<?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="45">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O O O O O N N N 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</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="45">1 1 1 1 1 1 2 2 2 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</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.621398"
                        y3="-1.967583"
                        z3="-0.975389"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.7725"
                        y3="1.604064"
                        z3="-0.089406"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.436324"
                        y3="0.477948"
                        z3="-1.987663"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.287705"
                        y3="2.01914"
                        z3="2.10387"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.4904"
                        y3="-0.46509"
                        z3="-2.745835"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.008786"
                        y3="1.177117"
                        z3="1.331025"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.431203"
                        y3="0.954499"
                        z3="2.0715"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.532503"
                        y3="-1.248918"
                        z3="-1.852239"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.788248"
                        y3="-0.419869"
                        z3="0.232353"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.323689"
                        y3="-0.639034"
                        z3="0.791632"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.203059"
                        y3="-0.678165"
                        z3="-0.046621"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.454405"
                        y3="-1.851365"
                        z3="-0.125587"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.663559"
                        y3="-1.770454"
                        z3="1.527413"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.18846"
                        y3="0.562026"
                        z3="0.882986"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.790226"
                        y3="-2.96881"
                        z3="0.615928"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.903076"
                        y3="-2.924559"
                        z3="1.438784"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.76841"
                        y3="0.511567"
                        z3="-0.826992"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.777498"
                        y3="1.167201"
                        z3="-0.352714"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.692378"
                        y3="-1.16173"
                        z3="-0.845769"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.592229"
                        y3="-0.453068"
                        z3="-1.774126"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.848485"
                        y3="0.380303"
                        z3="0.286724"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.809906"
                        y3="0.413363"
                        z3="-0.710711"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.348521"
                        y3="2.821294"
                        z3="-0.708797"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.480319"
                        y3="2.449206"
                        z3="3.438554"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.267194"
                        y3="-1.285601"
                        z3="-3.88973"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.01919"
                        y3="1.18179"
                        z3="2.356905"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.543441"
                        y3="-1.751386"
                        z3="2.155206"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.187433"
                        y3="-3.864056"
                        z3="0.541494"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.179978"
                        y3="-3.797863"
                        z3="2.013467"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.434687"
                        y3="0.664944"
                        z3="-1.254312"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.5494"
                        y3="2.230393"
                        z3="-0.437651"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.865335"
                        y3="1.074328"
                        z3="-0.328877"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.666849"
                        y3="1.069561"
                        z3="-0.666331"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.982987"
                        y3="3.079188"
                        z3="-1.555998"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.689304"
                        y3="2.750028"
                        z3="-1.034631"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.435172"
                        y3="3.587548"
                        z3="0.055059"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.916935"
                        y3="1.664202"
                        z3="4.059801"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.548007"
                        y3="2.789114"
                        z3="3.894819"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.173582"
                        y3="3.286909"
                        z3="3.391277"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.343662"
                        y3="-1.019137"
                        z3="-4.403326"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.244175"
                        y3="-2.343756"
                        z3="-3.630737"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.10859"
                        y3="-1.099801"
                        z3="-4.551653"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.354001"
                        y3="1.917068"
                        z3="3.083339"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.043278"
                        y3="1.476609"
                        z3="1.973075"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.937963"
                        y3="0.210246"
                        z3="2.843825"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
               </bondArray>
               <formula concise="C17H19N3O6">
                  <atomArray count="17 19 3 6" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">342.19839999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C17H19N3O6/c1-10(20-25-5)11-7-6-8-12(15(11)16(21)24-4)26-17-18-13(22-2)9-14(19-17)23-3/h6-9H,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,25,26,23,24,16,13,15,22,14,10,12,20,21,11,17,19,8,9,7,3,5,6,2,4,1/E:(2,3)(13,14)(18,19)(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.2,21.1/rA:45nOOO1OOON2N2N2C3C3C3C3C3C3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;;;;s10;s1s11;s10;s7s10;s12;s13s15;s2s3s11;s14;s1s8s9;s5s8;s6s9;s20s21;s2;s4;s5;s6;s13;s15;s16;s18;s18;s18;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:.6214,-1.9676,-.9754;-.7725,1.6041,-.0894;-.4363,.4779,-1.9877;-4.2877,2.0191,2.1039;4.4904,-.4651,-2.7458;3.0088,1.1771,1.331;-3.4312,.9545,2.0715;2.5325,-1.2489,-1.8522;1.7882,-.4199,.2324;-2.3237,-.639,.7916;-1.2031,-.6782,-.0466;-.4544,-1.8514,-.1256;-2.6636,-1.7705,1.5274;-3.1885,.562,.883;-.7902,-2.9688,.6159;-1.9031,-2.9246,1.4388;-.7684,.5116,-.827;-3.7775,1.1672,-.3527;1.6924,-1.1617,-.8458;3.5922,-.4531,-1.7741;2.8485,.3803,.2867;3.8099,.4134,-.7107;-.3485,2.8213,-.7088;-4.4803,2.4492,3.4386;4.2672,-1.2856,-3.8897;2.0192,1.1818,2.3569;-3.5434,-1.7514,2.1552;-.1874,-3.8641,.5415;-2.18,-3.7979,2.0135;-3.4347,.6649,-1.2543;-3.5494,2.2304,-.4377;-4.8653,1.0743,-.3289;4.6668,1.0696,-.6663;-.983,3.0792,-1.556;.6893,2.75,-1.0346;-.4352,3.5875,.0551;-4.9169,1.6642,4.0598;-3.548,2.7891,3.8948;-5.1736,3.2869,3.3913;3.3437,-1.0191,-4.4033;4.2442,-2.3438,-3.6307;5.1086,-1.0998,-4.5517;2.354,1.9171,3.0833;1.0433,1.4766,1.9731;1.938,.2102,2.8438;</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">1483</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">190</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1072</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2470.6102801127 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">4.553e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.402 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">0.186 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.593 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="0.62139752"
                                 y3="-1.96758295"
                                 z3="-0.97538858">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.77250022"
                                 y3="1.6040644"
                                 z3="-0.0894064">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.43632365"
                                 y3="0.47794831"
                                 z3="-1.98766349">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.28770535"
                                 y3="2.01913971"
                                 z3="2.10387044">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.49039989"
                                 y3="-0.46509002"
                                 z3="-2.74583456">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.00878552"
                                 y3="1.17711653"
                                 z3="1.33102475">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.43120306"
                                 y3="0.95449921"
                                 z3="2.07149979">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.53250312"
                                 y3="-1.24891807"
                                 z3="-1.85223866">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.78824832"
                                 y3="-0.41986947"
                                 z3="0.23235283">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.32368899"
                                 y3="-0.63903353"
                                 z3="0.79163246">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.20305914"
                                 y3="-0.67816522"
                                 z3="-0.04662136">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.45440491"
                                 y3="-1.85136496"
                                 z3="-0.12558741">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.6635587"
                                 y3="-1.77045397"
                                 z3="1.52741338">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.18846013"
                                 y3="0.56202624"
                                 z3="0.88298579">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.79022609"
                                 y3="-2.96881011"
                                 z3="0.61592794">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.90307633"
                                 y3="-2.92455938"
                                 z3="1.43878388">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.76841039"
                                 y3="0.51156698"
                                 z3="-0.82699201">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.77749784"
                                 y3="1.16720138"
                                 z3="-0.35271443">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.69237829"
                                 y3="-1.1617298"
                                 z3="-0.84576882">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.59222866"
                                 y3="-0.45306824"
                                 z3="-1.77412622">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.84848479"
                                 y3="0.38030262"
                                 z3="0.28672434">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.80990576"
                                 y3="0.41336265"
                                 z3="-0.71071084">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.34852058"
                                 y3="2.8212943"
                                 z3="-0.70879735">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.48031911"
                                 y3="2.44920608"
                                 z3="3.43855439">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.26719429"
                                 y3="-1.28560069"
                                 z3="-3.88972962">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.0191897"
                                 y3="1.1817898"
                                 z3="2.35690472">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.54344088"
                                 y3="-1.75138586"
                                 z3="2.15520551">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.18743278"
                                 y3="-3.8640558"
                                 z3="0.54149358">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.17997751"
                                 y3="-3.79786284"
                                 z3="2.01346742">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.43468691"
                                 y3="0.66494387"
                                 z3="-1.25431184">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.54939952"
                                 y3="2.23039326"
                                 z3="-0.4376509">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.86533463"
                                 y3="1.07432775"
                                 z3="-0.3288771">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.66684942"
                                 y3="1.06956093"
                                 z3="-0.66633084">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.98298748"
                                 y3="3.07918761"
                                 z3="-1.55599788">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.68930444"
                                 y3="2.75002843"
                                 z3="-1.0346315">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.43517193"
                                 y3="3.58754782"
                                 z3="0.05505878">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.9169353"
                                 y3="1.66420204"
                                 z3="4.05980116">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.54800711"
                                 y3="2.78911404"
                                 z3="3.89481934">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.17358217"
                                 y3="3.2869094"
                                 z3="3.39127655">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.34366238"
                                 y3="-1.01913719"
                                 z3="-4.40332599">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.24417501"
                                 y3="-2.34375634"
                                 z3="-3.63073702">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.10858961"
                                 y3="-1.09980088"
                                 z3="-4.55165254">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.35400106"
                                 y3="1.9170676"
                                 z3="3.08333905">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.04327763"
                                 y3="1.47660885"
                                 z3="1.973075">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.93796321"
                                 y3="0.21024597"
                                 z3="2.84382527">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                        </bondArray>
                        <formula concise="C17H19N3O6">
                           <atomArray count="17 19 3 6" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">342.19839999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C17H19N3O6/c1-10(20-25-5)11-7-6-8-12(15(11)16(21)24-4)26-17-18-13(22-2)9-14(19-17)23-3/h6-9H,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,25,26,23,24,16,13,15,22,14,10,12,20,21,11,17,19,8,9,7,3,5,6,2,4,1/E:(2,3)(13,14)(18,19)(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.2,21.1/rA:45nOOO1OOON2N2N2C3C3C3C3C3C3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;;;;s10;s1s11;s10;s7s10;s12;s13s15;s2s3s11;s14;s1s8s9;s5s8;s6s9;s20s21;s2;s4;s5;s6;s13;s15;s16;s18;s18;s18;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:.6214,-1.9676,-.9754;-.7725,1.6041,-.0894;-.4363,.4779,-1.9877;-4.2877,2.0191,2.1039;4.4904,-.4651,-2.7458;3.0088,1.1771,1.331;-3.4312,.9545,2.0715;2.5325,-1.2489,-1.8522;1.7882,-.4199,.2324;-2.3237,-.639,.7916;-1.2031,-.6782,-.0466;-.4544,-1.8514,-.1256;-2.6636,-1.7705,1.5274;-3.1885,.562,.883;-.7902,-2.9688,.6159;-1.9031,-2.9246,1.4388;-.7684,.5116,-.827;-3.7775,1.1672,-.3527;1.6924,-1.1617,-.8458;3.5922,-.4531,-1.7741;2.8485,.3803,.2867;3.8099,.4134,-.7107;-.3485,2.8213,-.7088;-4.4803,2.4492,3.4386;4.2672,-1.2856,-3.8897;2.0192,1.1818,2.3569;-3.5434,-1.7514,2.1552;-.1874,-3.8641,.5415;-2.18,-3.7979,2.0135;-3.4347,.6649,-1.2543;-3.5494,2.2304,-.4377;-4.8653,1.0743,-.3289;4.6668,1.0696,-.6663;-.983,3.0792,-1.556;.6893,2.75,-1.0346;-.4352,3.5875,.0551;-4.9169,1.6642,4.0598;-3.548,2.7891,3.8948;-5.1736,3.2869,3.3913;3.3437,-1.0191,-4.4033;4.2442,-2.3438,-3.6307;5.1086,-1.0998,-4.5517;2.354,1.9171,3.0833;1.0433,1.4766,1.9731;1.938,.2102,2.8438;</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 cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "WATER"</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="0.621398"
                        y3="-1.967583"
                        z3="-0.975389"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.7725"
                        y3="1.604064"
                        z3="-0.089406"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.436324"
                        y3="0.477948"
                        z3="-1.987663"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.287705"
                        y3="2.01914"
                        z3="2.10387"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.4904"
                        y3="-0.46509"
                        z3="-2.745835"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.008786"
                        y3="1.177117"
                        z3="1.331025"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.431203"
                        y3="0.954499"
                        z3="2.0715"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.532503"
                        y3="-1.248918"
                        z3="-1.852239"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.788248"
                        y3="-0.419869"
                        z3="0.232353"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.323689"
                        y3="-0.639034"
                        z3="0.791632"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.203059"
                        y3="-0.678165"
                        z3="-0.046621"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.454405"
                        y3="-1.851365"
                        z3="-0.125587"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.663559"
                        y3="-1.770454"
                        z3="1.527413"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.18846"
                        y3="0.562026"
                        z3="0.882986"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.790226"
                        y3="-2.96881"
                        z3="0.615928"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.903076"
                        y3="-2.924559"
                        z3="1.438784"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.76841"
                        y3="0.511567"
                        z3="-0.826992"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.777498"
                        y3="1.167201"
                        z3="-0.352714"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.692378"
                        y3="-1.16173"
                        z3="-0.845769"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.592229"
                        y3="-0.453068"
                        z3="-1.774126"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.848485"
                        y3="0.380303"
                        z3="0.286724"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.809906"
                        y3="0.413363"
                        z3="-0.710711"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.348521"
                        y3="2.821294"
                        z3="-0.708797"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.480319"
                        y3="2.449206"
                        z3="3.438554"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.267194"
                        y3="-1.285601"
                        z3="-3.88973"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.01919"
                        y3="1.18179"
                        z3="2.356905"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.543441"
                        y3="-1.751386"
                        z3="2.155206"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.187433"
                        y3="-3.864056"
                        z3="0.541494"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.179978"
                        y3="-3.797863"
                        z3="2.013467"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.434687"
                        y3="0.664944"
                        z3="-1.254312"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.5494"
                        y3="2.230393"
                        z3="-0.437651"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.865335"
                        y3="1.074328"
                        z3="-0.328877"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.666849"
                        y3="1.069561"
                        z3="-0.666331"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.982987"
                        y3="3.079188"
                        z3="-1.555998"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.689304"
                        y3="2.750028"
                        z3="-1.034631"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.435172"
                        y3="3.587548"
                        z3="0.055059"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.916935"
                        y3="1.664202"
                        z3="4.059801"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.548007"
                        y3="2.789114"
                        z3="3.894819"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.173582"
                        y3="3.286909"
                        z3="3.391277"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.343662"
                        y3="-1.019137"
                        z3="-4.403326"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.244175"
                        y3="-2.343756"
                        z3="-3.630737"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.10859"
                        y3="-1.099801"
                        z3="-4.551653"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.354001"
                        y3="1.917068"
                        z3="3.083339"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.043278"
                        y3="1.476609"
                        z3="1.973075"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.937963"
                        y3="0.210246"
                        z3="2.843825"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
               </bondArray>
               <formula concise="C17H19N3O6">
                  <atomArray count="17 19 3 6" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">342.19839999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C17H19N3O6/c1-10(20-25-5)11-7-6-8-12(15(11)16(21)24-4)26-17-18-13(22-2)9-14(19-17)23-3/h6-9H,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,25,26,23,24,16,13,15,22,14,10,12,20,21,11,17,19,8,9,7,3,5,6,2,4,1/E:(2,3)(13,14)(18,19)(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.2,21.1/rA:45nOOO1OOON2N2N2C3C3C3C3C3C3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;;;;s10;s1s11;s10;s7s10;s12;s13s15;s2s3s11;s14;s1s8s9;s5s8;s6s9;s20s21;s2;s4;s5;s6;s13;s15;s16;s18;s18;s18;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:.6214,-1.9676,-.9754;-.7725,1.6041,-.0894;-.4363,.4779,-1.9877;-4.2877,2.0191,2.1039;4.4904,-.4651,-2.7458;3.0088,1.1771,1.331;-3.4312,.9545,2.0715;2.5325,-1.2489,-1.8522;1.7882,-.4199,.2324;-2.3237,-.639,.7916;-1.2031,-.6782,-.0466;-.4544,-1.8514,-.1256;-2.6636,-1.7705,1.5274;-3.1885,.562,.883;-.7902,-2.9688,.6159;-1.9031,-2.9246,1.4388;-.7684,.5116,-.827;-3.7775,1.1672,-.3527;1.6924,-1.1617,-.8458;3.5922,-.4531,-1.7741;2.8485,.3803,.2867;3.8099,.4134,-.7107;-.3485,2.8213,-.7088;-4.4803,2.4492,3.4386;4.2672,-1.2856,-3.8897;2.0192,1.1818,2.3569;-3.5434,-1.7514,2.1552;-.1874,-3.8641,.5415;-2.18,-3.7979,2.0135;-3.4347,.6649,-1.2543;-3.5494,2.2304,-.4377;-4.8653,1.0743,-.3289;4.6668,1.0696,-.6663;-.983,3.0792,-1.556;.6893,2.75,-1.0346;-.4352,3.5875,.0551;-4.9169,1.6642,4.0598;-3.548,2.7891,3.8948;-5.1736,3.2869,3.3913;3.3437,-1.0191,-4.4033;4.2442,-2.3438,-3.6307;5.1086,-1.0998,-4.5517;2.354,1.9171,3.0833;1.0433,1.4766,1.9731;1.938,.2102,2.8438;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">78.3550</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">1.5200 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WATER</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3323</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2629</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2316.5967</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1340.0459</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.5s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1274.93352185</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2470.61028011</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3745.54380197</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6653.27274350</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2907.72894153</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.04070347</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2544.67327925</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
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104.8603 104.9481 105.0815 105.1497 105.2680 105.5416 105.6218 105.7857 105.9384 106.2622 106.5166 106.5774 106.7508 106.8294 106.8837 107.0215 107.1532 107.4882 107.7444 107.8818 108.1152 108.4242 108.5359 108.7004 108.7899 109.0653 109.1718 109.4002 109.6474 109.7003 109.9965 110.1470 110.3325 110.4564 110.5578 110.8926 111.2312 111.4156 111.4657 111.6062 111.9288 112.0120 112.1279 112.6130 112.7474 113.1824 113.2559 113.3237 113.4921 113.6017 113.8726 113.9528 114.0732 114.1193 114.2670 114.3564 114.5385 114.7863 114.9042 115.0332 115.2604 115.4546 115.5303 115.7784 115.8152 116.1697 116.3147 116.4201 116.5063 116.7273 117.1281 117.3835 117.4584 117.6049 117.7343 117.9298 118.1297 118.1933 118.2303 118.5434 118.7447 118.8541 118.9696 119.1174 119.1973 119.5314 119.7305 119.8522 120.1441 120.5931 120.7337 121.0232 121.5736 121.7956 122.0693 122.1644 122.5278 122.6721 122.9468 123.3995 123.8460 124.0443 124.4139 124.5529 124.8198 124.9846 125.2565 125.5394 125.7153 126.0031 126.2709 126.4227 126.5380 126.7216 126.7726 126.9805 127.2395 127.4184 127.5108 127.7655 128.4843 128.6946 128.8589 129.2618 129.4420 129.5985 129.6892 130.1372 130.4407 130.6381 130.8716 131.2558 131.5612 132.1355 132.6432 132.8262 133.0336 133.4264 133.5105 133.6792 133.7362 134.4208 134.6536 134.9520 134.9960 135.2520 135.6340 135.7380 136.0212 136.1903 136.3719 136.5512 136.8234 137.1590 138.0885 138.2466 138.3162 138.5932 138.7786 139.1271 139.4895 139.5150 140.0901 140.2223 140.3879 140.5351 140.7254 140.8559 140.9469 141.1368 141.7687 141.9164 141.9795 142.0607 142.3705 142.6501 142.7831 142.9224 143.2733 143.4464 143.7042 143.8837 144.1382 144.3500 144.3968 144.4485 144.6225 144.7648 145.0141 145.3642 145.4071 145.9939 146.2533 146.3454 146.4516 146.6087 146.9126 147.0314 147.2515 147.4840 147.6185 147.7019 147.9127 148.3393 148.4595 148.7141 148.8700 149.1903 149.2399 149.3800 149.8564 150.4733 150.5647 150.7120 150.7722 151.0674 151.1432 151.2760 151.7599 152.0370 152.1983 152.4321 152.9020 153.2673 153.7069 153.9167 154.1689 154.3819 154.5420 154.5995 154.9266 155.1831 155.3930 155.4343 155.7142 155.8283 156.2660 156.5010 157.0324 157.2807 157.3967 157.5595 158.4547 158.9602 159.2872 159.9467 160.7177 161.2980 162.0503 162.4354 162.5088 163.4745 164.1402 164.4139 164.4915 164.6622 164.8930 165.0671 166.1292 166.9176 167.6556 167.8348 168.5195 168.6439 168.7589 169.6086 170.3375 171.0053 171.0878 171.6025 172.4970 173.8888 174.3124 176.4652 177.5835 179.4307 179.5436 179.8620 180.4399 182.0839 183.4770 184.8313 184.9535 185.4640 185.6550 186.8049 187.1152 187.1779 187.3226 187.7152 188.4454 189.5824 189.9232 190.2617 190.4281 191.3562 191.5493 192.1204 193.0991 193.8727 194.9064 195.1515 195.6018 198.9181 200.5128 201.1213 201.2375 202.6076 204.1506 205.3135 205.8114 206.7711 207.3658 214.7785 615.0849 629.6306 631.6433 632.6496 634.1256 634.5886 635.9066 637.5175 641.2293 643.2530 643.6414 643.7559 645.5426 646.1770 646.6604 647.8066 656.8835 881.9145 887.6479 896.5530 1201.4186 1205.8628 1208.0685 1209.7702 1211.9460 1213.6964</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="45">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O O O O O N N N 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</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="45">-0.300193 -0.263343 -0.447758 -0.248541 -0.301632 -0.302548 -0.176369 -0.402544 -0.400831 0.082083 -0.014109 0.219009 -0.199006 0.153330 -0.184239 -0.122638 0.403075 -0.268562 0.362041 0.436022 0.409920 -0.324561 -0.135045 -0.109940 -0.115282 -0.111869 0.144824 0.152175 0.163997 0.103089 0.108656 0.122530 0.143013 0.130923 0.127303 0.132923 0.102334 0.103234 0.116055 0.114244 0.112653 0.131607 0.133255 0.105484 0.115228</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O O O O O N N N 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</array>
                     <array dataType="xsd:double" dictRef="o:na" size="45">8.3002 8.2633 8.4478 8.2485 8.3016 8.3025 7.1764 7.4025 7.4008 5.9179 6.0141 5.7810 6.1990 5.8467 6.1842 6.1226 5.5969 6.2686 5.6380 5.5640 5.5901 6.3246 6.1350 6.1099 6.1153 6.1119 0.8552 0.8478 0.8360 0.8969 0.8913 0.8775 0.8570 0.8691 0.8727 0.8671 0.8977 0.8968 0.8839 0.8858 0.8873 0.8684 0.8667 0.8945 0.8848</array>
                     <array dataType="xsd:double" dictRef="o:za" size="45">8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 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 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="45">-0.3002 -0.2633 -0.4478 -0.2485 -0.3016 -0.3025 -0.1764 -0.4025 -0.4008 0.0821 -0.0141 0.2190 -0.1990 0.1533 -0.1842 -0.1226 0.4031 -0.2686 0.3620 0.4360 0.4099 -0.3246 -0.1350 -0.1099 -0.1153 -0.1119 0.1448 0.1522 0.1640 0.1031 0.1087 0.1225 0.1430 0.1309 0.1273 0.1329 0.1023 0.1032 0.1161 0.1142 0.1127 0.1316 0.1333 0.1055 0.1152</array>
                     <array dataType="xsd:double" dictRef="o:va" size="45">2.0963 2.1162 2.0478 1.9376 2.1171 2.1103 2.8332 2.9475 2.9053 3.6553 3.5992 3.7439 3.9683 3.7500 4.0117 3.9184 4.0574 3.9563 4.3037 3.9856 4.0096 3.9342 3.8323 3.8929 3.8466 3.8447 1.0146 1.0007 0.9876 1.0113 1.0037 1.0012 1.0174 0.9945 0.9928 0.9926 0.9943 0.9942 0.9933 0.9965 0.9958 0.9934 0.9944 0.9946 0.9969</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="45">2.0963 2.1162 2.0478 1.9376 2.1171 2.1103 2.8332 2.9475 2.9053 3.6553 3.5992 3.7439 3.9683 3.7500 4.0117 3.9184 4.0574 3.9563 4.3037 3.9856 4.0096 3.9342 3.8323 3.8929 3.8466 3.8447 1.0146 1.0007 0.9876 1.0113 1.0037 1.0012 1.0174 0.9945 0.9928 0.9926 0.9943 0.9942 0.9933 0.9965 0.9958 0.9934 0.9944 0.9946 0.9969</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="45">0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -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="46">0.9212 1.1171 1.1951 0.8481 1.9407 0.8774 0.9260 1.1872 0.8687 1.1825 0.8669 1.8370 1.5565 1.3086 1.4479 1.3189 1.3318 1.4017 0.9038 1.3388 0.8762 1.4290 1.4404 0.9778 0.9739 1.4099 0.9835 0.9774 0.9832 0.9857 0.9674 1.3787 1.3951 0.9793 0.9785 0.9758 0.9788 0.9797 0.9804 0.9772 0.9787 0.9788 0.9806 0.9824 0.9738 0.9824</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="46">0 11 0 18 1 16 1 22 2 16 3 6 3 23 4 19 4 24 5 20 5 25 6 13 7 18 7 19 8 18 8 20 9 10 9 12 9 13 10 11 10 16 11 14 12 15 12 26 13 17 14 15 14 27 15 28 17 29 17 30 17 31 19 21 20 21 21 32 22 33 22 34 22 35 23 36 23 37 23 38 24 39 24 40 24 41 25 42 25 43 25 44</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.023619096</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1274.957140949948</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-8.84392 8.34637 -0.49755 11.39668 -10.56830 0.82838 5.76368 -4.56870 1.19498</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.53680</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.90623</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
