<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="49">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="49">1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.18236"
                        y3="-1.098697"
                        z3="-0.482394"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.681103"
                        y3="-2.142726"
                        z3="-1.759022"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.425913"
                        y3="0.1488"
                        z3="-2.390043"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.266722"
                        y3="-2.245855"
                        z3="1.472514"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.086106"
                        y3="-1.30502"
                        z3="-0.62726"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.632461"
                        y3="-0.224525"
                        z3="1.173768"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.16287"
                        y3="0.918638"
                        z3="0.338174"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.438982"
                        y3="-0.429344"
                        z3="-0.318427"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.071837"
                        y3="-0.207232"
                        z3="1.634779"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.708914"
                        y3="-0.871582"
                        z3="2.177622"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.816554"
                        y3="1.526658"
                        z3="0.492893"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.421918"
                        y3="-1.311604"
                        z3="-0.928675"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.164466"
                        y3="2.197035"
                        z3="-0.456268"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.143092"
                        y3="-1.889795"
                        z3="-1.036594"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.146307"
                        y3="2.868411"
                        z3="-0.178206"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.662235"
                        y3="2.328481"
                        z3="-1.861873"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.810482"
                        y3="0.204338"
                        z3="-0.406644"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.763769"
                        y3="-0.49517"
                        z3="0.727053"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.798022"
                        y3="1.270128"
                        z3="-0.712067"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.675454"
                        y3="-0.307664"
                        z3="1.883396"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.940688"
                        y3="1.218037"
                        z3="0.304108"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.426528"
                        y3="1.016618"
                        z3="1.729892"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.718513"
                        y3="-0.263665"
                        z3="-1.301786"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.642408"
                        y3="-1.468945"
                        z3="0.64003"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.935824"
                        y3="1.644335"
                        z3="0.09464"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.362006"
                        y3="-0.487797"
                        z3="-0.883935"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.167225"
                        y3="0.341875"
                        z3="2.573429"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.442938"
                        y3="-1.219825"
                        z3="1.801712"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.7283"
                        y3="0.270028"
                        z3="0.906164"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.661814"
                        y3="-0.863861"
                        z3="1.889291"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.995896"
                        y3="-1.911398"
                        z3="2.343293"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.791903"
                        y3="-0.355712"
                        z3="3.136391"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.364115"
                        y3="1.456695"
                        z3="1.477527"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.201344"
                        y3="-2.913385"
                        z3="-0.665655"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.192196"
                        y3="-1.897825"
                        z3="-2.124922"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.519508"
                        y3="2.644086"
                        z3="0.821111"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.05499"
                        y3="3.954334"
                        z3="-0.266124"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.902269"
                        y3="2.564516"
                        z3="-0.905503"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.737509"
                        y3="3.378155"
                        z3="-2.156706"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.635665"
                        y3="1.866586"
                        z3="-2.014183"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.958941"
                        y3="1.858296"
                        z3="-2.553703"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.298116"
                        y3="2.244007"
                        z3="-0.682162"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.171705"
                        y3="1.161994"
                        z3="-1.732712"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.376054"
                        y3="-1.147503"
                        z3="1.933137"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.112625"
                        y3="-0.337247"
                        z3="2.818986"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.529626"
                        y3="2.134342"
                        z3="0.243265"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.616046"
                        y3="0.397791"
                        z3="0.044403"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.256077"
                        y3="1.055478"
                        z3="2.437276"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.756477"
                        y3="1.84097"
                        z3="1.991113"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
               </bondArray>
               <formula concise="C19H25NO4">
                  <atomArray count="19 25 1 4" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2075999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,9,10,21,22,19,20,11,14,13,17,18,7,8,23,24,12,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)(21,22)/CRV:9.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:49nOO1O1O1NCCCCCC3C3C3CCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s1s2s8;s11;s1s5;s13;s13;;s17;s17;s18;s19;s20s21;s3s5s17;s4s5s18;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s22;s22;/rC:1.1824,-1.0987,-.4824;2.6811,-2.1427,-1.759;-1.4259,.1488,-2.39;-1.2667,-2.2459,1.4725;-1.0861,-1.305,-.6273;3.6325,-.2245,1.1738;3.1629,.9186,.3382;3.439,-.4293,-.3184;5.0718,-.2072,1.6348;2.7089,-.8716,2.1776;1.8166,1.5267,.4929;2.4219,-1.3116,-.9287;1.1645,2.197,-.4563;.1431,-1.8898,-1.0366;-.1463,2.8684,-.1782;1.6622,2.3285,-1.8619;-2.8105,.2043,-.4066;-2.7638,-.4952,.7271;-3.798,1.2701,-.7121;-3.6755,-.3077,1.8834;-4.9407,1.218,.3041;-4.4265,1.0166,1.7299;-1.7185,-.2637,-1.3018;-1.6424,-1.4689,.64;3.9358,1.6443,.0946;4.362,-.4878,-.8839;5.1672,.3419,2.5734;5.4429,-1.2198,1.8017;5.7283,.27,.9062;1.6618,-.8639,1.8893;2.9959,-1.9114,2.3433;2.7919,-.3557,3.1364;1.3641,1.4567,1.4775;.2013,-2.9134,-.6657;.1922,-1.8978,-2.1249;-.5195,2.6441,.8211;-.055,3.9543,-.2661;-.9023,2.5645,-.9055;1.7375,3.3782,-2.1567;2.6357,1.8666,-2.0142;.9589,1.8583,-2.5537;-3.2981,2.244,-.6822;-4.1717,1.162,-1.7327;-4.3761,-1.1475,1.9331;-3.1126,-.3372,2.819;-5.5296,2.1343,.2433;-5.616,.3978,.0444;-5.2561,1.0555,2.4373;-3.7565,1.841,1.9911;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1451</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">inp</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">178</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1094</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2218.0553068223 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.298e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.269 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">0.214 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.494 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="1.1823602"
                                 y3="-1.09869698"
                                 z3="-0.48239351">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.68110334"
                                 y3="-2.14272602"
                                 z3="-1.75902222">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.42591299"
                                 y3="0.14880031"
                                 z3="-2.39004261">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.26672189"
                                 y3="-2.24585482"
                                 z3="1.47251424">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.08610643"
                                 y3="-1.3050203"
                                 z3="-0.62725993">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.6324612"
                                 y3="-0.22452469"
                                 z3="1.17376785">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.16286953"
                                 y3="0.91863824"
                                 z3="0.33817364">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.43898181"
                                 y3="-0.42934415"
                                 z3="-0.31842652">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.07183665"
                                 y3="-0.20723169"
                                 z3="1.6347792">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.70891445"
                                 y3="-0.87158208"
                                 z3="2.17762244">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.81655363"
                                 y3="1.52665842"
                                 z3="0.49289342">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.42191792"
                                 y3="-1.31160407"
                                 z3="-0.92867455">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.16446562"
                                 y3="2.19703538"
                                 z3="-0.45626795">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.14309202"
                                 y3="-1.88979523"
                                 z3="-1.03659379">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.14630681"
                                 y3="2.86841078"
                                 z3="-0.17820637">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.66223536"
                                 y3="2.32848082"
                                 z3="-1.86187254">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.81048217"
                                 y3="0.20433803"
                                 z3="-0.40664445">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.76376882"
                                 y3="-0.49516999"
                                 z3="0.72705271">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.79802223"
                                 y3="1.2701282"
                                 z3="-0.7120672">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.67545448"
                                 y3="-0.30766427"
                                 z3="1.88339573">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.94068751"
                                 y3="1.21803742"
                                 z3="0.30410831">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.42652826"
                                 y3="1.01661786"
                                 z3="1.7298922">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.71851266"
                                 y3="-0.26366474"
                                 z3="-1.30178623">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.64240755"
                                 y3="-1.46894454"
                                 z3="0.64003042">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.93582429"
                                 y3="1.64433519"
                                 z3="0.09464005">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.36200559"
                                 y3="-0.48779667"
                                 z3="-0.88393547">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.16722469"
                                 y3="0.34187539"
                                 z3="2.57342861">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.4429383"
                                 y3="-1.21982519"
                                 z3="1.8017119">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.72830041"
                                 y3="0.27002781"
                                 z3="0.90616371">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.66181432"
                                 y3="-0.86386113"
                                 z3="1.88929081">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.99589568"
                                 y3="-1.91139838"
                                 z3="2.34329295">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.79190315"
                                 y3="-0.35571236"
                                 z3="3.13639108">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.36411451"
                                 y3="1.45669489"
                                 z3="1.47752657">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.20134389"
                                 y3="-2.91338533"
                                 z3="-0.6656548">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.19219558"
                                 y3="-1.89782475"
                                 z3="-2.1249216">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.51950758"
                                 y3="2.64408582"
                                 z3="0.8211108">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.05499001"
                                 y3="3.95433399"
                                 z3="-0.26612403">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.90226853"
                                 y3="2.56451553"
                                 z3="-0.90550261">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.73750865"
                                 y3="3.37815487"
                                 z3="-2.15670568">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.63566549"
                                 y3="1.86658596"
                                 z3="-2.01418311">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.95894058"
                                 y3="1.85829626"
                                 z3="-2.55370284">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.2981164"
                                 y3="2.24400693"
                                 z3="-0.68216214">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.17170483"
                                 y3="1.16199445"
                                 z3="-1.73271227">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.37605386"
                                 y3="-1.14750348"
                                 z3="1.93313717">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.1126248"
                                 y3="-0.33724682"
                                 z3="2.81898581">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.52962598"
                                 y3="2.13434165"
                                 z3="0.24326539">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.6160455"
                                 y3="0.39779068"
                                 z3="0.04440327">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.25607731"
                                 y3="1.05547757"
                                 z3="2.43727615">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.75647695"
                                 y3="1.84097049"
                                 z3="1.99111269">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                        </bondArray>
                        <formula concise="C19H25NO4">
                           <atomArray count="19 25 1 4" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2075999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,9,10,21,22,19,20,11,14,13,17,18,7,8,23,24,12,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)(21,22)/CRV:9.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:49nOO1O1O1NCCCCCC3C3C3CCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s1s2s8;s11;s1s5;s13;s13;;s17;s17;s18;s19;s20s21;s3s5s17;s4s5s18;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s22;s22;/rC:1.1824,-1.0987,-.4824;2.6811,-2.1427,-1.759;-1.4259,.1488,-2.39;-1.2667,-2.2459,1.4725;-1.0861,-1.305,-.6273;3.6325,-.2245,1.1738;3.1629,.9186,.3382;3.439,-.4293,-.3184;5.0718,-.2072,1.6348;2.7089,-.8716,2.1776;1.8166,1.5267,.4929;2.4219,-1.3116,-.9287;1.1645,2.197,-.4563;.1431,-1.8898,-1.0366;-.1463,2.8684,-.1782;1.6622,2.3285,-1.8619;-2.8105,.2043,-.4066;-2.7638,-.4952,.7271;-3.798,1.2701,-.7121;-3.6755,-.3077,1.8834;-4.9407,1.218,.3041;-4.4265,1.0166,1.7299;-1.7185,-.2637,-1.3018;-1.6424,-1.4689,.64;3.9358,1.6443,.0946;4.362,-.4878,-.8839;5.1672,.3419,2.5734;5.4429,-1.2198,1.8017;5.7283,.27,.9062;1.6618,-.8639,1.8893;2.9959,-1.9114,2.3433;2.7919,-.3557,3.1364;1.3641,1.4567,1.4775;.2013,-2.9134,-.6657;.1922,-1.8978,-2.1249;-.5195,2.6441,.8211;-.055,3.9543,-.2661;-.9023,2.5645,-.9055;1.7375,3.3782,-2.1567;2.6357,1.8666,-2.0142;.9589,1.8583,-2.5537;-3.2981,2.244,-.6822;-4.1717,1.162,-1.7327;-4.3761,-1.1475,1.9331;-3.1126,-.3372,2.819;-5.5296,2.1343,.2433;-5.616,.3978,.0444;-5.2561,1.0555,2.4373;-3.7565,1.841,1.9911;</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="1.18236"
                        y3="-1.098697"
                        z3="-0.482394"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.681103"
                        y3="-2.142726"
                        z3="-1.759022"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.425913"
                        y3="0.1488"
                        z3="-2.390043"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.266722"
                        y3="-2.245855"
                        z3="1.472514"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.086106"
                        y3="-1.30502"
                        z3="-0.62726"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.632461"
                        y3="-0.224525"
                        z3="1.173768"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.16287"
                        y3="0.918638"
                        z3="0.338174"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.438982"
                        y3="-0.429344"
                        z3="-0.318427"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.071837"
                        y3="-0.207232"
                        z3="1.634779"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.708914"
                        y3="-0.871582"
                        z3="2.177622"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.816554"
                        y3="1.526658"
                        z3="0.492893"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.421918"
                        y3="-1.311604"
                        z3="-0.928675"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.164466"
                        y3="2.197035"
                        z3="-0.456268"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.143092"
                        y3="-1.889795"
                        z3="-1.036594"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.146307"
                        y3="2.868411"
                        z3="-0.178206"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.662235"
                        y3="2.328481"
                        z3="-1.861873"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.810482"
                        y3="0.204338"
                        z3="-0.406644"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.763769"
                        y3="-0.49517"
                        z3="0.727053"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.798022"
                        y3="1.270128"
                        z3="-0.712067"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.675454"
                        y3="-0.307664"
                        z3="1.883396"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.940688"
                        y3="1.218037"
                        z3="0.304108"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.426528"
                        y3="1.016618"
                        z3="1.729892"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.718513"
                        y3="-0.263665"
                        z3="-1.301786"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.642408"
                        y3="-1.468945"
                        z3="0.64003"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.935824"
                        y3="1.644335"
                        z3="0.09464"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.362006"
                        y3="-0.487797"
                        z3="-0.883935"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.167225"
                        y3="0.341875"
                        z3="2.573429"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.442938"
                        y3="-1.219825"
                        z3="1.801712"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.7283"
                        y3="0.270028"
                        z3="0.906164"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.661814"
                        y3="-0.863861"
                        z3="1.889291"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.995896"
                        y3="-1.911398"
                        z3="2.343293"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.791903"
                        y3="-0.355712"
                        z3="3.136391"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.364115"
                        y3="1.456695"
                        z3="1.477527"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.201344"
                        y3="-2.913385"
                        z3="-0.665655"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.192196"
                        y3="-1.897825"
                        z3="-2.124922"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.519508"
                        y3="2.644086"
                        z3="0.821111"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.05499"
                        y3="3.954334"
                        z3="-0.266124"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.902269"
                        y3="2.564516"
                        z3="-0.905503"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.737509"
                        y3="3.378155"
                        z3="-2.156706"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.635665"
                        y3="1.866586"
                        z3="-2.014183"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.958941"
                        y3="1.858296"
                        z3="-2.553703"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.298116"
                        y3="2.244007"
                        z3="-0.682162"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.171705"
                        y3="1.161994"
                        z3="-1.732712"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.376054"
                        y3="-1.147503"
                        z3="1.933137"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.112625"
                        y3="-0.337247"
                        z3="2.818986"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.529626"
                        y3="2.134342"
                        z3="0.243265"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.616046"
                        y3="0.397791"
                        z3="0.044403"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.256077"
                        y3="1.055478"
                        z3="2.437276"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.756477"
                        y3="1.84097"
                        z3="1.991113"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
               </bondArray>
               <formula concise="C19H25NO4">
                  <atomArray count="19 25 1 4" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2075999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,9,10,21,22,19,20,11,14,13,17,18,7,8,23,24,12,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)(21,22)/CRV:9.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:49nOO1O1O1NCCCCCC3C3C3CCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s1s2s8;s11;s1s5;s13;s13;;s17;s17;s18;s19;s20s21;s3s5s17;s4s5s18;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s22;s22;/rC:1.1824,-1.0987,-.4824;2.6811,-2.1427,-1.759;-1.4259,.1488,-2.39;-1.2667,-2.2459,1.4725;-1.0861,-1.305,-.6273;3.6325,-.2245,1.1738;3.1629,.9186,.3382;3.439,-.4293,-.3184;5.0718,-.2072,1.6348;2.7089,-.8716,2.1776;1.8166,1.5267,.4929;2.4219,-1.3116,-.9287;1.1645,2.197,-.4563;.1431,-1.8898,-1.0366;-.1463,2.8684,-.1782;1.6622,2.3285,-1.8619;-2.8105,.2043,-.4066;-2.7638,-.4952,.7271;-3.798,1.2701,-.7121;-3.6755,-.3077,1.8834;-4.9407,1.218,.3041;-4.4265,1.0166,1.7299;-1.7185,-.2637,-1.3018;-1.6424,-1.4689,.64;3.9358,1.6443,.0946;4.362,-.4878,-.8839;5.1672,.3419,2.5734;5.4429,-1.2198,1.8017;5.7283,.27,.9062;1.6618,-.8639,1.8893;2.9959,-1.9114,2.3433;2.7919,-.3557,3.1364;1.3641,1.4567,1.4775;.2013,-2.9134,-.6657;.1922,-1.8978,-2.1249;-.5195,2.6441,.8211;-.055,3.9543,-.2661;-.9023,2.5645,-.9055;1.7375,3.3782,-2.1567;2.6357,1.8666,-2.0142;.9589,1.8583,-2.5537;-3.2981,2.244,-.6822;-4.1717,1.162,-1.7327;-4.3761,-1.1475,1.9331;-3.1126,-.3372,2.819;-5.5296,2.1343,.2433;-5.616,.3978,.0444;-5.2561,1.0555,2.4373;-3.7565,1.841,1.9911;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1094.84914454</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2218.05530682</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3312.90445136</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5897.72034204</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2584.81589068</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2184.95045784</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1090.10131330</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00435540</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">88.999943754420</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">88.999943754420</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">177.999887508840</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-105.973637968740</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1094">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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1094">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="1094"
                            units="nonsi:electronvolt">-524.6180 -523.5004 -523.4855 -522.6864 -393.9151 -283.2695 -283.2490 -283.1121 -282.4029 -280.7283 -280.7043 -280.3715 -280.2858 -280.2837 -280.0740 -280.0685 -280.0509 -280.0438 -279.7541 -279.4461 -279.4227 -279.3260 -279.3063 -279.2395 -33.7081 -32.8297 -32.3129 -30.9507 -29.7073 -27.4459 -27.1216 -25.2531 -25.2105 -24.3234 -23.5075 -23.0432 -22.2190 -21.9801 -21.8975 -21.3932 -21.0988 -20.3422 -20.0205 -19.0051 -18.5282 -18.3067 -18.1223 -17.2026 -16.6807 -16.4553 -16.2628 -16.0708 -15.9618 -15.7381 -15.5990 -15.3719 -15.1429 -15.0807 -15.0063 -14.7367 -14.6643 -14.5110 -14.3497 -14.1340 -13.9649 -13.8907 -13.8695 -13.6142 -13.6014 -13.1827 -13.0500 -13.0294 -12.9302 -12.5699 -12.4048 -12.1176 -12.0675 -12.0455 -12.0103 -11.5486 -11.0958 -11.0349 -10.8625 -10.6246 -10.4136 -10.1356 -10.0365 -9.6359 -8.6403 -0.4694 2.1037 2.4491 2.7662 3.0008 3.1380 3.4586 3.4925 3.6133 3.8233 3.9768 4.1801 4.2514 4.3865 4.5431 4.7284 4.8245 4.9050 4.9608 5.0453 5.1429 5.2379 5.3997 5.5128 5.5300 5.5747 5.7878 5.9381 6.1043 6.1875 6.3144 6.4223 6.4241 6.5065 6.6073 6.7985 6.8881 6.9487 7.0159 7.1338 7.2077 7.2605 7.3942 7.5173 7.6032 7.7226 7.8450 8.0539 8.1132 8.2309 8.2370 8.4596 8.7951 8.9764 9.0652 9.2143 9.2985 9.4563 9.6594 9.7258 9.8417 9.9587 10.0734 10.1565 10.2947 10.3604 10.6008 10.6475 10.7688 10.9986 11.0434 11.0827 11.3769 11.4017 11.5763 11.8184 11.8933 12.0317 12.1579 12.2113 12.3517 12.3864 12.5933 12.6969 12.7558 12.8754 12.9164 13.0566 13.1139 13.3209 13.3772 13.4759 13.5613 13.6313 13.6939 13.7492 13.8433 13.8922 14.0087 14.0249 14.1170 14.2044 14.3438 14.4266 14.5464 14.5636 14.7275 14.8408 14.8925 14.9504 15.0497 15.0759 15.1171 15.2396 15.2773 15.3547 15.4038 15.5907 15.6739 15.7611 15.7968 16.0448 16.1770 16.1909 16.3256 16.5118 16.6226 16.7110 16.8359 16.9089 17.0054 17.2078 17.2388 17.4114 17.5693 17.7179 17.8107 18.0705 18.2224 18.3492 18.5176 18.5478 18.6866 18.8086 18.9438 19.1799 19.2350 19.4355 19.8157 19.8945 19.9787 20.0905 20.3504 20.5115 20.6967 20.7041 20.8371 21.0536 21.2144 21.4836 21.5940 21.7035 21.9405 21.9956 22.1099 22.3436 22.4321 22.5279 22.6756 22.9283 23.1621 23.4622 23.5489 23.7191 23.7813 24.0792 24.2099 24.2375 24.4081 24.4651 24.6478 24.7758 24.9414 25.1573 25.2327 25.4074 25.6677 25.6773 25.8004 26.1345 26.2220 26.4308 26.6847 26.9482 26.9834 27.2522 27.5432 27.5877 27.8060 28.0716 28.1501 28.4524 28.5850 28.6232 28.7194 28.8206 28.9247 29.0680 29.1208 29.2542 29.4050 29.5829 29.6468 29.7761 29.7943 30.0184 30.0830 30.2043 30.2391 30.2981 30.4415 30.6607 30.6890 30.8481 30.9981 31.0556 31.1500 31.2203 31.5001 31.6728 31.7376 31.9770 32.0342 32.2419 32.4053 32.6650 32.7238 32.7938 32.8389 32.9289 33.0454 33.2363 33.3821 33.4215 33.4961 33.5575 33.6162 33.8388 34.0372 34.1765 34.3538 34.4617 34.5338 34.6417 35.0049 35.2332 35.4556 35.6222 35.6820 35.8896 35.9342 36.1099 36.2975 36.3599 36.5614 36.6148 36.8301 36.9108 36.9705 37.1970 37.2908 37.6044 37.7445 37.9296 38.0152 38.2759 38.3487 38.3885 38.5364 38.6779 38.9888 39.1080 39.3853 39.4328 39.6045 39.6832 40.0017 40.0550 40.3296 40.4653 40.7126 40.7660 40.8627 40.9992 41.1346 41.2115 41.4171 41.5103 41.6610 41.8132 41.8339 41.9821 42.0656 42.2075 42.3243 42.4115 42.5432 42.5894 42.8023 42.9492 43.0815 43.1885 43.2580 43.4395 43.6468 43.6940 43.7479 43.7993 44.0304 44.2042 44.3216 44.4559 44.5854 44.5942 44.8678 45.0635 45.2171 45.3185 45.6440 45.8701 46.0376 46.1434 46.2415 46.2533 46.4012 46.7116 46.7928 46.9654 47.0558 47.1762 47.2292 47.5331 47.5664 47.8379 48.0405 48.1399 48.1653 48.3710 48.5945 48.6309 48.8786 49.0059 49.3155 49.4882 49.8328 49.8434 50.2026 50.5247 50.6949 50.7853 51.0199 51.3597 51.5760 51.7511 52.0284 52.3036 52.3936 52.8465 53.1129 53.3175 53.5645 53.7024 54.1460 54.3908 54.4980 55.1961 55.3109 55.6950 56.0021 56.3077 56.4625 56.7319 56.8218 56.9999 57.1740 57.3699 57.8626 58.0937 58.3617 58.9536 59.0477 59.3378 59.5427 59.7585 59.8784 60.0953 60.3086 60.6616 60.8036 60.9056 61.4280 61.9543 62.1337 62.1565 62.4310 62.6311 62.8358 62.9588 63.2463 63.4533 63.4964 63.7602 64.1141 64.3136 64.4643 64.8005 65.2440 65.3304 65.8383 65.9867 66.1476 66.3083 66.7729 67.3392 67.5630 67.6313 67.9322 68.0547 68.3091 68.3850 68.7979 69.0259 69.5296 70.0515 70.2005 70.5407 70.5909 70.9480 71.1329 71.2560 71.4399 71.6564 71.7236 72.1456 72.2487 72.5840 72.8663 72.8759 72.9517 73.0427 73.2513 73.5946 73.9260 74.2061 74.3929 74.4010 74.6779 74.7155 74.9569 75.0827 75.4322 75.5202 75.5832 75.7465 76.1441 76.1627 76.6187 76.6707 77.0117 77.0452 77.2206 77.4374 77.5628 77.6738 77.8201 78.0600 78.2446 78.3748 78.6688 78.8350 78.9441 79.0178 79.1424 79.2776 79.3513 79.6740 79.8261 79.8983 80.1227 80.3034 80.4708 80.5135 80.6220 80.6739 81.0333 81.0718 81.3088 81.4026 81.6693 81.7340 81.8325 81.9299 81.9894 82.2615 82.4855 82.6786 82.9123 82.9967 83.2180 83.4504 83.6377 83.7460 83.8601 83.9746 84.0975 84.2504 84.2714 84.3455 84.5406 84.5500 84.8225 84.9463 85.1487 85.2088 85.3188 85.5354 85.7377 85.9032 85.9640 86.0660 86.2369 86.2788 86.4279 86.5922 86.6901 86.7864 86.8145 87.0299 87.1851 87.3049 87.4312 87.5851 87.6988 87.9343 88.0968 88.1807 88.3174 88.4338 88.5343 88.5918 88.7723 88.8778 89.0453 89.2102 89.2774 89.4130 89.5802 89.8116 89.8290 89.9812 90.0252 90.2559 90.3792 90.4728 90.5833 90.6167 90.7925 90.8664 91.0151 91.4217 91.7557 91.8306 91.8892 91.9866 92.1520 92.4429 92.6200 92.8391 92.9360 92.9901 93.1941 93.3072 93.3672 93.6017 93.7057 93.8172 94.1065 94.1261 94.2330 94.3253 94.4443 94.5722 94.6627 94.8356 94.9891 95.0109 95.2313 95.5443 95.5925 95.7433 95.7562 95.8927 96.0676 96.1568 96.3624 96.5743 96.7202 96.9116 97.0083 97.1911 97.3264 97.3665 97.5657 97.8783 98.0067 98.0357 98.2839 98.3726 98.3842 98.6271 98.7433 98.9749 99.1312 99.2448 99.3961 99.6433 99.7205 99.8931 99.9856 100.0276 100.2239 100.2841 100.4661 100.5209 100.7736 101.0282 101.2063 101.5014 101.6182 101.6877 101.9848 102.0228 102.1441 102.2715 102.4503 102.7541 102.8835 103.0356 103.1931 103.2842 103.4600 103.4928 103.6132 103.6832 103.9589 104.0921 104.2123 104.4564 104.7195 104.8626 105.0732 105.0815 105.1839 105.3016 105.5267 105.9745 106.0951 106.2663 106.5912 106.9465 106.9737 107.2390 107.2883 107.5121 107.5626 107.8455 107.9746 108.1233 108.4906 108.5596 108.7913 108.9653 109.0953 109.1670 109.3433 109.6347 109.7945 109.9992 110.1853 110.3086 110.4248 110.4822 110.5532 110.6968 110.8916 111.1429 111.2169 111.3120 111.3906 111.6077 111.7750 111.9139 112.0882 112.2459 112.5503 112.6971 112.8361 113.1248 113.1792 113.3642 113.5102 113.6263 113.7249 113.9562 114.0412 114.3407 114.3848 114.5438 114.7621 114.8552 114.9106 115.0103 115.1489 115.2585 115.3235 115.5473 115.7884 115.9175 116.1701 116.2608 116.3527 116.4477 116.5723 116.6612 116.7356 116.9586 117.2695 117.3574 117.5241 117.5547 117.6855 117.8187 117.9502 118.2095 118.2428 118.2970 118.4574 118.6057 118.7315 118.9856 119.3059 119.3604 119.5610 119.6564 120.0085 120.1853 120.2276 120.5309 120.7316 120.7999 121.1117 121.2660 121.3125 121.7461 121.9983 122.1758 122.3657 122.6715 122.7946 123.0362 123.2482 123.4195 123.7053 123.9170 124.0096 124.2504 124.3717 124.6760 124.9169 125.1258 125.6049 125.7793 125.7826 126.0307 126.4580 126.6350 126.8972 127.1888 127.4527 127.5879 127.7054 127.8543 128.1670 128.3648 128.7594 128.8985 129.1279 129.2882 129.5047 129.5259 129.7465 129.9143 130.1211 130.3206 130.6195 130.8729 130.9815 131.0930 131.4114 131.6407 131.7463 131.9116 132.0559 132.4481 132.5016 133.2868 133.3754 133.4897 133.7339 133.8888 134.0880 134.2992 134.4063 134.6301 134.9878 135.2802 135.4989 135.7311 135.9839 136.2342 136.6640 136.8603 137.2422 137.3286 137.5824 137.8441 138.5186 138.6594 138.7815 138.8942 139.2021 139.3247 139.6383 140.0120 140.2157 140.5236 140.6909 141.3736 141.5598 141.6599 141.8211 142.0164 142.2854 142.3198 142.4676 142.6200 143.1223 143.4233 143.4505 143.5794 143.8147 144.3746 144.4748 144.6423 144.8650 144.9862 145.1350 145.2214 145.5387 145.6949 145.9161 145.9491 146.2385 146.4725 146.5972 146.7143 146.8395 147.0019 147.3012 147.6486 148.0018 148.0642 148.2377 148.3845 148.5364 149.0176 149.2815 149.3192 149.6226 149.7773 149.9303 149.9722 150.1521 150.3055 150.3731 150.4622 150.8134 150.9014 151.0298 151.1764 151.3434 151.5801 151.8792 152.1824 152.3529 152.6458 152.6625 152.8843 153.0966 153.4368 153.6872 153.9936 154.2759 154.3211 154.6185 155.0666 155.4174 155.4886 155.5818 155.7606 155.9458 156.7765 157.0307 157.1036 157.4395 157.6177 157.6409 157.8103 158.1998 158.5301 158.8925 159.0865 159.1975 159.3357 159.5932 159.6232 159.9209 160.2249 160.4869 161.1877 161.4561 161.5535 163.0271 163.6975 165.9353 166.1694 166.3438 166.7368 169.2630 171.3322 171.7381 172.2877 173.6677 174.1126 176.2378 176.5656 176.6565 176.9120 177.1622 179.8226 180.7281 181.7623 182.1235 182.3249 187.3766 187.8481 188.2942 188.6585 189.0546 189.6515 192.5497 193.4477 194.0695 195.8488 196.7159 197.1122 197.3339 199.4529 199.6317 207.0928 207.7058 618.2612 623.3848 625.1413 632.7489 635.9223 638.3771 639.3938 640.6159 641.7779 641.9094 643.1621 643.6493 644.6637 645.2995 646.7417 647.7079 649.5296 651.0484 651.6322 902.3360 1198.8620 1200.5246 1201.6061 1211.9244</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="49">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="49">-0.249625 -0.363055 -0.323459 -0.316765 -0.091614 0.128926 -0.036881 -0.142006 -0.246813 -0.274568 -0.178776 0.350604 -0.008945 0.068597 -0.235870 -0.249409 -0.085886 -0.066834 -0.059085 -0.076148 -0.134657 -0.133078 0.213451 0.243311 0.097747 0.088616 0.085768 0.093453 0.071374 0.089288 0.094770 0.087468 0.087328 0.126545 0.126720 0.079499 0.105070 0.067569 0.091043 0.083937 0.102928 0.092227 0.097363 0.092804 0.094062 0.080633 0.077077 0.081074 0.074224</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="49">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="49">8.2496 8.3631 8.3235 8.3168 7.0916 5.8711 6.0369 6.1420 6.2468 6.2746 6.1788 5.6494 6.0089 5.9314 6.2359 6.2494 6.0859 6.0668 6.0591 6.0761 6.1347 6.1331 5.7865 5.7567 0.9023 0.9114 0.9142 0.9065 0.9286 0.9107 0.9052 0.9125 0.9127 0.8735 0.8733 0.9205 0.8949 0.9324 0.9090 0.9161 0.8971 0.9078 0.9026 0.9072 0.9059 0.9194 0.9229 0.9189 0.9258</array>
                     <array dataType="xsd:double" dictRef="o:za" size="49">8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="49">-0.2496 -0.3631 -0.3235 -0.3168 -0.0916 0.1289 -0.0369 -0.1420 -0.2468 -0.2746 -0.1788 0.3506 -0.0089 0.0686 -0.2359 -0.2494 -0.0859 -0.0668 -0.0591 -0.0761 -0.1347 -0.1331 0.2135 0.2433 0.0977 0.0886 0.0858 0.0935 0.0714 0.0893 0.0948 0.0875 0.0873 0.1265 0.1267 0.0795 0.1051 0.0676 0.0910 0.0839 0.1029 0.0922 0.0974 0.0928 0.0941 0.0806 0.0771 0.0811 0.0742</array>
                     <array dataType="xsd:double" dictRef="o:va" size="49">2.0879 2.1433 2.1742 2.1905 3.1085 3.7334 3.8134 3.8666 3.9127 3.9254 3.8573 4.1963 3.7333 3.9224 3.9356 3.9490 3.6069 3.6308 3.9056 3.9273 3.9015 3.8943 4.2358 4.2622 1.0067 1.0278 1.0039 1.0041 1.0087 1.0117 1.0052 0.9998 1.0066 1.0002 1.0086 1.0077 0.9995 1.0078 1.0019 1.0075 1.0055 1.0104 1.0205 1.0070 1.0194 1.0118 1.0093 1.0120 1.0112</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="49">2.0879 2.1433 2.1742 2.1905 3.1085 3.7334 3.8134 3.8666 3.9127 3.9254 3.8573 4.1963 3.7333 3.9224 3.9356 3.9490 3.6069 3.6308 3.9056 3.9273 3.9015 3.8943 4.2358 4.2622 1.0067 1.0278 1.0039 1.0041 1.0087 1.0117 1.0052 0.9998 1.0066 1.0002 1.0086 1.0077 0.9995 1.0078 1.0019 1.0075 1.0055 1.0104 1.0205 1.0070 1.0194 1.0118 1.0093 1.0120 1.0112</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="49">0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="51">1.1265 0.9051 1.9943 2.0943 2.1134 0.9671 1.1239 1.1074 0.9409 0.8890 0.9454 0.9325 0.8981 0.9596 1.0130 1.0214 1.0210 0.9941 0.9942 0.9829 0.9948 0.9909 0.9951 1.8410 1.0047 0.9696 0.9617 0.9708 0.9740 0.9984 0.9828 0.9804 0.9863 1.0023 0.9799 1.7057 0.9815 0.9291 0.9898 0.9491 0.9284 0.9830 1.0029 0.9279 0.9857 1.0023 0.9200 1.0091 1.0083 1.0099 1.0073</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="51">0 11 0 13 1 11 2 22 3 23 4 13 4 22 4 23 5 6 5 7 5 8 5 9 6 7 6 10 6 24 7 11 7 25 8 26 8 27 8 28 9 29 9 30 9 31 10 12 10 32 12 14 12 15 13 33 13 34 14 35 14 36 14 37 15 38 15 39 15 40 16 17 16 18 16 22 17 19 17 23 18 20 18 41 18 42 19 21 19 43 19 44 20 21 20 45 20 46 21 47 21 48</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.028279395</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1094.877423933176</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">2.59511 -3.84957 -1.25446 17.41221 -16.20781 1.20440 9.95709 -8.99695 0.96014</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.98648</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">5.04924</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
