<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="49">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="49">1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.400971"
                        y3="-0.401659"
                        z3="0.024342"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.010162"
                        y3="-0.962845"
                        z3="1.460148"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.847205"
                        y3="-2.591973"
                        z3="-1.319678"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.452442"
                        y3="0.950356"
                        z3="1.472141"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.819275"
                        y3="-0.919004"
                        z3="0.271583"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.987459"
                        y3="0.169838"
                        z3="-0.656297"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.575138"
                        y3="1.361295"
                        z3="0.144946"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.51082"
                        y3="0.423505"
                        z3="-0.439653"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.472224"
                        y3="0.435552"
                        z3="-2.063428"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.693347"
                        y3="-1.001664"
                        z3="-0.017874"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.793179"
                        y3="1.480511"
                        z3="1.599092"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.668542"
                        y3="-0.387684"
                        z3="0.459816"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.651975"
                        y3="2.595224"
                        z3="2.320631"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.525957"
                        y3="-1.128571"
                        z3="0.818877"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.901494"
                        y3="2.583969"
                        z3="3.799376"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.221732"
                        y3="3.924818"
                        z3="1.778832"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.659789"
                        y3="-1.00236"
                        z3="-1.107025"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.834739"
                        y3="0.037248"
                        z3="-0.2916"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.616703"
                        y3="-1.434712"
                        z3="-2.155922"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.024041"
                        y3="0.925138"
                        z3="-0.282469"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.646339"
                        y3="-0.327971"
                        z3="-2.395576"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.15271"
                        y3="0.273757"
                        z3="-1.08397"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.355053"
                        y3="-1.643401"
                        z3="-0.791103"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.656634"
                        y3="0.142017"
                        z3="0.610543"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.621428"
                        y3="2.300548"
                        z3="-0.395289"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.973484"
                        y3="0.816657"
                        z3="-1.294812"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.973821"
                        y3="1.294375"
                        z3="-2.515334"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.544765"
                        y3="0.637199"
                        z3="-2.067408"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.292605"
                        y3="-0.427593"
                        z3="-2.706621"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.76148"
                        y3="-0.789046"
                        z3="0.05243"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.330925"
                        y3="-1.248853"
                        z3="0.974201"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.575598"
                        y3="-1.891989"
                        z3="-0.637856"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.089912"
                        y3="0.582521"
                        z3="2.12583"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.512781"
                        y3="-0.777162"
                        z3="1.85047"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.293868"
                        y3="-2.193789"
                        z3="0.799385"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.651756"
                        y3="3.326543"
                        z3="4.081762"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.99059"
                        y3="2.837366"
                        z3="4.347524"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.24117"
                        y3="1.610959"
                        z3="4.15078"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.007372"
                        y3="3.918327"
                        z3="0.712572"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.318341"
                        y3="4.268347"
                        z3="2.288686"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.987446"
                        y3="4.683087"
                        z3="1.961102"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.084052"
                        y3="-1.685061"
                        z3="-3.076091"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.107655"
                        y3="-2.36017"
                        z3="-1.837758"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.335587"
                        y3="1.131379"
                        z3="0.743847"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.753798"
                        y3="1.896158"
                        z3="-0.709893"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.191114"
                        y3="0.460495"
                        z3="-3.001857"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.482367"
                        y3="-0.720354"
                        z3="-2.97628"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.612869"
                        y3="-0.513573"
                        z3="-0.47994"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.935086"
                        y3="1.006948"
                        z3="-1.28475"/>
               </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 a23" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" 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 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a22" 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:.401,-.4017,.0243;2.0102,-.9628,1.4601;-1.8472,-2.592,-1.3197;-2.4524,.9504,1.4721;-1.8193,-.919,.2716;3.9875,.1698,-.6563;3.5751,1.3613,.1449;2.5108,.4235,-.4397;4.4722,.4356,-2.0634;4.6933,-1.0017,-.0179;3.7932,1.4805,1.5991;1.6685,-.3877,.4598;3.652,2.5952,2.3206;-.526,-1.1286,.8189;3.9015,2.584,3.7994;3.2217,3.9248,1.7788;-3.6598,-1.0024,-1.107;-3.8347,.0372,-.2916;-4.6167,-1.4347,-2.1559;-5.024,.9251,-.2825;-5.6463,-.328,-2.3956;-6.1527,.2738,-1.084;-2.3551,-1.6434,-.7911;-2.6566,.142,.6105;3.6214,2.3005,-.3953;1.9735,.8167,-1.2948;3.9738,1.2944,-2.5153;5.5448,.6372,-2.0674;4.2926,-.4276,-2.7066;5.7615,-.789,.0524;4.3309,-1.2489,.9742;4.5756,-1.892,-.6379;4.0899,.5825,2.1258;-.5128,-.7772,1.8505;-.2939,-2.1938,.7994;4.6518,3.3265,4.0818;2.9906,2.8374,4.3475;4.2412,1.611,4.1508;3.0074,3.9183,.7126;2.3183,4.2683,2.2887;3.9874,4.6831,1.9611;-4.0841,-1.6851,-3.0761;-5.1077,-2.3602,-1.8378;-5.3356,1.1314,.7438;-4.7538,1.8962,-.7099;-5.1911,.4605,-3.0019;-6.4824,-.7204,-2.9763;-6.6129,-.5136,-.4799;-6.9351,1.0069,-1.2848;</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">2054.0999114840 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">1.573e-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">0.227 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.505 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.40097106"
                                 y3="-0.40165868"
                                 z3="0.02434222">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.01016155"
                                 y3="-0.96284484"
                                 z3="1.46014767">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.84720518"
                                 y3="-2.59197314"
                                 z3="-1.31967794">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.45244199"
                                 y3="0.95035638"
                                 z3="1.47214143">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.81927478"
                                 y3="-0.91900423"
                                 z3="0.27158335">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.98745865"
                                 y3="0.1698384"
                                 z3="-0.65629662">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.57513755"
                                 y3="1.36129496"
                                 z3="0.14494599">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.51081956"
                                 y3="0.42350537"
                                 z3="-0.43965345">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.47222385"
                                 y3="0.43555176"
                                 z3="-2.06342798">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.69334699"
                                 y3="-1.00166378"
                                 z3="-0.01787411">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.79317909"
                                 y3="1.48051094"
                                 z3="1.59909203">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.66854154"
                                 y3="-0.38768397"
                                 z3="0.4598157">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.65197547"
                                 y3="2.5952237"
                                 z3="2.32063119">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.52595727"
                                 y3="-1.12857072"
                                 z3="0.81887721">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.90149369"
                                 y3="2.583969"
                                 z3="3.79937552">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.22173161"
                                 y3="3.92481797"
                                 z3="1.77883164">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.65978882"
                                 y3="-1.00235955"
                                 z3="-1.10702486">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.83473855"
                                 y3="0.0372478"
                                 z3="-0.2916003">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.61670341"
                                 y3="-1.43471212"
                                 z3="-2.15592188">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.02404147"
                                 y3="0.92513764"
                                 z3="-0.28246856">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.64633928"
                                 y3="-0.32797058"
                                 z3="-2.39557614">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.15271037"
                                 y3="0.27375661"
                                 z3="-1.08396962">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.35505306"
                                 y3="-1.64340122"
                                 z3="-0.79110264">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.65663423"
                                 y3="0.14201727"
                                 z3="0.61054308">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.62142825"
                                 y3="2.30054794"
                                 z3="-0.39528881">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.97348424"
                                 y3="0.81665693"
                                 z3="-1.29481151">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.97382077"
                                 y3="1.29437518"
                                 z3="-2.51533385">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.54476451"
                                 y3="0.6371988"
                                 z3="-2.06740789">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.29260489"
                                 y3="-0.42759275"
                                 z3="-2.70662069">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.76148025"
                                 y3="-0.7890458"
                                 z3="0.05242995">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.33092469"
                                 y3="-1.24885316"
                                 z3="0.97420089">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.57559756"
                                 y3="-1.89198858"
                                 z3="-0.63785577">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.0899117"
                                 y3="0.58252103"
                                 z3="2.12582994">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.5127806"
                                 y3="-0.77716211"
                                 z3="1.85046977">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.29386817"
                                 y3="-2.19378905"
                                 z3="0.79938488">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.65175559"
                                 y3="3.32654331"
                                 z3="4.08176238">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.99059035"
                                 y3="2.83736551"
                                 z3="4.34752395">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.24117002"
                                 y3="1.61095927"
                                 z3="4.1507803">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.0073715"
                                 y3="3.91832668"
                                 z3="0.71257188">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.3183406"
                                 y3="4.26834736"
                                 z3="2.28868636">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.98744564"
                                 y3="4.6830869"
                                 z3="1.96110202">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.08405161"
                                 y3="-1.68506102"
                                 z3="-3.07609123">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.10765534"
                                 y3="-2.36017043"
                                 z3="-1.8377579">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.33558703"
                                 y3="1.13137915"
                                 z3="0.74384712">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.75379833"
                                 y3="1.89615788"
                                 z3="-0.7098929">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.19111392"
                                 y3="0.46049502"
                                 z3="-3.00185688">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.48236671"
                                 y3="-0.72035436"
                                 z3="-2.97628007">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.61286948"
                                 y3="-0.51357277"
                                 z3="-0.47994018">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.93508591"
                                 y3="1.00694838"
                                 z3="-1.28475027">
                              <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 a23" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" 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 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a21 a22" 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:.401,-.4017,.0243;2.0102,-.9628,1.4601;-1.8472,-2.592,-1.3197;-2.4524,.9504,1.4721;-1.8193,-.919,.2716;3.9875,.1698,-.6563;3.5751,1.3613,.1449;2.5108,.4235,-.4397;4.4722,.4356,-2.0634;4.6933,-1.0017,-.0179;3.7932,1.4805,1.5991;1.6685,-.3877,.4598;3.652,2.5952,2.3206;-.526,-1.1286,.8189;3.9015,2.584,3.7994;3.2217,3.9248,1.7788;-3.6598,-1.0024,-1.107;-3.8347,.0372,-.2916;-4.6167,-1.4347,-2.1559;-5.024,.9251,-.2825;-5.6463,-.328,-2.3956;-6.1527,.2738,-1.084;-2.3551,-1.6434,-.7911;-2.6566,.142,.6105;3.6214,2.3005,-.3953;1.9735,.8167,-1.2948;3.9738,1.2944,-2.5153;5.5448,.6372,-2.0674;4.2926,-.4276,-2.7066;5.7615,-.789,.0524;4.3309,-1.2489,.9742;4.5756,-1.892,-.6379;4.0899,.5825,2.1258;-.5128,-.7772,1.8505;-.2939,-2.1938,.7994;4.6518,3.3265,4.0818;2.9906,2.8374,4.3475;4.2412,1.611,4.1508;3.0074,3.9183,.7126;2.3183,4.2683,2.2887;3.9874,4.6831,1.9611;-4.0841,-1.6851,-3.0761;-5.1077,-2.3602,-1.8378;-5.3356,1.1314,.7438;-4.7538,1.8962,-.7099;-5.1911,.4605,-3.0019;-6.4824,-.7204,-2.9763;-6.6129,-.5136,-.4799;-6.9351,1.0069,-1.2848;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.400971"
                        y3="-0.401659"
                        z3="0.024342"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.010162"
                        y3="-0.962845"
                        z3="1.460148"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.847205"
                        y3="-2.591973"
                        z3="-1.319678"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.452442"
                        y3="0.950356"
                        z3="1.472141"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.819275"
                        y3="-0.919004"
                        z3="0.271583"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.987459"
                        y3="0.169838"
                        z3="-0.656297"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.575138"
                        y3="1.361295"
                        z3="0.144946"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.51082"
                        y3="0.423505"
                        z3="-0.439653"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.472224"
                        y3="0.435552"
                        z3="-2.063428"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.693347"
                        y3="-1.001664"
                        z3="-0.017874"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.793179"
                        y3="1.480511"
                        z3="1.599092"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.668542"
                        y3="-0.387684"
                        z3="0.459816"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.651975"
                        y3="2.595224"
                        z3="2.320631"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.525957"
                        y3="-1.128571"
                        z3="0.818877"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.901494"
                        y3="2.583969"
                        z3="3.799376"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.221732"
                        y3="3.924818"
                        z3="1.778832"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.659789"
                        y3="-1.00236"
                        z3="-1.107025"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.834739"
                        y3="0.037248"
                        z3="-0.2916"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.616703"
                        y3="-1.434712"
                        z3="-2.155922"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.024041"
                        y3="0.925138"
                        z3="-0.282469"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.646339"
                        y3="-0.327971"
                        z3="-2.395576"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.15271"
                        y3="0.273757"
                        z3="-1.08397"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.355053"
                        y3="-1.643401"
                        z3="-0.791103"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.656634"
                        y3="0.142017"
                        z3="0.610543"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.621428"
                        y3="2.300548"
                        z3="-0.395289"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.973484"
                        y3="0.816657"
                        z3="-1.294812"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.973821"
                        y3="1.294375"
                        z3="-2.515334"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.544765"
                        y3="0.637199"
                        z3="-2.067408"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.292605"
                        y3="-0.427593"
                        z3="-2.706621"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.76148"
                        y3="-0.789046"
                        z3="0.05243"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.330925"
                        y3="-1.248853"
                        z3="0.974201"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.575598"
                        y3="-1.891989"
                        z3="-0.637856"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.089912"
                        y3="0.582521"
                        z3="2.12583"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.512781"
                        y3="-0.777162"
                        z3="1.85047"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.293868"
                        y3="-2.193789"
                        z3="0.799385"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.651756"
                        y3="3.326543"
                        z3="4.081762"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.99059"
                        y3="2.837366"
                        z3="4.347524"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.24117"
                        y3="1.610959"
                        z3="4.15078"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.007372"
                        y3="3.918327"
                        z3="0.712572"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.318341"
                        y3="4.268347"
                        z3="2.288686"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.987446"
                        y3="4.683087"
                        z3="1.961102"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.084052"
                        y3="-1.685061"
                        z3="-3.076091"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.107655"
                        y3="-2.36017"
                        z3="-1.837758"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.335587"
                        y3="1.131379"
                        z3="0.743847"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.753798"
                        y3="1.896158"
                        z3="-0.709893"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.191114"
                        y3="0.460495"
                        z3="-3.001857"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.482367"
                        y3="-0.720354"
                        z3="-2.97628"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.612869"
                        y3="-0.513573"
                        z3="-0.47994"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.935086"
                        y3="1.006948"
                        z3="-1.28475"/>
               </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 a23" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" 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 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a22" 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:.401,-.4017,.0243;2.0102,-.9628,1.4601;-1.8472,-2.592,-1.3197;-2.4524,.9504,1.4721;-1.8193,-.919,.2716;3.9875,.1698,-.6563;3.5751,1.3613,.1449;2.5108,.4235,-.4397;4.4722,.4356,-2.0634;4.6933,-1.0017,-.0179;3.7932,1.4805,1.5991;1.6685,-.3877,.4598;3.652,2.5952,2.3206;-.526,-1.1286,.8189;3.9015,2.584,3.7994;3.2217,3.9248,1.7788;-3.6598,-1.0024,-1.107;-3.8347,.0372,-.2916;-4.6167,-1.4347,-2.1559;-5.024,.9251,-.2825;-5.6463,-.328,-2.3956;-6.1527,.2738,-1.084;-2.3551,-1.6434,-.7911;-2.6566,.142,.6105;3.6214,2.3005,-.3953;1.9735,.8167,-1.2948;3.9738,1.2944,-2.5153;5.5448,.6372,-2.0674;4.2926,-.4276,-2.7066;5.7615,-.789,.0524;4.3309,-1.2489,.9742;4.5756,-1.892,-.6379;4.0899,.5825,2.1258;-.5128,-.7772,1.8505;-.2939,-2.1938,.7994;4.6518,3.3265,4.0818;2.9906,2.8374,4.3475;4.2412,1.611,4.1508;3.0074,3.9183,.7126;2.3183,4.2683,2.2887;3.9874,4.6831,1.9611;-4.0841,-1.6851,-3.0761;-5.1077,-2.3602,-1.8378;-5.3356,1.1314,.7438;-4.7538,1.8962,-.7099;-5.1911,.4605,-3.0019;-6.4824,-.7204,-2.9763;-6.6129,-.5136,-.4799;-6.9351,1.0069,-1.2848;</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">-1094.85376294</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2054.09991148</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3148.95367442</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5570.16908183</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2421.21540740</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2184.95376725</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1090.10000431</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00436085</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">88.999969695798</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">88.999969695798</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">177.999939391595</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-105.973136935759</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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102.4223 102.5048 102.6801 102.8061 103.0222 103.3636 103.3862 103.6258 103.7297 103.9288 103.9822 104.1004 104.2226 104.3622 104.6431 104.8135 104.8912 105.0854 105.2999 105.4873 105.6473 105.9037 105.9755 106.3226 106.5837 106.7146 106.9540 107.0269 107.3575 107.4059 107.6837 107.8768 107.9659 108.2533 108.4649 108.5275 108.8790 108.9722 109.0610 109.2492 109.4356 109.4838 109.6813 109.7579 109.9376 110.0149 110.0534 110.2294 110.4493 110.6122 110.6757 110.9206 111.2045 111.3177 111.5604 111.7008 111.8386 111.9355 112.0854 112.2679 112.4660 112.6017 112.7314 112.8762 112.9349 113.1564 113.2304 113.4845 113.6674 113.8462 113.9897 114.2511 114.4008 114.4152 114.6012 114.7855 114.8650 114.9259 115.0043 115.0903 115.1776 115.3094 115.4627 115.6295 115.7953 116.0671 116.1361 116.2894 116.4936 116.6247 116.6517 116.9667 117.0627 117.0930 117.2028 117.2140 117.6126 117.6738 117.7782 117.8364 118.1459 118.2667 118.3485 118.7023 118.8744 119.0050 119.1567 119.2581 119.5323 119.6428 119.7914 119.9949 120.2835 120.6355 120.7601 120.8316 121.0909 121.1296 121.5568 121.7742 121.9858 122.0250 122.5679 122.6369 122.8606 123.1874 123.2936 123.4183 123.6737 123.8157 123.9997 124.2220 124.8327 124.9757 125.1871 125.5737 125.6202 125.7196 126.2694 126.5109 126.6258 126.8153 126.9701 127.1202 127.3374 127.6133 127.9125 128.0881 128.1876 128.3643 128.8318 128.9168 129.3556 129.3757 129.5531 129.6270 129.8136 129.8718 130.3133 130.4371 130.7097 130.7398 131.0540 131.2420 131.3200 131.7441 131.8016 132.1089 132.2327 132.3823 133.1280 133.4450 133.5787 133.7753 133.8590 134.0097 134.0864 134.3953 134.5541 134.6809 135.1267 135.2275 135.4932 135.7618 136.3531 136.7650 137.2382 137.2671 137.3735 137.5685 137.8630 138.4413 138.5076 138.5816 138.9594 139.0667 139.2780 139.4778 139.9421 140.0899 140.2086 140.6477 141.0533 141.2290 141.5303 141.8585 141.9761 142.1854 142.3571 142.5511 142.7806 143.3158 143.4288 143.7008 143.8079 144.0201 144.2003 144.3546 144.5374 145.0685 145.1612 145.2876 145.3873 145.4736 145.6237 145.7948 145.9416 146.1133 146.3102 146.4663 146.6209 146.7467 147.0014 147.3778 147.5983 147.7499 147.9517 148.0191 148.4035 148.5847 148.8254 149.0993 149.1555 149.4012 149.5278 149.5636 149.8193 150.0350 150.2221 150.3250 150.4023 150.7335 150.7487 150.8178 150.9354 151.0517 151.1909 151.6262 151.8747 152.1213 152.2032 152.5800 152.8152 153.0987 153.6974 153.8679 153.9283 154.2221 154.2652 154.6264 155.0685 155.3411 155.4903 155.5563 155.8007 156.7157 156.8490 156.9040 157.2382 157.4299 157.4406 157.5809 157.7437 157.7887 158.0679 158.8650 158.9553 159.2214 159.4360 159.4898 159.6422 159.9911 160.1275 160.4850 161.4164 161.6281 162.9967 163.4648 163.8542 165.1998 166.0724 166.7271 168.1530 168.7521 170.7509 171.5916 171.9014 173.0588 173.8819 176.0089 176.7202 176.7891 177.0669 178.9946 179.1868 180.7192 181.9472 182.2159 182.8253 186.4252 187.3214 187.7526 188.3252 188.4504 189.5087 192.5685 192.9192 193.1931 195.6970 196.5624 196.9388 197.0781 199.7242 200.0476 205.7791 207.2865 617.5726 621.6432 625.9139 632.6825 635.9074 636.8197 639.2359 640.2103 640.4475 641.8157 642.6213 643.2614 644.2012 645.0787 646.5617 647.4958 649.4275 650.0333 651.4295 902.6071 1199.2030 1199.8666 1201.3236 1210.3807</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">-0.266322 -0.396231 -0.316567 -0.316978 -0.127484 0.104652 -0.010964 -0.053901 -0.235332 -0.271736 -0.188875 0.340059 -0.037029 0.094503 -0.209197 -0.244655 -0.092031 -0.088507 -0.074000 -0.075164 -0.136996 -0.135348 0.263423 0.263097 0.080514 0.077361 0.068985 0.088800 0.090219 0.090462 0.104792 0.085571 0.095393 0.122447 0.122122 0.079938 0.086144 0.079817 0.077462 0.088360 0.086402 0.094817 0.092844 0.093985 0.093199 0.075841 0.080530 0.075274 0.080305</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">8.2663 8.3962 8.3166 8.3170 7.1275 5.8953 6.0110 6.0539 6.2353 6.2717 6.1889 5.6599 6.0370 5.9055 6.2092 6.2447 6.0920 6.0885 6.0740 6.0752 6.1370 6.1353 5.7366 5.7369 0.9195 0.9226 0.9310 0.9112 0.9098 0.9095 0.8952 0.9144 0.9046 0.8776 0.8779 0.9201 0.9139 0.9202 0.9225 0.9116 0.9136 0.9052 0.9072 0.9060 0.9068 0.9242 0.9195 0.9247 0.9197</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">-0.2663 -0.3962 -0.3166 -0.3170 -0.1275 0.1047 -0.0110 -0.0539 -0.2353 -0.2717 -0.1889 0.3401 -0.0370 0.0945 -0.2092 -0.2447 -0.0920 -0.0885 -0.0740 -0.0752 -0.1370 -0.1353 0.2634 0.2631 0.0805 0.0774 0.0690 0.0888 0.0902 0.0905 0.1048 0.0856 0.0954 0.1224 0.1221 0.0799 0.0861 0.0798 0.0775 0.0884 0.0864 0.0948 0.0928 0.0940 0.0932 0.0758 0.0805 0.0753 0.0803</array>
                     <array dataType="xsd:double" dictRef="o:va" size="49">2.1172 2.0899 2.1984 2.1984 3.1177 3.7707 3.8213 3.8551 3.8993 3.9109 3.9176 4.1582 3.8079 3.9026 3.9400 3.9478 3.6282 3.6209 3.9247 3.9260 3.8988 3.8974 4.2757 4.2763 1.0109 1.0297 1.0079 1.0042 1.0053 0.9991 1.0228 1.0028 1.0217 1.0058 1.0021 0.9976 0.9985 1.0128 1.0133 0.9995 0.9983 1.0191 1.0078 1.0192 1.0083 1.0086 1.0116 1.0088 1.0117</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="49">2.1172 2.0899 2.1984 2.1984 3.1177 3.7707 3.8213 3.8551 3.8993 3.9109 3.9176 4.1582 3.8079 3.9026 3.9400 3.9478 3.6282 3.6209 3.9247 3.9260 3.8988 3.8974 4.2757 4.2763 1.0109 1.0297 1.0079 1.0042 1.0053 0.9991 1.0228 1.0028 1.0217 1.0058 1.0021 0.9976 0.9985 1.0128 1.0133 0.9995 0.9983 1.0191 1.0078 1.0192 1.0083 1.0086 1.0116 1.0088 1.0117</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">1.1420 0.8918 1.8960 2.1242 2.1254 0.9719 1.1102 1.1106 0.9478 0.9073 0.9337 0.9473 0.8346 1.0030 1.0212 1.0184 1.0366 0.9862 0.9934 0.9948 0.9906 0.9913 0.9866 1.8696 0.9641 0.9657 0.9620 0.9712 0.9709 0.9832 0.9859 0.9987 1.0025 0.9839 0.9884 1.7098 0.9852 0.9512 0.9838 0.9500 0.9283 1.0018 0.9866 0.9282 1.0012 0.9877 0.9218 1.0062 1.0096 1.0063 1.0096</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">-0.021795056</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1094.875557996302</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">15.23656 -16.34431 -1.10775 13.68804 -13.02555 0.66248 -1.35616 0.42074 -0.93542</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.59405</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.05176</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
