<?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="0.402976"
                        y3="-0.505555"
                        z3="0.023482"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.055003"
                        y3="-1.040719"
                        z3="1.419856"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.862085"
                        y3="-2.642825"
                        z3="-1.358054"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.425606"
                        y3="0.723755"
                        z3="1.651253"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.802493"
                        y3="-1.057442"
                        z3="0.319379"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.96014"
                        y3="0.210344"
                        z3="-0.695551"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.486577"
                        y3="1.403624"
                        z3="0.074302"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.474702"
                        y3="0.389908"
                        z3="-0.470641"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.419315"
                        y3="0.459501"
                        z3="-2.114019"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.741759"
                        y3="-0.891865"
                        z3="-0.023276"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.717772"
                        y3="1.581716"
                        z3="1.517765"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.676351"
                        y3="-0.458464"
                        z3="0.436524"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.90824"
                        y3="2.743689"
                        z3="2.14882"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.490613"
                        y3="-1.277877"
                        z3="0.81507"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.135594"
                        y3="2.772698"
                        z3="3.631381"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.912618"
                        y3="4.096589"
                        z3="1.503085"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.674686"
                        y3="-1.074888"
                        z3="-1.018459"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.839228"
                        y3="-0.08794"
                        z3="-0.13786"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.656348"
                        y3="-1.458643"
                        z3="-2.063345"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.023479"
                        y3="0.804216"
                        z3="-0.065975"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.006022"
                        y3="-0.801834"
                        z3="-1.765349"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.849444"
                        y3="0.660668"
                        z3="-1.346323"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.359356"
                        y3="-1.724455"
                        z3="-0.769423"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.644069"
                        y3="-0.031091"
                        z3="0.745972"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.474054"
                        y3="2.324898"
                        z3="-0.496788"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.913455"
                        y3="0.734947"
                        z3="-1.331115"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.304933"
                        y3="-0.438462"
                        z3="-2.723897"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.854665"
                        y3="1.259807"
                        z3="-2.594554"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.473316"
                        y3="0.742565"
                        z3="-2.131168"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.442514"
                        y3="-1.086595"
                        z3="1.000804"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.63278"
                        y3="-1.825062"
                        z3="-0.578351"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.801521"
                        y3="-0.631402"
                        z3="-0.02117"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.729544"
                        y3="0.683871"
                        z3="2.122485"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.447232"
                        y3="-0.972981"
                        z3="1.860393"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.24723"
                        y3="-2.337949"
                        z3="0.738886"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.111853"
                        y3="1.775929"
                        z3="4.069432"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.101274"
                        y3="3.223963"
                        z3="3.873819"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.375193"
                        y3="3.3768"
                        z3="4.133056"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.737408"
                        y3="4.076895"
                        z3="0.430071"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.145474"
                        y3="4.734724"
                        z3="1.948479"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.868376"
                        y3="4.599508"
                        z3="1.670307"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.279901"
                        y3="-1.14652"
                        z3="-3.04302"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.749441"
                        y3="-2.545599"
                        z3="-2.116437"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.621298"
                        y3="0.54312"
                        z3="0.813275"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.709938"
                        y3="1.839147"
                        z3="0.087738"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.653074"
                        y3="-0.874343"
                        z3="-2.640707"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.505144"
                        y3="-1.354791"
                        z3="-0.964353"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.830287"
                        y3="1.117054"
                        z3="-1.205738"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.36152"
                        y3="1.216922"
                        z3="-2.151878"/>
               </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 a14" order="S"/>
                  <bond atomRefs2="a5 a23" 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 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" 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 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a46" 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:.403,-.5056,.0235;2.055,-1.0407,1.4199;-1.8621,-2.6428,-1.3581;-2.4256,.7238,1.6513;-1.8025,-1.0574,.3194;3.9601,.2103,-.6956;3.4866,1.4036,.0743;2.4747,.3899,-.4706;4.4193,.4595,-2.114;4.7418,-.8919,-.0233;3.7178,1.5817,1.5178;1.6764,-.4585,.4365;3.9082,2.7437,2.1488;-.4906,-1.2779,.8151;4.1356,2.7727,3.6314;3.9126,4.0966,1.5031;-3.6747,-1.0749,-1.0185;-3.8392,-.0879,-.1379;-4.6563,-1.4586,-2.0633;-5.0235,.8042,-.066;-6.006,-.8018,-1.7653;-5.8494,.6607,-1.3463;-2.3594,-1.7245,-.7694;-2.6441,-.0311,.746;3.4741,2.3249,-.4968;1.9135,.7349,-1.3311;4.3049,-.4385,-2.7239;3.8547,1.2598,-2.5946;5.4733,.7426,-2.1312;4.4425,-1.0866,1.0008;4.6328,-1.8251,-.5784;5.8015,-.6314,-.0212;3.7295,.6839,2.1225;-.4472,-.973,1.8604;-.2472,-2.3379,.7389;4.1119,1.7759,4.0694;5.1013,3.224,3.8738;3.3752,3.3768,4.1331;3.7374,4.0769,.4301;3.1455,4.7347,1.9485;4.8684,4.5995,1.6703;-4.2799,-1.1465,-3.043;-4.7494,-2.5456,-2.1164;-5.6213,.5431,.8133;-4.7099,1.8391,.0877;-6.6531,-.8743,-2.6407;-6.5051,-1.3548,-.9644;-6.8303,1.1171,-1.2057;-5.3615,1.2169,-2.1519;</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">2045.7377153815 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">1.574e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.337 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">0.215 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.565 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="0.40297628"
                                 y3="-0.50555471"
                                 z3="0.02348167">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.05500267"
                                 y3="-1.04071897"
                                 z3="1.41985554">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.86208457"
                                 y3="-2.64282519"
                                 z3="-1.35805439">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.4256057"
                                 y3="0.72375526"
                                 z3="1.6512527">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.80249264"
                                 y3="-1.05744164"
                                 z3="0.31937865">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.96013972"
                                 y3="0.21034441"
                                 z3="-0.6955513">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.4865766"
                                 y3="1.40362386"
                                 z3="0.07430183">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.47470174"
                                 y3="0.38990822"
                                 z3="-0.47064074">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.41931452"
                                 y3="0.45950133"
                                 z3="-2.1140195">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.74175874"
                                 y3="-0.89186533"
                                 z3="-0.02327641">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.71777184"
                                 y3="1.58171568"
                                 z3="1.51776538">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.67635127"
                                 y3="-0.45846431"
                                 z3="0.43652387">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.90824025"
                                 y3="2.74368941"
                                 z3="2.14881994">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.49061289"
                                 y3="-1.27787736"
                                 z3="0.81507018">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.13559377"
                                 y3="2.77269829"
                                 z3="3.63138074">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.91261776"
                                 y3="4.09658858"
                                 z3="1.50308536">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.67468635"
                                 y3="-1.0748882"
                                 z3="-1.01845916">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.83922793"
                                 y3="-0.08794005"
                                 z3="-0.1378598">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.65634835"
                                 y3="-1.45864257"
                                 z3="-2.06334503">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.02347943"
                                 y3="0.8042156"
                                 z3="-0.06597508">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.00602186"
                                 y3="-0.80183383"
                                 z3="-1.76534923">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.84944427"
                                 y3="0.66066761"
                                 z3="-1.34632253">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.35935564"
                                 y3="-1.72445471"
                                 z3="-0.76942253">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.644069"
                                 y3="-0.03109132"
                                 z3="0.74597225">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.47405417"
                                 y3="2.32489819"
                                 z3="-0.49678777">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.91345498"
                                 y3="0.73494721"
                                 z3="-1.33111498">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.30493295"
                                 y3="-0.43846243"
                                 z3="-2.72389668">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.85466528"
                                 y3="1.25980726"
                                 z3="-2.59455361">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.473316"
                                 y3="0.74256467"
                                 z3="-2.13116767">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.44251366"
                                 y3="-1.08659534"
                                 z3="1.00080369">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.63277978"
                                 y3="-1.82506214"
                                 z3="-0.57835079">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.801521"
                                 y3="-0.63140227"
                                 z3="-0.02117003">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.72954432"
                                 y3="0.68387078"
                                 z3="2.12248483">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.44723187"
                                 y3="-0.97298143"
                                 z3="1.8603926">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.24723038"
                                 y3="-2.33794898"
                                 z3="0.73888633">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.11185331"
                                 y3="1.77592948"
                                 z3="4.06943211">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.10127433"
                                 y3="3.22396338"
                                 z3="3.87381877">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.37519332"
                                 y3="3.37679988"
                                 z3="4.13305595">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.73740751"
                                 y3="4.07689534"
                                 z3="0.43007143">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.14547448"
                                 y3="4.73472392"
                                 z3="1.94847924">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.86837649"
                                 y3="4.59950777"
                                 z3="1.67030722">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.27990108"
                                 y3="-1.14652005"
                                 z3="-3.04301956">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.74944084"
                                 y3="-2.54559875"
                                 z3="-2.1164367">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.6212984"
                                 y3="0.54311973"
                                 z3="0.81327463">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.70993806"
                                 y3="1.83914684"
                                 z3="0.08773785">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.65307418"
                                 y3="-0.87434284"
                                 z3="-2.64070688">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.50514384"
                                 y3="-1.354791"
                                 z3="-0.96435343">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.83028732"
                                 y3="1.11705424"
                                 z3="-1.20573787">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.36151959"
                                 y3="1.21692182"
                                 z3="-2.15187765">
                              <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 a14" order="S"/>
                           <bond atomRefs2="a5 a23" 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 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" 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 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a46" 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:.403,-.5056,.0235;2.055,-1.0407,1.4199;-1.8621,-2.6428,-1.3581;-2.4256,.7238,1.6513;-1.8025,-1.0574,.3194;3.9601,.2103,-.6956;3.4866,1.4036,.0743;2.4747,.3899,-.4706;4.4193,.4595,-2.114;4.7418,-.8919,-.0233;3.7178,1.5817,1.5178;1.6764,-.4585,.4365;3.9082,2.7437,2.1488;-.4906,-1.2779,.8151;4.1356,2.7727,3.6314;3.9126,4.0966,1.5031;-3.6747,-1.0749,-1.0185;-3.8392,-.0879,-.1379;-4.6563,-1.4586,-2.0633;-5.0235,.8042,-.066;-6.006,-.8018,-1.7653;-5.8494,.6607,-1.3463;-2.3594,-1.7245,-.7694;-2.6441,-.0311,.746;3.4741,2.3249,-.4968;1.9135,.7349,-1.3311;4.3049,-.4385,-2.7239;3.8547,1.2598,-2.5946;5.4733,.7426,-2.1312;4.4425,-1.0866,1.0008;4.6328,-1.8251,-.5784;5.8015,-.6314,-.0212;3.7295,.6839,2.1225;-.4472,-.973,1.8604;-.2472,-2.3379,.7389;4.1119,1.7759,4.0694;5.1013,3.224,3.8738;3.3752,3.3768,4.1331;3.7374,4.0769,.4301;3.1455,4.7347,1.9485;4.8684,4.5995,1.6703;-4.2799,-1.1465,-3.043;-4.7494,-2.5456,-2.1164;-5.6213,.5431,.8133;-4.7099,1.8391,.0877;-6.6531,-.8743,-2.6407;-6.5051,-1.3548,-.9644;-6.8303,1.1171,-1.2057;-5.3615,1.2169,-2.1519;</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="0.402976"
                        y3="-0.505555"
                        z3="0.023482"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.055003"
                        y3="-1.040719"
                        z3="1.419856"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.862085"
                        y3="-2.642825"
                        z3="-1.358054"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.425606"
                        y3="0.723755"
                        z3="1.651253"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.802493"
                        y3="-1.057442"
                        z3="0.319379"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.96014"
                        y3="0.210344"
                        z3="-0.695551"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.486577"
                        y3="1.403624"
                        z3="0.074302"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.474702"
                        y3="0.389908"
                        z3="-0.470641"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.419315"
                        y3="0.459501"
                        z3="-2.114019"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.741759"
                        y3="-0.891865"
                        z3="-0.023276"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.717772"
                        y3="1.581716"
                        z3="1.517765"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.676351"
                        y3="-0.458464"
                        z3="0.436524"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.90824"
                        y3="2.743689"
                        z3="2.14882"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.490613"
                        y3="-1.277877"
                        z3="0.81507"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.135594"
                        y3="2.772698"
                        z3="3.631381"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.912618"
                        y3="4.096589"
                        z3="1.503085"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.674686"
                        y3="-1.074888"
                        z3="-1.018459"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.839228"
                        y3="-0.08794"
                        z3="-0.13786"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.656348"
                        y3="-1.458643"
                        z3="-2.063345"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.023479"
                        y3="0.804216"
                        z3="-0.065975"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.006022"
                        y3="-0.801834"
                        z3="-1.765349"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.849444"
                        y3="0.660668"
                        z3="-1.346323"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.359356"
                        y3="-1.724455"
                        z3="-0.769423"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.644069"
                        y3="-0.031091"
                        z3="0.745972"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.474054"
                        y3="2.324898"
                        z3="-0.496788"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.913455"
                        y3="0.734947"
                        z3="-1.331115"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.304933"
                        y3="-0.438462"
                        z3="-2.723897"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.854665"
                        y3="1.259807"
                        z3="-2.594554"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.473316"
                        y3="0.742565"
                        z3="-2.131168"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.442514"
                        y3="-1.086595"
                        z3="1.000804"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.63278"
                        y3="-1.825062"
                        z3="-0.578351"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.801521"
                        y3="-0.631402"
                        z3="-0.02117"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.729544"
                        y3="0.683871"
                        z3="2.122485"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.447232"
                        y3="-0.972981"
                        z3="1.860393"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.24723"
                        y3="-2.337949"
                        z3="0.738886"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.111853"
                        y3="1.775929"
                        z3="4.069432"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.101274"
                        y3="3.223963"
                        z3="3.873819"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.375193"
                        y3="3.3768"
                        z3="4.133056"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.737408"
                        y3="4.076895"
                        z3="0.430071"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.145474"
                        y3="4.734724"
                        z3="1.948479"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.868376"
                        y3="4.599508"
                        z3="1.670307"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.279901"
                        y3="-1.14652"
                        z3="-3.04302"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.749441"
                        y3="-2.545599"
                        z3="-2.116437"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.621298"
                        y3="0.54312"
                        z3="0.813275"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.709938"
                        y3="1.839147"
                        z3="0.087738"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.653074"
                        y3="-0.874343"
                        z3="-2.640707"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.505144"
                        y3="-1.354791"
                        z3="-0.964353"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.830287"
                        y3="1.117054"
                        z3="-1.205738"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.36152"
                        y3="1.216922"
                        z3="-2.151878"/>
               </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 a14" order="S"/>
                  <bond atomRefs2="a5 a23" 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 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" 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 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a46" 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:.403,-.5056,.0235;2.055,-1.0407,1.4199;-1.8621,-2.6428,-1.3581;-2.4256,.7238,1.6513;-1.8025,-1.0574,.3194;3.9601,.2103,-.6956;3.4866,1.4036,.0743;2.4747,.3899,-.4706;4.4193,.4595,-2.114;4.7418,-.8919,-.0233;3.7178,1.5817,1.5178;1.6764,-.4585,.4365;3.9082,2.7437,2.1488;-.4906,-1.2779,.8151;4.1356,2.7727,3.6314;3.9126,4.0966,1.5031;-3.6747,-1.0749,-1.0185;-3.8392,-.0879,-.1379;-4.6563,-1.4586,-2.0633;-5.0235,.8042,-.066;-6.006,-.8018,-1.7653;-5.8494,.6607,-1.3463;-2.3594,-1.7245,-.7694;-2.6441,-.0311,.746;3.4741,2.3249,-.4968;1.9135,.7349,-1.3311;4.3049,-.4385,-2.7239;3.8547,1.2598,-2.5946;5.4733,.7426,-2.1312;4.4425,-1.0866,1.0008;4.6328,-1.8251,-.5784;5.8015,-.6314,-.0212;3.7295,.6839,2.1225;-.4472,-.973,1.8604;-.2472,-2.3379,.7389;4.1119,1.7759,4.0694;5.1013,3.224,3.8738;3.3752,3.3768,4.1331;3.7374,4.0769,.4301;3.1455,4.7347,1.9485;4.8684,4.5995,1.6703;-4.2799,-1.1465,-3.043;-4.7494,-2.5456,-2.1164;-5.6213,.5431,.8133;-4.7099,1.8391,.0877;-6.6531,-.8743,-2.6407;-6.5051,-1.3548,-.9644;-6.8303,1.1171,-1.2057;-5.3615,1.2169,-2.1519;</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">-1094.85409701</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2045.73771538</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3140.59181239</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5553.38788365</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2412.79607125</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2184.94688581</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1090.09278880</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00436780</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">88.999938532533</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">88.999938532533</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">177.999877065065</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-105.972133436981</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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102.6603 102.8257 102.8503 103.1055 103.2555 103.4618 103.5571 103.6559 103.7718 104.0098 104.1587 104.2403 104.4345 104.6690 104.8796 104.9794 105.1393 105.3003 105.4675 105.6548 105.7500 106.0444 106.3927 106.4803 106.6588 106.8813 107.0989 107.4076 107.5913 107.6308 107.8716 108.0525 108.2322 108.2790 108.4983 108.7334 108.8505 109.0417 109.2604 109.3897 109.5078 109.6530 109.8838 109.9333 109.9697 110.1866 110.3301 110.4224 110.5467 110.6028 110.9412 111.1010 111.2648 111.3681 111.5417 111.7288 111.9501 112.0686 112.1168 112.4391 112.6152 112.6753 112.9191 113.0044 113.1720 113.3355 113.4784 113.6774 113.7078 114.0400 114.2144 114.3579 114.4178 114.6448 114.7819 114.8552 114.8821 115.0242 115.0922 115.2028 115.4189 115.5166 115.6563 115.9974 116.0212 116.1511 116.2002 116.4483 116.5599 116.6781 116.7873 116.8954 116.9775 117.1844 117.3669 117.4417 117.5150 117.6357 117.9241 118.0196 118.2424 118.6094 118.7224 118.8554 118.9520 119.0271 119.2883 119.5972 119.6413 119.7854 119.8684 120.2012 120.4916 120.7326 120.8826 121.0739 121.1961 121.8279 121.8475 121.8791 122.0352 122.5853 122.7634 122.9007 123.1701 123.3497 123.5686 123.6555 123.8126 124.0058 124.4116 124.5888 124.9521 125.5445 125.6030 125.6530 125.7562 126.2036 126.3057 126.5607 126.7043 126.9593 127.1740 127.4916 127.5189 127.9293 128.2282 128.3482 128.6207 129.0534 129.0696 129.2609 129.3602 129.5350 129.7397 129.8390 129.9770 130.2854 130.3162 130.6106 130.6479 130.8761 131.0654 131.3332 131.5111 131.7127 132.0777 132.1726 132.4749 133.0383 133.3978 133.5269 133.7818 133.8379 133.9555 134.2511 134.4561 134.4770 134.5834 135.1322 135.2209 135.4088 135.7523 136.3654 136.5468 136.8130 137.3198 137.3963 137.7655 137.8852 138.2974 138.4718 138.6409 138.8973 139.1599 139.1828 139.3741 139.9473 140.1063 140.2222 140.4527 140.7953 141.1630 141.5008 141.9020 142.0922 142.2460 142.4232 142.5224 142.8281 143.3262 143.4845 143.7463 143.9308 144.0352 144.1197 144.4087 144.7004 144.9785 145.0252 145.1727 145.3242 145.5316 145.6098 146.0075 146.1546 146.2456 146.4561 146.4899 146.5381 146.6797 146.9488 147.2494 147.5057 147.8195 148.0385 148.1588 148.3941 148.5854 148.7463 148.9942 149.1380 149.3564 149.5268 149.6568 149.7715 150.0002 150.2119 150.2999 150.5157 150.6926 150.7718 150.8665 150.9186 151.0155 151.2294 151.4900 151.8733 152.1341 152.2026 152.6126 152.9254 153.4902 153.7832 153.8626 153.9388 154.1319 154.2742 154.6226 155.0351 155.3253 155.4498 155.7214 155.8167 156.6706 156.7540 156.8836 157.3167 157.3906 157.4217 157.5638 157.6392 157.7329 158.1078 158.6652 158.9270 159.2345 159.3737 159.4619 159.6888 160.1586 160.2063 160.7386 161.3400 162.0758 162.9943 163.4667 164.7732 165.1761 165.9529 166.7152 168.0685 169.0252 170.8426 171.6183 171.8790 173.0397 173.8810 176.0149 176.7143 176.7770 177.0448 179.0555 179.4354 180.7201 181.9238 182.2197 182.6514 186.3727 187.2914 187.7502 188.3363 188.4267 189.4795 192.5958 192.9267 193.2780 195.7192 196.5422 196.9279 197.0770 199.7026 200.1227 205.7582 207.2224 617.5304 621.5076 625.6094 632.1480 635.8742 637.2749 639.2379 640.2360 640.4383 641.8186 642.6407 643.3488 644.1024 645.1061 646.5352 647.3735 649.4251 649.8464 651.6666 902.5742 1199.2055 1199.8636 1201.0724 1210.3267</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">-0.265107 -0.397321 -0.316606 -0.315938 -0.127473 0.090112 0.031203 -0.075123 -0.238022 -0.255015 -0.207048 0.348319 -0.061383 0.094156 -0.203059 -0.242522 -0.091756 -0.089355 -0.075234 -0.072642 -0.134273 -0.136389 0.265162 0.260290 0.083851 0.078690 0.089693 0.068754 0.088890 0.103072 0.086303 0.085598 0.103017 0.122463 0.122738 0.080900 0.081131 0.083310 0.076695 0.088259 0.086153 0.092975 0.094201 0.092646 0.094699 0.080002 0.075209 0.080191 0.075584</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">8.2651 8.3973 8.3166 8.3159 7.1275 5.9099 5.9688 6.0751 6.2380 6.2550 6.2070 5.6517 6.0614 5.9058 6.2031 6.2425 6.0918 6.0894 6.0752 6.0726 6.1343 6.1364 5.7348 5.7397 0.9161 0.9213 0.9103 0.9312 0.9111 0.8969 0.9137 0.9144 0.8970 0.8775 0.8773 0.9191 0.9189 0.9167 0.9233 0.9117 0.9138 0.9070 0.9058 0.9074 0.9053 0.9200 0.9248 0.9198 0.9244</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">-0.2651 -0.3973 -0.3166 -0.3159 -0.1275 0.0901 0.0312 -0.0751 -0.2380 -0.2550 -0.2070 0.3483 -0.0614 0.0942 -0.2031 -0.2425 -0.0918 -0.0894 -0.0752 -0.0726 -0.1343 -0.1364 0.2652 0.2603 0.0839 0.0787 0.0897 0.0688 0.0889 0.1031 0.0863 0.0856 0.1030 0.1225 0.1227 0.0809 0.0811 0.0833 0.0767 0.0883 0.0862 0.0930 0.0942 0.0926 0.0947 0.0800 0.0752 0.0802 0.0756</array>
                     <array dataType="xsd:double" dictRef="o:va" size="49">2.1188 2.0907 2.1980 2.1985 3.1179 3.7413 3.7909 3.8710 3.9094 3.9168 3.9058 4.1559 3.8325 3.9019 3.9374 3.9458 3.6269 3.6268 3.9276 3.9256 3.8973 3.9004 4.2751 4.2761 1.0096 1.0296 1.0050 1.0084 1.0040 1.0202 1.0024 1.0009 1.0259 1.0067 1.0012 1.0129 0.9974 0.9986 1.0169 0.9992 0.9990 1.0084 1.0190 1.0081 1.0190 1.0118 1.0088 1.0115 1.0087</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="49">2.1188 2.0907 2.1980 2.1985 3.1179 3.7413 3.7909 3.8710 3.9094 3.9168 3.9058 4.1559 3.8325 3.9019 3.9374 3.9458 3.6269 3.6268 3.9276 3.9256 3.8973 3.9004 4.2751 4.2761 1.0096 1.0296 1.0050 1.0084 1.0040 1.0202 1.0024 1.0009 1.0259 1.0067 1.0012 1.0129 0.9974 0.9986 1.0169 0.9992 0.9990 1.0084 1.0190 1.0081 1.0190 1.0118 1.0088 1.0115 1.0087</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">1.1433 0.8915 1.9027 2.1244 2.1248 0.9728 1.1093 1.1106 0.9120 0.8938 0.9413 0.9585 0.8571 0.9945 1.0219 1.0177 1.0402 0.9938 0.9851 0.9947 0.9886 0.9872 0.9889 1.8708 0.9613 0.9634 0.9729 0.9709 0.9713 0.9987 0.9833 0.9850 1.0007 0.9862 0.9865 1.7101 0.9846 0.9508 0.9858 0.9505 0.9282 0.9880 1.0009 0.9289 0.9865 1.0012 0.9220 1.0096 1.0061 1.0095 1.0063</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">-0.021629630</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1094.875726640248</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">16.57406 -17.66868 -1.09463 15.19046 -14.48339 0.70708 -1.95531 1.02453 -0.93079</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.60142</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.07048</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
