.0376 149.3415 149.4377 149.5189 149.9084 150.0256 150.2894 150.4908 150.7806 151.0441 151.0806 151.4418 151.5882 152.1487 152.3241 152.3513 152.8871 153.1690 153.4045 153.9448 154.4247 154.4764 154.7722 155.0819 155.7278 155.9929 156.3651 156.4170 156.7696 157.0008 157.0615 157.3793 157.4521 157.6221 157.7382 158.0147 158.7578 158.9776 159.4074 159.5355 159.6500 159.8766 160.2032 160.6839 160.8512 161.5180 162.0745 162.5012 162.9165 163.0474 163.1758 164.5073 165.2699 166.9824 167.4717 167.9915 168.9106 170.2106 172.0141 172.6079 172.7704 173.0224 174.5994 175.9039 177.6118 178.6393 178.9374 181.1891 182.7575 185.5274 186.6210 186.9038 187.4932 189.3821 189.7345 192.3111 192.5007 193.4334 195.1364 197.2188 199.1613 202.4007 205.1452 206.5563 206.9462 618.2251 620.8723 621.2765 627.4291 630.0972 630.9632 631.8118 632.5132 634.1861 634.2955 635.2984 636.7370 636.8874 637.7243 638.1202 641.8252 643.0235 643.9474 644.6121 647.6254 650.2705 651.1833 657.3455 658.2473 876.6429 1200.7170 1212.7309 1215.1027</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="53">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O N C C C C C 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="53">-0.255708 -0.382092 -0.295610 -0.002441 0.100782 0.034593 -0.108237 -0.252859 -0.236799 -0.195293 0.336587 -0.040249 -0.236482 -0.205540 0.313042 0.025134 -0.256567 -0.151959 -0.207671 0.252874 -0.084448 -0.204815 0.257228 -0.175006 -0.211391 -0.110026 -0.090253 -0.143665 0.090493 0.078347 0.090180 0.085913 0.089656 0.092351 0.092598 0.073334 0.077009 0.085480 0.081113 0.089068 0.078283 0.084172 0.086324 0.115098 0.119247 0.122621 0.128349 0.127942 0.134683 0.125780 0.127028 0.125977 0.125827</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="53">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O N C C C C C 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="53">8.2557 8.3821 8.2956 7.0024 5.8992 5.9654 6.1082 6.2529 6.2368 6.1953 5.6634 6.0402 6.2365 6.2055 5.6870 5.9749 6.2566 6.1520 6.2077 5.7471 6.0844 6.2048 5.7428 6.1750 6.2114 6.1100 6.0903 6.1437 0.9095 0.9217 0.9098 0.9141 0.9103 0.9076 0.9074 0.9267 0.9230 0.9145 0.9189 0.9109 0.9217 0.9158 0.9137 0.8849 0.8808 0.8774 0.8717 0.8721 0.8653 0.8742 0.8730 0.8740 0.8742</array>
                     <array dataType="xsd:double" dictRef="o:za" size="53">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 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="53">-0.2557 -0.3821 -0.2956 -0.0024 0.1008 0.0346 -0.1082 -0.2529 -0.2368 -0.1953 0.3366 -0.0402 -0.2365 -0.2055 0.3130 0.0251 -0.2566 -0.1520 -0.2077 0.2529 -0.0844 -0.2048 0.2572 -0.1750 -0.2114 -0.1100 -0.0903 -0.1437 0.0905 0.0783 0.0902 0.0859 0.0897 0.0924 0.0926 0.0733 0.0770 0.0855 0.0811 0.0891 0.0783 0.0842 0.0863 0.1151 0.1192 0.1226 0.1283 0.1279 0.1347 0.1258 0.1270 0.1260 0.1258</array>
                     <array dataType="xsd:double" dictRef="o:va" size="53">2.1374 2.1225 2.1229 3.1213 3.7456 3.7845 3.8989 3.9143 3.9087 3.9001 4.2415 3.8065 3.9482 3.9371 3.8505 3.6322 4.0205 3.9280 4.0369 3.8625 3.9315 4.0373 3.7914 3.9587 4.0433 3.9506 3.9280 3.9606 1.0323 1.0384 1.0032 1.0194 1.0031 1.0048 1.0050 1.0105 1.0194 1.0002 1.0137 0.9991 1.0118 0.9987 0.9981 1.0199 1.0169 1.0176 0.9991 1.0124 0.9992 1.0140 0.9999 0.9989 1.0003</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="53">2.1374 2.1225 2.1229 3.1213 3.7456 3.7845 3.8989 3.9143 3.9087 3.9001 4.2415 3.8065 3.9482 3.9371 3.8505 3.6322 4.0205 3.9280 4.0369 3.8625 3.9315 4.0373 3.7914 3.9587 4.0433 3.9506 3.9280 3.9606 1.0323 1.0384 1.0032 1.0194 1.0031 1.0048 1.0050 1.0105 1.0194 1.0002 1.0137 0.9991 1.0118 0.9987 0.9981 1.0199 1.0169 1.0176 0.9991 1.0124 0.9992 1.0140 0.9999 0.9989 1.0003</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="53">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="55">1.1400 0.8951 1.9377 1.0092 0.9372 3.0622 0.8806 0.8801 0.9563 0.9569 0.9429 0.9876 0.9970 1.0419 1.0167 0.9923 0.9833 0.9933 0.9919 0.9942 0.9830 1.8735 0.9682 0.9683 0.9656 0.9849 1.0021 0.9853 0.9986 0.9845 0.9821 0.8928 0.9258 1.0060 1.3487 1.3879 1.3869 0.9456 1.4531 0.9693 1.4136 1.4413 0.9767 0.9693 1.3705 1.4191 1.4389 0.9650 1.4394 0.9713 1.4322 0.9734 1.4259 0.9743 0.9777</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="55">0 10 0 14 1 10 2 19 2 22 3 16 4 5 4 6 4 7 4 8 5 6 5 9 5 28 6 10 6 29 7 30 7 31 7 32 8 33 8 34 8 35 9 11 9 36 11 12 11 13 12 37 12 38 12 39 13 40 13 41 13 42 14 15 14 16 14 43 15 17 15 18 17 19 17 44 18 20 18 45 19 21 20 21 20 46 21 47 22 23 22 24 23 25 23 48 24 26 24 49 25 27 25 50 26 27 26 51 27 52</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.025816408</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1210.109157944747</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">33.21771 -31.67886 1.53885 17.48790 -17.70483 -0.21693 14.80025 -13.81855 0.98171</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.83817</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.67225</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
