<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="49">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="49">1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.0182"
                        y3="1.893193"
                        z3="0.317506"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.124493"
                        y3="1.822633"
                        z3="-1.611528"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.639689"
                        y3="-2.353518"
                        z3="0.582835"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.964914"
                        y3="4.588187"
                        z3="0.574547"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.127928"
                        y3="0.06492"
                        z3="0.073819"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.654332"
                        y3="1.45664"
                        z3="0.226905"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.172188"
                        y3="1.192722"
                        z3="0.464236"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.041412"
                        y3="-0.57967"
                        z3="-1.291319"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.378904"
                        y3="-0.976006"
                        z3="1.144404"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.450283"
                        y3="1.834541"
                        z3="1.458267"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.120693"
                        y3="2.241202"
                        z3="-0.978538"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.097516"
                        y3="1.663108"
                        z3="-0.422784"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.203619"
                        y3="2.264282"
                        z3="-0.350908"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.282383"
                        y3="1.21121"
                        z3="-0.172115"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.624626"
                        y3="3.56339"
                        z3="0.183706"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.928923"
                        y3="-0.09179"
                        z3="0.145564"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.614447"
                        y3="1.541539"
                        z3="-0.385222"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.915641"
                        y3="-1.066152"
                        z3="0.239699"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.588389"
                        y3="0.561877"
                        z3="-0.274192"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.249154"
                        y3="-0.744318"
                        z3="0.032553"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.417795"
                        y3="-2.889087"
                        z3="0.285265"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.921819"
                        y3="-2.881183"
                        z3="-1.012747"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.704831"
                        y3="-3.491702"
                        z3="1.310093"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.298267"
                        y3="-3.482273"
                        z3="-1.276802"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.511894"
                        y3="-4.097545"
                        z3="1.030958"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.020121"
                        y3="-4.091425"
                        z3="-0.259077"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.876496"
                        y3="1.189124"
                        z3="1.507563"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.834273"
                        y3="0.10794"
                        z3="-2.104105"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.984467"
                        y3="-1.083679"
                        z3="-1.512077"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.256376"
                        y3="-1.338082"
                        z3="-1.29551"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.357567"
                        y3="-0.575654"
                        z3="2.155943"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.618238"
                        y3="-1.757038"
                        z3="1.088558"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.351418"
                        y3="-1.45003"
                        z3="0.996788"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.411349"
                        y3="2.913817"
                        z3="1.613043"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.088946"
                        y3="1.366544"
                        z3="2.371707"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.499007"
                        y3="1.556752"
                        z3="1.336504"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.562064"
                        y3="2.046944"
                        z3="-1.887403"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.050187"
                        y3="3.311707"
                        z3="-0.779324"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.170682"
                        y3="2.014591"
                        z3="-1.17363"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.005961"
                        y3="2.397071"
                        z3="-1.420944"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.897499"
                        y3="-0.354433"
                        z3="0.3351"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.900509"
                        y3="2.558084"
                        z3="-0.623131"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.627097"
                        y3="0.820056"
                        z3="-0.430302"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.00603"
                        y3="-1.512305"
                        z3="0.120344"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.486078"
                        y3="-2.414842"
                        z3="-1.81028"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.10814"
                        y3="-3.490373"
                        z3="2.31411"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.682176"
                        y3="-3.480485"
                        z3="-2.288468"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.06471"
                        y3="-4.574227"
                        z3="1.829783"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.969346"
                        y3="-4.563533"
                        z3="-0.47342"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
               </bondArray>
               <formula concise="C22H23NO3">
                  <atomArray count="22 23 1 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.24029999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49nOO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:-.0182,1.8932,.3175;1.1245,1.8226,-1.6115;-2.6397,-2.3535,.5828;-1.9649,4.5882,.5745;3.1279,.0649,.0738;3.6543,1.4566,.2269;2.1722,1.1927,.4642;3.0414,-.5797,-1.2913;3.3789,-.976,1.1444;4.4503,1.8345,1.4583;4.1207,2.2412,-.9785;1.0975,1.6631,-.4228;-1.2036,2.2643,-.3509;-2.2824,1.2112,-.1721;-1.6246,3.5634,.1837;-1.9289,-.0918,.1456;-3.6144,1.5415,-.3852;-2.9156,-1.0662,.2397;-4.5884,.5619,-.2742;-4.2492,-.7443,.0326;-1.4178,-2.8891,.2853;-.9218,-2.8812,-1.0127;-.7048,-3.4917,1.3101;.2983,-3.4823,-1.2768;.5119,-4.0975,1.031;1.0201,-4.0914,-.2591;1.8765,1.1891,1.5076;2.8343,.1079,-2.1041;3.9845,-1.0837,-1.5121;2.2564,-1.3381,-1.2955;3.3576,-.5757,2.1559;2.6182,-1.757,1.0886;4.3514,-1.45,.9968;4.4113,2.9138,1.613;4.0889,1.3665,2.3717;5.499,1.5568,1.3365;3.5621,2.0469,-1.8874;4.0502,3.3117,-.7793;5.1707,2.0146,-1.1736;-1.006,2.3971,-1.4209;-.8975,-.3544,.3351;-3.9005,2.5581,-.6231;-5.6271,.8201,-.4303;-5.006,-1.5123,.1203;-1.4861,-2.4148,-1.8103;-1.1081,-3.4904,2.3141;.6822,-3.4805,-2.2885;1.0647,-4.5742,1.8298;1.9693,-4.5635,-.4734;</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">1527</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">186</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1128</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2306.7002617212 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.205e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.819 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">1.553 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.441 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="-0.01819972"
                                 y3="1.89319298"
                                 z3="0.31750643">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.12449339"
                                 y3="1.82263267"
                                 z3="-1.61152791">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.63968874"
                                 y3="-2.35351791"
                                 z3="0.58283463">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.964914"
                                 y3="4.58818723"
                                 z3="0.57454675">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.1279278"
                                 y3="0.06491951"
                                 z3="0.07381896">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.65433232"
                                 y3="1.45663974"
                                 z3="0.2269054">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.17218777"
                                 y3="1.19272156"
                                 z3="0.46423589">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.04141228"
                                 y3="-0.57967012"
                                 z3="-1.29131898">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.37890427"
                                 y3="-0.97600572"
                                 z3="1.14440396">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.4502826"
                                 y3="1.83454066"
                                 z3="1.45826659">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.12069294"
                                 y3="2.24120183"
                                 z3="-0.97853762">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.09751593"
                                 y3="1.66310783"
                                 z3="-0.42278367">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.20361901"
                                 y3="2.26428191"
                                 z3="-0.3509078">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.28238326"
                                 y3="1.21120989"
                                 z3="-0.17211491">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.62462644"
                                 y3="3.56339047"
                                 z3="0.18370571">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.92892331"
                                 y3="-0.09179042"
                                 z3="0.1455635">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.61444675"
                                 y3="1.54153936"
                                 z3="-0.38522191">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.91564109"
                                 y3="-1.06615218"
                                 z3="0.23969882">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.58838861"
                                 y3="0.56187723"
                                 z3="-0.27419212">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.24915422"
                                 y3="-0.74431764"
                                 z3="0.03255306">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.41779476"
                                 y3="-2.88908736"
                                 z3="0.28526498">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.92181855"
                                 y3="-2.88118295"
                                 z3="-1.01274705">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.70483129"
                                 y3="-3.49170158"
                                 z3="1.31009326">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.29826748"
                                 y3="-3.48227269"
                                 z3="-1.27680191">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.5118936"
                                 y3="-4.09754507"
                                 z3="1.03095816">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.02012109"
                                 y3="-4.09142536"
                                 z3="-0.25907672">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.87649562"
                                 y3="1.18912445"
                                 z3="1.50756323">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.83427336"
                                 y3="0.10793991"
                                 z3="-2.10410473">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.98446705"
                                 y3="-1.08367947"
                                 z3="-1.51207708">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.2563756"
                                 y3="-1.33808216"
                                 z3="-1.29551027">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.3575673"
                                 y3="-0.57565377"
                                 z3="2.15594345">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.61823846"
                                 y3="-1.75703843"
                                 z3="1.08855755">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.35141842"
                                 y3="-1.45002957"
                                 z3="0.9967883">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.41134873"
                                 y3="2.91381736"
                                 z3="1.61304283">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.0889458"
                                 y3="1.36654398"
                                 z3="2.37170686">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.49900717"
                                 y3="1.55675218"
                                 z3="1.33650373">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.56206439"
                                 y3="2.04694443"
                                 z3="-1.88740284">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.05018703"
                                 y3="3.31170711"
                                 z3="-0.77932399">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.17068223"
                                 y3="2.0145909"
                                 z3="-1.17362992">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.00596078"
                                 y3="2.39707134"
                                 z3="-1.4209437">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.89749948"
                                 y3="-0.35443328"
                                 z3="0.33510009">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.90050919"
                                 y3="2.55808409"
                                 z3="-0.62313092">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.62709664"
                                 y3="0.82005615"
                                 z3="-0.43030165">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.00603003"
                                 y3="-1.51230548"
                                 z3="0.12034427">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.48607844"
                                 y3="-2.41484184"
                                 z3="-1.81027975">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.1081398"
                                 y3="-3.49037329"
                                 z3="2.31411024">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.68217623"
                                 y3="-3.48048543"
                                 z3="-2.2884679">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.06471037"
                                 y3="-4.57422728"
                                 z3="1.82978264">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.96934565"
                                 y3="-4.56353287"
                                 z3="-0.47342047">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                        </bondArray>
                        <formula concise="C22H23NO3">
                           <atomArray count="22 23 1 3" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.24029999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49nOO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:-.0182,1.8932,.3175;1.1245,1.8226,-1.6115;-2.6397,-2.3535,.5828;-1.9649,4.5882,.5745;3.1279,.0649,.0738;3.6543,1.4566,.2269;2.1722,1.1927,.4642;3.0414,-.5797,-1.2913;3.3789,-.976,1.1444;4.4503,1.8345,1.4583;4.1207,2.2412,-.9785;1.0975,1.6631,-.4228;-1.2036,2.2643,-.3509;-2.2824,1.2112,-.1721;-1.6246,3.5634,.1837;-1.9289,-.0918,.1456;-3.6144,1.5415,-.3852;-2.9156,-1.0662,.2397;-4.5884,.5619,-.2742;-4.2492,-.7443,.0326;-1.4178,-2.8891,.2853;-.9218,-2.8812,-1.0127;-.7048,-3.4917,1.3101;.2983,-3.4823,-1.2768;.5119,-4.0975,1.031;1.0201,-4.0914,-.2591;1.8765,1.1891,1.5076;2.8343,.1079,-2.1041;3.9845,-1.0837,-1.5121;2.2564,-1.3381,-1.2955;3.3576,-.5757,2.1559;2.6182,-1.757,1.0886;4.3514,-1.45,.9968;4.4113,2.9138,1.613;4.0889,1.3665,2.3717;5.499,1.5568,1.3365;3.5621,2.0469,-1.8874;4.0502,3.3117,-.7793;5.1707,2.0146,-1.1736;-1.006,2.3971,-1.4209;-.8975,-.3544,.3351;-3.9005,2.5581,-.6231;-5.6271,.8201,-.4303;-5.006,-1.5123,.1203;-1.4861,-2.4148,-1.8103;-1.1081,-3.4904,2.3141;.6822,-3.4805,-2.2885;1.0647,-4.5742,1.8298;1.9693,-4.5635,-.4734;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.0182"
                        y3="1.893193"
                        z3="0.317506"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.124493"
                        y3="1.822633"
                        z3="-1.611528"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.639689"
                        y3="-2.353518"
                        z3="0.582835"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.964914"
                        y3="4.588187"
                        z3="0.574547"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.127928"
                        y3="0.06492"
                        z3="0.073819"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.654332"
                        y3="1.45664"
                        z3="0.226905"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.172188"
                        y3="1.192722"
                        z3="0.464236"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.041412"
                        y3="-0.57967"
                        z3="-1.291319"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.378904"
                        y3="-0.976006"
                        z3="1.144404"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.450283"
                        y3="1.834541"
                        z3="1.458267"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.120693"
                        y3="2.241202"
                        z3="-0.978538"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.097516"
                        y3="1.663108"
                        z3="-0.422784"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.203619"
                        y3="2.264282"
                        z3="-0.350908"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.282383"
                        y3="1.21121"
                        z3="-0.172115"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.624626"
                        y3="3.56339"
                        z3="0.183706"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.928923"
                        y3="-0.09179"
                        z3="0.145564"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.614447"
                        y3="1.541539"
                        z3="-0.385222"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.915641"
                        y3="-1.066152"
                        z3="0.239699"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.588389"
                        y3="0.561877"
                        z3="-0.274192"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.249154"
                        y3="-0.744318"
                        z3="0.032553"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.417795"
                        y3="-2.889087"
                        z3="0.285265"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.921819"
                        y3="-2.881183"
                        z3="-1.012747"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.704831"
                        y3="-3.491702"
                        z3="1.310093"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.298267"
                        y3="-3.482273"
                        z3="-1.276802"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.511894"
                        y3="-4.097545"
                        z3="1.030958"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.020121"
                        y3="-4.091425"
                        z3="-0.259077"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.876496"
                        y3="1.189124"
                        z3="1.507563"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.834273"
                        y3="0.10794"
                        z3="-2.104105"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.984467"
                        y3="-1.083679"
                        z3="-1.512077"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.256376"
                        y3="-1.338082"
                        z3="-1.29551"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.357567"
                        y3="-0.575654"
                        z3="2.155943"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.618238"
                        y3="-1.757038"
                        z3="1.088558"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.351418"
                        y3="-1.45003"
                        z3="0.996788"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.411349"
                        y3="2.913817"
                        z3="1.613043"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.088946"
                        y3="1.366544"
                        z3="2.371707"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.499007"
                        y3="1.556752"
                        z3="1.336504"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.562064"
                        y3="2.046944"
                        z3="-1.887403"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.050187"
                        y3="3.311707"
                        z3="-0.779324"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.170682"
                        y3="2.014591"
                        z3="-1.17363"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.005961"
                        y3="2.397071"
                        z3="-1.420944"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.897499"
                        y3="-0.354433"
                        z3="0.3351"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.900509"
                        y3="2.558084"
                        z3="-0.623131"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.627097"
                        y3="0.820056"
                        z3="-0.430302"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.00603"
                        y3="-1.512305"
                        z3="0.120344"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.486078"
                        y3="-2.414842"
                        z3="-1.81028"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.10814"
                        y3="-3.490373"
                        z3="2.31411"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.682176"
                        y3="-3.480485"
                        z3="-2.288468"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.06471"
                        y3="-4.574227"
                        z3="1.829783"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.969346"
                        y3="-4.563533"
                        z3="-0.47342"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
               </bondArray>
               <formula concise="C22H23NO3">
                  <atomArray count="22 23 1 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.24029999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49nOO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:-.0182,1.8932,.3175;1.1245,1.8226,-1.6115;-2.6397,-2.3535,.5828;-1.9649,4.5882,.5745;3.1279,.0649,.0738;3.6543,1.4566,.2269;2.1722,1.1927,.4642;3.0414,-.5797,-1.2913;3.3789,-.976,1.1444;4.4503,1.8345,1.4583;4.1207,2.2412,-.9785;1.0975,1.6631,-.4228;-1.2036,2.2643,-.3509;-2.2824,1.2112,-.1721;-1.6246,3.5634,.1837;-1.9289,-.0918,.1456;-3.6144,1.5415,-.3852;-2.9156,-1.0662,.2397;-4.5884,.5619,-.2742;-4.2492,-.7443,.0326;-1.4178,-2.8891,.2853;-.9218,-2.8812,-1.0127;-.7048,-3.4917,1.3101;.2983,-3.4823,-1.2768;.5119,-4.0975,1.031;1.0201,-4.0914,-.2591;1.8765,1.1891,1.5076;2.8343,.1079,-2.1041;3.9845,-1.0837,-1.5121;2.2564,-1.3381,-1.2955;3.3576,-.5757,2.1559;2.6182,-1.757,1.0886;4.3514,-1.45,.9968;4.4113,2.9138,1.613;4.0889,1.3665,2.3717;5.499,1.5568,1.3365;3.5621,2.0469,-1.8874;4.0502,3.3117,-.7793;5.1707,2.0146,-1.1736;-1.006,2.3971,-1.4209;-.8975,-.3544,.3351;-3.9005,2.5581,-.6231;-5.6271,.8201,-.4303;-5.006,-1.5123,.1203;-1.4861,-2.4148,-1.8103;-1.1081,-3.4904,2.3141;.6822,-3.4805,-2.2885;1.0647,-4.5742,1.8298;1.9693,-4.5635,-.4734;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1132.67485302</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2306.70026172</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3439.37511474</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6121.61346732</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2682.23835258</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2260.38421039</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1127.70935738</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00440317</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">93.000021217755</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">93.000021217755</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">186.000042435510</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-110.668011282282</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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96.5823 96.6477 96.8276 96.9252 97.1240 97.1715 97.3375 97.4719 97.5422 97.7405 97.8091 97.9042 98.0016 98.1817 98.3964 98.6983 98.7538 98.8428 99.0387 99.2029 99.2509 99.3898 99.5131 99.6758 99.7757 99.9178 100.1176 100.2464 100.4781 100.7276 100.8706 100.9803 101.1784 101.4257 101.6365 101.9283 102.1809 102.2599 102.3040 102.5543 102.6510 102.9576 103.1674 103.4985 103.7028 103.9280 104.1341 104.3262 104.3754 104.6345 104.6540 104.9096 105.0030 105.2312 105.2827 105.3595 105.4263 105.5290 105.6539 105.7214 105.8974 106.0624 106.1644 106.2992 106.4617 106.5113 106.6541 106.8204 106.9052 107.1403 107.4934 107.5647 107.7381 107.8383 108.1678 108.2460 108.4427 108.6201 108.7309 109.0125 109.2851 109.4751 109.6112 109.6585 109.7698 109.9686 110.0769 110.2686 110.3261 110.6468 110.7830 110.9326 111.0226 111.2858 111.4659 111.5977 111.7379 111.8168 112.1477 112.2852 112.6318 112.7300 112.8102 112.9532 113.1786 113.2752 113.4211 113.5120 113.7500 114.0371 114.2546 114.3901 114.5722 114.6465 114.6880 114.8043 115.0981 115.1520 115.3622 115.5659 115.6446 115.7613 115.8744 116.0093 116.1041 116.2573 116.4184 116.4661 116.5390 116.7672 117.0167 117.0529 117.1232 117.3809 117.4888 117.6259 117.7996 118.0234 118.0490 118.1967 118.3545 118.4108 118.5005 118.6413 118.7096 119.0057 119.0923 119.1439 119.2892 119.5037 119.6807 119.8317 119.8445 119.9550 120.1399 120.2937 120.3668 120.6906 120.8206 120.9803 121.0431 121.3054 121.4088 121.5071 121.7163 121.9925 122.2114 122.3916 122.5333 122.7514 122.9503 123.4525 123.8595 124.1611 124.1911 124.5346 124.6943 124.8883 125.1428 125.5017 125.8600 126.0725 126.4055 126.6213 126.7854 126.9292 127.2863 127.4629 127.7466 128.0293 128.0887 128.2885 128.5064 128.7520 128.9165 129.0729 129.3343 129.4948 129.5573 129.8956 129.9416 130.1178 130.1945 130.4102 130.5730 130.6979 130.8773 131.0902 131.3088 131.3463 131.5644 131.7969 131.8808 132.0492 132.3070 132.5637 132.6932 132.9115 133.1741 133.3247 133.7178 133.9622 134.0690 134.2047 134.6131 134.9109 135.2163 135.2586 135.3748 135.5346 136.0153 136.1900 136.6110 136.7547 137.5574 137.7146 137.8351 137.9995 138.2457 138.4719 138.7065 138.9449 139.1015 139.6981 140.0376 140.2472 140.8373 140.9659 141.3351 141.4468 141.5429 141.7191 142.2791 142.8585 143.0088 143.4853 143.5394 144.0607 144.2058 144.2585 144.5416 144.6207 144.8992 145.0460 145.3257 145.4369 145.4700 145.6921 145.9267 146.0827 146.1465 146.2766 146.3993 146.6295 147.3994 147.4790 147.5612 147.6578 147.9772 148.0958 148.4278 148.6184 148.8372 149.1806 149.2018 149.3417 149.6388 149.9973 150.1989 150.3230 150.6262 150.6412 151.0215 151.3662 152.0305 152.2520 152.4309 152.9232 153.2331 153.5431 153.7925 154.0353 154.3835 154.4758 154.8775 154.9646 155.6398 155.8720 155.8987 156.0768 156.3795 156.8434 157.2473 157.3258 157.4862 157.5841 158.0809 158.6789 158.9206 159.3149 159.4736 159.6580 159.8013 160.0986 160.4949 160.6368 161.4494 161.5516 161.9401 162.7411 163.0444 163.6814 163.9520 164.7035 165.2528 167.2654 168.0148 168.9848 169.6786 172.3905 172.7296 173.0811 173.5298 174.7205 176.2912 177.4547 178.6609 179.5388 181.1203 183.4920 185.2503 185.6820 187.1654 187.5633 188.9039 189.8088 191.8765 192.9507 194.6152 195.9511 197.0370 198.7672 201.7703 204.8672 206.3118 207.6625 618.8490 621.2997 626.1287 626.4606 630.9127 632.4290 633.0920 634.1684 634.3128 635.2575 636.2915 636.7003 637.1971 637.7720 640.7347 642.3183 646.2624 648.0971 650.0403 653.2474 657.2890 658.2768 876.7874 1200.6447 1213.4383 1215.0580</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="49">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="49">-0.284495 -0.381298 -0.296483 -0.006227 0.102745 0.091163 -0.153352 -0.262658 -0.250332 -0.255096 -0.276780 0.340976 0.342444 0.018794 -0.251708 -0.160379 -0.205544 0.235148 -0.079439 -0.209249 0.229797 -0.149748 -0.188774 -0.125071 -0.094515 -0.167139 0.079113 0.106822 0.091378 0.068039 0.078623 0.079444 0.091712 0.093336 0.077754 0.092459 0.104183 0.090216 0.088820 0.128509 0.126542 0.120584 0.128197 0.127333 0.134515 0.128383 0.139580 0.130167 0.131509</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="49">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="49">8.2845 8.3813 8.2965 7.0062 5.8973 5.9088 6.1534 6.2627 6.2503 6.2551 6.2768 5.6590 5.6576 5.9812 6.2517 6.1604 6.2055 5.7649 6.0794 6.2092 5.7702 6.1497 6.1888 6.1251 6.0945 6.1671 0.9209 0.8932 0.9086 0.9320 0.9214 0.9206 0.9083 0.9067 0.9222 0.9075 0.8958 0.9098 0.9112 0.8715 0.8735 0.8794 0.8718 0.8727 0.8655 0.8716 0.8604 0.8698 0.8685</array>
                     <array dataType="xsd:double" dictRef="o:za" size="49">8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="49">-0.2845 -0.3813 -0.2965 -0.0062 0.1027 0.0912 -0.1534 -0.2627 -0.2503 -0.2551 -0.2768 0.3410 0.3424 0.0188 -0.2517 -0.1604 -0.2055 0.2351 -0.0794 -0.2092 0.2298 -0.1497 -0.1888 -0.1251 -0.0945 -0.1671 0.0791 0.1068 0.0914 0.0680 0.0786 0.0794 0.0917 0.0933 0.0778 0.0925 0.1042 0.0902 0.0888 0.1285 0.1265 0.1206 0.1282 0.1273 0.1345 0.1284 0.1396 0.1302 0.1315</array>
                     <array dataType="xsd:double" dictRef="o:va" size="49">2.1026 2.1192 2.1141 3.1135 3.7117 3.7622 3.9419 3.9081 3.9111 3.9025 3.9207 4.1611 3.7843 3.7860 4.0091 3.9198 4.0524 3.8388 3.9587 4.0422 3.8231 3.9446 4.0285 3.8690 3.8721 3.8937 1.0345 1.0207 1.0006 1.0230 1.0131 1.0147 1.0020 1.0060 1.0100 1.0011 1.0171 1.0033 0.9990 1.0290 1.0171 1.0187 0.9994 1.0129 1.0031 1.0119 0.9959 0.9978 1.0004</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="49">2.1026 2.1192 2.1141 3.1135 3.7117 3.7622 3.9419 3.9081 3.9111 3.9025 3.9207 4.1611 3.7843 3.7860 4.0091 3.9198 4.0524 3.8388 3.9587 4.0422 3.8231 3.9446 4.0285 3.8690 3.8721 3.8937 1.0345 1.0207 1.0006 1.0230 1.0131 1.0147 1.0020 1.0060 1.0100 1.0011 1.0171 1.0033 0.9990 1.0290 1.0171 1.0187 0.9994 1.0129 1.0031 1.0119 0.9959 0.9978 1.0004</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="49">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="51">1.0766 0.8918 1.9240 0.9997 0.9275 3.0561 0.9682 0.8504 0.9427 0.9402 0.9045 0.9375 0.9452 1.0437 1.0395 0.9998 0.9940 0.9843 0.9945 0.9898 0.9967 0.9917 0.9923 0.9940 0.9962 0.9881 0.9909 0.9324 0.8984 0.9909 1.3720 1.4241 1.3670 0.9434 1.4619 0.9513 1.4139 1.4496 0.9762 0.9701 1.3783 1.4351 1.4156 0.9689 1.4176 0.9735 1.3833 0.9849 1.3976 0.9866 0.9924</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="51">0 11 0 12 1 11 2 17 2 20 3 14 4 5 4 6 4 7 4 8 5 6 5 9 5 10 6 11 6 26 7 27 7 28 7 29 8 30 8 31 8 32 9 33 9 34 9 35 10 36 10 37 10 38 12 13 12 14 12 39 13 15 13 16 15 17 15 40 16 18 16 41 17 19 18 19 18 42 19 43 20 21 20 22 21 23 21 44 22 24 22 45 23 25 23 46 24 25 24 47 25 48</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.026510936</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1132.701363953036</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">30.80988 -29.86410 0.94577 -5.75734 4.12609 -1.63125 -0.04201 -0.02410 -0.06611</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.88675</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.79574</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
