<?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="0.699335"
                        y3="1.422622"
                        z3="0.61371"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.749255"
                        y3="2.766783"
                        z3="-1.169214"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.230885"
                        y3="-2.736077"
                        z3="-0.703059"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.254523"
                        y3="1.251985"
                        z3="3.271419"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.593457"
                        y3="1.606802"
                        z3="-1.721641"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.881745"
                        y3="2.604146"
                        z3="-0.646971"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.736586"
                        y3="1.604363"
                        z3="-0.458565"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.029673"
                        y3="2.036761"
                        z3="-3.056678"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.493569"
                        y3="0.401029"
                        z3="-1.887602"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.072036"
                        y3="2.409103"
                        z3="0.265989"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.587289"
                        y3="4.072689"
                        z3="-0.84496"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.33115"
                        y3="2.015328"
                        z3="-0.425207"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.689148"
                        y3="1.695226"
                        z3="0.758281"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.529927"
                        y3="0.815743"
                        z3="-0.134448"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.988296"
                        y3="1.440331"
                        z3="2.168518"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.478908"
                        y3="-0.563924"
                        z3="0.029092"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.320572"
                        y3="1.383457"
                        z3="-1.122882"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.250601"
                        y3="-1.371134"
                        z3="-0.792528"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.072643"
                        y3="0.560052"
                        z3="-1.949371"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.047105"
                        y3="-0.814977"
                        z3="-1.786001"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.129451"
                        y3="-3.342891"
                        z3="0.52653"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.321227"
                        y3="-4.466777"
                        z3="0.61135"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.848989"
                        y3="-2.898228"
                        z3="1.62918"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.233606"
                        y3="-5.153394"
                        z3="1.814467"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.741192"
                        y3="-3.587482"
                        z3="2.828234"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.935983"
                        y3="-4.714623"
                        z3="2.928303"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.959697"
                        y3="0.804211"
                        z3="0.238026"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.379523"
                        y3="1.260713"
                        z3="-3.46426"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.467009"
                        y3="2.964242"
                        z3="-3.042038"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.85354"
                        y3="2.169281"
                        z3="-3.760765"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.978826"
                        y3="-0.373857"
                        z3="-2.458469"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.395975"
                        y3="0.671052"
                        z3="-2.439827"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.800437"
                        y3="-0.045074"
                        z3="-0.943812"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.235703"
                        y3="1.371489"
                        z3="0.549396"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.982784"
                        y3="2.77192"
                        z3="-0.214868"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.937078"
                        y3="2.979242"
                        z3="1.18681"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.356214"
                        y3="4.542971"
                        z3="0.112549"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.474989"
                        y3="4.567944"
                        z3="-1.243313"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.766717"
                        y3="4.288887"
                        z3="-1.522261"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.911248"
                        y3="2.749841"
                        z3="0.56851"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.848683"
                        y3="-1.002399"
                        z3="0.794428"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.353206"
                        y3="2.458055"
                        z3="-1.245555"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.691391"
                        y3="0.993036"
                        z3="-2.723615"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.641089"
                        y3="-1.457225"
                        z3="-2.42344"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.770372"
                        y3="-4.803555"
                        z3="-0.2576"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.490004"
                        y3="-2.028263"
                        z3="1.561532"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.605524"
                        y3="-6.03209"
                        z3="1.879228"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.298839"
                        y3="-3.240365"
                        z3="3.688123"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.859735"
                        y3="-5.247679"
                        z3="3.866382"/>
               </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 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a46" 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:.6993,1.4226,.6137;.7493,2.7668,-1.1692;-2.2309,-2.7361,-.7031;-1.2545,1.252,3.2714;3.5935,1.6068,-1.7216;3.8817,2.6041,-.647;2.7366,1.6044,-.4586;3.0297,2.0368,-3.0567;4.4936,.401,-1.8876;5.072,2.4091,.266;3.5873,4.0727,-.845;1.3312,2.0153,-.4252;-.6891,1.6952,.7583;-1.5299,.8157,-.1344;-.9883,1.4403,2.1685;-1.4789,-.5639,.0291;-2.3206,1.3835,-1.1229;-2.2506,-1.3711,-.7925;-3.0726,.5601,-1.9494;-3.0471,-.815,-1.786;-2.1295,-3.3429,.5265;-1.3212,-4.4668,.6113;-2.849,-2.8982,1.6292;-1.2336,-5.1534,1.8145;-2.7412,-3.5875,2.8282;-1.936,-4.7146,2.9283;2.9597,.8042,.238;2.3795,1.2607,-3.4643;2.467,2.9642,-3.042;3.8535,2.1693,-3.7608;3.9788,-.3739,-2.4585;5.396,.6711,-2.4398;4.8004,-.0451,-.9438;5.2357,1.3715,.5494;5.9828,2.7719,-.2149;4.9371,2.9792,1.1868;3.3562,4.543,.1125;4.475,4.5679,-1.2433;2.7667,4.2889,-1.5223;-.9112,2.7498,.5685;-.8487,-1.0024,.7944;-2.3532,2.4581,-1.2456;-3.6914,.993,-2.7236;-3.6411,-1.4572,-2.4234;-.7704,-4.8036,-.2576;-3.49,-2.0283,1.5615;-.6055,-6.0321,1.8792;-3.2988,-3.2404,3.6881;-1.8597,-5.2477,3.8664;</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">2227.6643260810 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7.113e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.281 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.240 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.526 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="0.69933535"
                                 y3="1.42262156"
                                 z3="0.61371005">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.74925469"
                                 y3="2.76678339"
                                 z3="-1.16921388">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.23088495"
                                 y3="-2.7360771"
                                 z3="-0.70305918">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.25452273"
                                 y3="1.25198465"
                                 z3="3.27141862">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.59345728"
                                 y3="1.60680213"
                                 z3="-1.7216407">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.88174531"
                                 y3="2.60414589"
                                 z3="-0.64697109">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.73658617"
                                 y3="1.60436261"
                                 z3="-0.45856456">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.02967346"
                                 y3="2.03676147"
                                 z3="-3.05667805">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.49356925"
                                 y3="0.40102886"
                                 z3="-1.88760166">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.07203607"
                                 y3="2.40910348"
                                 z3="0.26598909">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.58728863"
                                 y3="4.07268875"
                                 z3="-0.84496041">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.33115027"
                                 y3="2.01532754"
                                 z3="-0.42520742">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.68914789"
                                 y3="1.6952258"
                                 z3="0.75828094">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.52992667"
                                 y3="0.81574308"
                                 z3="-0.13444807">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.98829551"
                                 y3="1.44033112"
                                 z3="2.1685181">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.47890782"
                                 y3="-0.56392403"
                                 z3="0.02909194">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.32057219"
                                 y3="1.38345748"
                                 z3="-1.12288205">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.25060053"
                                 y3="-1.37113378"
                                 z3="-0.79252792">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.07264325"
                                 y3="0.56005228"
                                 z3="-1.94937053">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.04710497"
                                 y3="-0.81497687"
                                 z3="-1.78600124">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.12945128"
                                 y3="-3.34289148"
                                 z3="0.52653006">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.32122664"
                                 y3="-4.46677723"
                                 z3="0.61134978">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.84898867"
                                 y3="-2.89822803"
                                 z3="1.62918045">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.23360574"
                                 y3="-5.15339378"
                                 z3="1.81446722">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.74119182"
                                 y3="-3.58748249"
                                 z3="2.82823377">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.935983"
                                 y3="-4.71462282"
                                 z3="2.92830295">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.95969712"
                                 y3="0.80421074"
                                 z3="0.23802623">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.37952281"
                                 y3="1.26071276"
                                 z3="-3.46425986">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.46700877"
                                 y3="2.96424202"
                                 z3="-3.0420383">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.8535403"
                                 y3="2.16928097"
                                 z3="-3.76076515">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.97882623"
                                 y3="-0.37385732"
                                 z3="-2.4584689">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.39597523"
                                 y3="0.67105212"
                                 z3="-2.43982671">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.80043705"
                                 y3="-0.04507355"
                                 z3="-0.94381161">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.23570273"
                                 y3="1.37148906"
                                 z3="0.54939578">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.98278399"
                                 y3="2.7719202"
                                 z3="-0.21486848">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.93707818"
                                 y3="2.97924182"
                                 z3="1.18681019">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.3562139"
                                 y3="4.54297148"
                                 z3="0.11254928">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.47498939"
                                 y3="4.5679441"
                                 z3="-1.24331323">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.76671708"
                                 y3="4.28888692"
                                 z3="-1.52226135">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.91124825"
                                 y3="2.74984123"
                                 z3="0.56851027">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.84868297"
                                 y3="-1.00239931"
                                 z3="0.79442763">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.35320607"
                                 y3="2.4580554"
                                 z3="-1.24555482">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.69139138"
                                 y3="0.99303619"
                                 z3="-2.72361474">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.64108924"
                                 y3="-1.45722524"
                                 z3="-2.4234395">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.77037153"
                                 y3="-4.80355453"
                                 z3="-0.25759954">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.49000363"
                                 y3="-2.02826269"
                                 z3="1.56153182">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.60552351"
                                 y3="-6.03209011"
                                 z3="1.87922805">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.29883938"
                                 y3="-3.24036486"
                                 z3="3.6881226">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.85973502"
                                 y3="-5.24767933"
                                 z3="3.86638177">
                              <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 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a46" 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:.6993,1.4226,.6137;.7493,2.7668,-1.1692;-2.2309,-2.7361,-.7031;-1.2545,1.252,3.2714;3.5935,1.6068,-1.7216;3.8817,2.6041,-.647;2.7366,1.6044,-.4586;3.0297,2.0368,-3.0567;4.4936,.401,-1.8876;5.072,2.4091,.266;3.5873,4.0727,-.845;1.3312,2.0153,-.4252;-.6891,1.6952,.7583;-1.5299,.8157,-.1344;-.9883,1.4403,2.1685;-1.4789,-.5639,.0291;-2.3206,1.3835,-1.1229;-2.2506,-1.3711,-.7925;-3.0726,.5601,-1.9494;-3.0471,-.815,-1.786;-2.1295,-3.3429,.5265;-1.3212,-4.4668,.6113;-2.849,-2.8982,1.6292;-1.2336,-5.1534,1.8145;-2.7412,-3.5875,2.8282;-1.936,-4.7146,2.9283;2.9597,.8042,.238;2.3795,1.2607,-3.4643;2.467,2.9642,-3.042;3.8535,2.1693,-3.7608;3.9788,-.3739,-2.4585;5.396,.6711,-2.4398;4.8004,-.0451,-.9438;5.2357,1.3715,.5494;5.9828,2.7719,-.2149;4.9371,2.9792,1.1868;3.3562,4.543,.1125;4.475,4.5679,-1.2433;2.7667,4.2889,-1.5223;-.9112,2.7498,.5685;-.8487,-1.0024,.7944;-2.3532,2.4581,-1.2456;-3.6914,.993,-2.7236;-3.6411,-1.4572,-2.4234;-.7704,-4.8036,-.2576;-3.49,-2.0283,1.5615;-.6055,-6.0321,1.8792;-3.2988,-3.2404,3.6881;-1.8597,-5.2477,3.8664;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "WATER"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.699335"
                        y3="1.422622"
                        z3="0.61371"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.749255"
                        y3="2.766783"
                        z3="-1.169214"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.230885"
                        y3="-2.736077"
                        z3="-0.703059"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.254523"
                        y3="1.251985"
                        z3="3.271419"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.593457"
                        y3="1.606802"
                        z3="-1.721641"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.881745"
                        y3="2.604146"
                        z3="-0.646971"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.736586"
                        y3="1.604363"
                        z3="-0.458565"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.029673"
                        y3="2.036761"
                        z3="-3.056678"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.493569"
                        y3="0.401029"
                        z3="-1.887602"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.072036"
                        y3="2.409103"
                        z3="0.265989"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.587289"
                        y3="4.072689"
                        z3="-0.84496"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.33115"
                        y3="2.015328"
                        z3="-0.425207"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.689148"
                        y3="1.695226"
                        z3="0.758281"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.529927"
                        y3="0.815743"
                        z3="-0.134448"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.988296"
                        y3="1.440331"
                        z3="2.168518"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.478908"
                        y3="-0.563924"
                        z3="0.029092"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.320572"
                        y3="1.383457"
                        z3="-1.122882"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.250601"
                        y3="-1.371134"
                        z3="-0.792528"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.072643"
                        y3="0.560052"
                        z3="-1.949371"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.047105"
                        y3="-0.814977"
                        z3="-1.786001"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.129451"
                        y3="-3.342891"
                        z3="0.52653"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.321227"
                        y3="-4.466777"
                        z3="0.61135"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.848989"
                        y3="-2.898228"
                        z3="1.62918"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.233606"
                        y3="-5.153394"
                        z3="1.814467"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.741192"
                        y3="-3.587482"
                        z3="2.828234"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.935983"
                        y3="-4.714623"
                        z3="2.928303"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.959697"
                        y3="0.804211"
                        z3="0.238026"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.379523"
                        y3="1.260713"
                        z3="-3.46426"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.467009"
                        y3="2.964242"
                        z3="-3.042038"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.85354"
                        y3="2.169281"
                        z3="-3.760765"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.978826"
                        y3="-0.373857"
                        z3="-2.458469"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.395975"
                        y3="0.671052"
                        z3="-2.439827"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.800437"
                        y3="-0.045074"
                        z3="-0.943812"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.235703"
                        y3="1.371489"
                        z3="0.549396"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.982784"
                        y3="2.77192"
                        z3="-0.214868"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.937078"
                        y3="2.979242"
                        z3="1.18681"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.356214"
                        y3="4.542971"
                        z3="0.112549"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.474989"
                        y3="4.567944"
                        z3="-1.243313"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.766717"
                        y3="4.288887"
                        z3="-1.522261"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.911248"
                        y3="2.749841"
                        z3="0.56851"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.848683"
                        y3="-1.002399"
                        z3="0.794428"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.353206"
                        y3="2.458055"
                        z3="-1.245555"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.691391"
                        y3="0.993036"
                        z3="-2.723615"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.641089"
                        y3="-1.457225"
                        z3="-2.42344"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.770372"
                        y3="-4.803555"
                        z3="-0.2576"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.490004"
                        y3="-2.028263"
                        z3="1.561532"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.605524"
                        y3="-6.03209"
                        z3="1.879228"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.298839"
                        y3="-3.240365"
                        z3="3.688123"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.859735"
                        y3="-5.247679"
                        z3="3.866382"/>
               </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 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a46" 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:.6993,1.4226,.6137;.7493,2.7668,-1.1692;-2.2309,-2.7361,-.7031;-1.2545,1.252,3.2714;3.5935,1.6068,-1.7216;3.8817,2.6041,-.647;2.7366,1.6044,-.4586;3.0297,2.0368,-3.0567;4.4936,.401,-1.8876;5.072,2.4091,.266;3.5873,4.0727,-.845;1.3312,2.0153,-.4252;-.6891,1.6952,.7583;-1.5299,.8157,-.1344;-.9883,1.4403,2.1685;-1.4789,-.5639,.0291;-2.3206,1.3835,-1.1229;-2.2506,-1.3711,-.7925;-3.0726,.5601,-1.9494;-3.0471,-.815,-1.786;-2.1295,-3.3429,.5265;-1.3212,-4.4668,.6113;-2.849,-2.8982,1.6292;-1.2336,-5.1534,1.8145;-2.7412,-3.5875,2.8282;-1.936,-4.7146,2.9283;2.9597,.8042,.238;2.3795,1.2607,-3.4643;2.467,2.9642,-3.042;3.8535,2.1693,-3.7608;3.9788,-.3739,-2.4585;5.396,.6711,-2.4398;4.8004,-.0451,-.9438;5.2357,1.3715,.5494;5.9828,2.7719,-.2149;4.9371,2.9792,1.1868;3.3562,4.543,.1125;4.475,4.5679,-1.2433;2.7667,4.2889,-1.5223;-.9112,2.7498,.5685;-.8487,-1.0024,.7944;-2.3532,2.4581,-1.2456;-3.6914,.993,-2.7236;-3.6411,-1.4572,-2.4234;-.7704,-4.8036,-.2576;-3.49,-2.0283,1.5615;-.6055,-6.0321,1.8792;-3.2988,-3.2404,3.6881;-1.8597,-5.2477,3.8664;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">78.3550</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">1.5200 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WATER</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3323</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2890</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2476.8365</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1427.5141</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.4s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.5s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1132.68435195</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2227.66432608</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3360.34867803</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5964.62378639</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2604.27510836</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03229935</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2260.33722064</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1127.65286869</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00446191</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">92.999778473173</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">92.999778473173</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">185.999556946346</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-110.658776289630</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1128">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127</array>
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                            dictRef="cc:energy"
                            size="1128"
                            units="nonsi:electronvolt">-525.0936 -524.6657 -523.2880 -392.9377 -283.6084 -282.7529 -281.7081 -281.5525 -281.2903 -280.5040 -280.2678 -280.2230 -280.0132 -279.9559 -279.9234 -279.8882 -279.8857 -279.8233 -279.8135 -279.7792 -279.7365 -279.6377 -279.1331 -279.1250 -279.1243 -279.0993 -33.9866 -32.9569 -31.4243 -28.4545 -27.4036 -27.1739 -26.6652 -25.3581 -24.1447 -23.6933 -23.6718 -23.6044 -23.0838 -22.5455 -22.1233 -21.2909 -20.7722 -20.5562 -19.9706 -19.6426 -19.0485 -18.5180 -18.0551 -17.5508 -16.9216 -16.8516 -16.7592 -16.2514 -16.0948 -16.0221 -15.8270 -15.5421 -15.4901 -14.9202 -14.8372 -14.7699 -14.6248 -14.3011 -14.0814 -14.0127 -13.8402 -13.7133 -13.4696 -13.2905 -13.1893 -13.1529 -13.0072 -12.9176 -12.8352 -12.7350 -12.7182 -12.5265 -12.4494 -12.4244 -12.3557 -12.2399 -12.0320 -11.7215 -11.3879 -11.2729 -10.5996 -9.9543 -9.7860 -9.6796 -9.4602 -9.4188 -8.5195 0.9345 1.4198 1.6890 1.8966 2.0269 2.5582 3.0212 3.1095 3.4905 3.9944 4.1199 4.1826 4.2404 4.4659 4.4874 4.6243 4.6957 4.8161 5.0086 5.1104 5.2169 5.2438 5.3432 5.4270 5.5125 5.7005 5.8870 6.0310 6.0929 6.1500 6.1910 6.2315 6.3087 6.4439 6.5256 6.7166 6.7915 6.9134 7.1246 7.2283 7.3259 7.4392 7.5039 7.6096 7.6625 7.6794 7.7866 7.8325 7.9344 8.0551 8.0600 8.1673 8.3321 8.4061 8.5164 8.5737 8.7218 8.8414 8.9029 8.9714 9.1342 9.1981 9.3000 9.4855 9.6013 9.8144 9.9464 10.1466 10.2536 10.3128 10.5233 10.5663 10.6600 10.8304 10.9569 10.9696 11.0879 11.1384 11.3034 11.4157 11.4391 11.5572 11.6635 11.7841 11.8636 12.1533 12.2347 12.4001 12.4241 12.5210 12.6523 12.7377 12.7962 12.8660 13.0286 13.1017 13.1326 13.2248 13.3370 13.4247 13.4578 13.6485 13.7374 13.7971 13.9126 13.9890 14.1088 14.1401 14.2632 14.2886 14.4393 14.5097 14.5531 14.5982 14.7063 14.7715 14.8542 14.8685 14.9579 15.0728 15.1312 15.1908 15.2562 15.3594 15.4393 15.6505 15.6959 15.8383 15.9458 15.9663 16.0451 16.1548 16.2370 16.4063 16.4213 16.5409 16.6435 16.7416 16.8854 16.9835 17.0270 17.0482 17.2007 17.3792 17.5891 17.7117 17.7520 17.9344 17.9912 18.1226 18.4569 18.5056 18.9440 19.0577 19.3364 19.5082 19.7637 19.8453 19.9006 20.0602 20.1677 20.1890 20.3217 20.4845 20.5872 20.6308 20.7441 20.8978 20.9713 21.1898 21.2943 21.4032 21.6029 21.6881 21.8230 21.8945 22.1003 22.2634 22.3701 22.6854 22.8637 22.9797 23.0595 23.2474 23.4140 23.5293 23.6691 23.7507 23.9250 24.1462 24.2230 24.3298 24.5370 24.6497 24.7264 24.8427 24.9513 25.0183 25.3021 25.3391 25.4644 25.7093 25.9288 26.0822 26.1895 26.3502 26.6347 26.7850 26.8251 26.9664 27.2667 27.3318 27.3610 27.5735 27.6931 27.7206 27.9417 28.1682 28.2576 28.3405 28.5228 28.7422 28.8575 29.0656 29.1715 29.2694 29.2913 29.3464 29.5468 29.6539 29.8516 30.0029 30.0461 30.2088 30.3355 30.4597 30.5647 30.7526 30.8950 31.0901 31.1207 31.2493 31.4148 31.6352 31.6865 32.0187 32.0612 32.2501 32.3199 32.5741 32.5785 32.6953 32.8259 32.9689 33.1593 33.4085 33.4853 33.6069 33.7269 34.0241 34.1360 34.2488 34.2567 34.4539 34.6781 34.8298 34.8571 34.9926 35.1089 35.3312 35.4928 35.6341 35.7365 35.8105 35.9373 36.0323 36.2685 36.3268 36.5673 36.6532 36.8255 36.9088 37.0873 37.2663 37.3853 37.5458 37.5797 37.8123 37.9040 37.9606 38.0506 38.1766 38.3295 38.4011 38.4235 38.5056 38.5761 38.7085 38.8290 38.9125 39.0920 39.2429 39.3226 39.5098 39.6071 39.6421 39.6943 39.9804 40.0771 40.3840 40.5827 40.7442 40.8417 40.8824 40.9461 41.3109 41.4079 41.4501 41.6816 41.9805 42.0393 42.2107 42.2587 42.4153 42.5697 42.7409 42.7985 42.9734 43.0844 43.2357 43.3850 43.4126 43.6257 43.8188 43.9339 44.0538 44.3159 44.3761 44.4492 44.5366 44.6381 44.7811 44.9969 45.0868 45.2228 45.4453 45.5655 45.5904 45.6989 45.8074 45.8818 46.0057 46.1411 46.2261 46.2768 46.5373 46.5636 46.6454 46.7936 47.0583 47.0762 47.1641 47.5347 47.6969 47.8025 48.0734 48.3775 48.4633 48.4956 48.7217 48.8094 49.1137 49.1651 49.2039 49.5861 49.7756 49.9233 50.1127 50.1406 50.4507 50.5841 50.9326 50.9753 51.5810 51.6464 52.1776 52.1911 52.5396 52.8164 52.8983 53.1078 53.2653 53.5296 53.6125 53.6667 53.9443 54.2152 54.5182 54.8193 54.9523 55.3854 55.7791 55.9114 56.0056 56.2021 56.2856 56.7736 56.9091 57.0493 57.1159 57.3725 57.5974 57.9941 58.1918 58.4721 58.5525 58.8332 59.2278 59.3416 59.5850 60.1169 60.1920 60.2941 60.6231 61.0035 61.2493 61.5428 62.0312 62.4207 62.6286 62.9951 63.2484 63.4995 63.7171 63.8816 64.0672 64.3352 64.4553 64.6162 64.9406 65.0419 65.0922 65.3729 65.4738 65.5580 65.7096 65.8686 66.1972 66.5715 66.6091 67.1081 67.3843 67.4399 67.6101 67.8782 68.2216 68.3052 68.4267 68.8800 69.0870 69.1803 69.5231 69.6357 70.1534 70.6938 71.3363 71.4994 71.6891 72.0373 72.1489 72.3859 72.4387 72.5596 72.7467 72.9142 73.0596 73.2325 73.7400 73.8769 74.2854 74.3263 74.4392 74.7163 74.9434 75.0355 75.3432 75.4105 75.7499 75.9072 76.0259 76.2507 76.4184 76.5522 76.6433 76.7592 76.9100 77.0196 77.3372 77.3820 77.6308 77.7577 77.8730 77.9741 78.2476 78.3915 78.4685 78.5125 78.6623 78.9254 78.9722 79.0431 79.1907 79.3309 79.4543 79.6204 79.6737 79.7983 79.8150 79.9669 80.1856 80.4742 80.5792 80.7034 80.9973 81.1034 81.3725 81.4162 81.5962 81.7223 81.8321 81.9232 82.0390 82.1425 82.3930 82.4449 82.5163 82.7569 82.8203 82.9989 83.3358 83.4095 83.5447 83.6457 83.8234 84.0329 84.1347 84.2786 84.4284 84.4935 84.6297 84.7371 84.7443 84.8009 84.9552 85.1361 85.2330 85.4405 85.4866 85.6131 85.6618 85.7518 86.0075 86.2068 86.3223 86.3712 86.5154 86.6531 86.7764 86.8643 87.0258 87.1863 87.4328 87.6218 87.7454 87.7722 87.8932 88.0268 88.1093 88.2306 88.3754 88.6239 88.6657 88.7851 88.8334 89.0267 89.1023 89.2390 89.3529 89.4544 89.5997 89.6786 89.8631 89.8848 90.0446 90.1744 90.4690 90.5847 90.6140 90.7673 91.0275 91.0638 91.2405 91.5648 91.8077 91.9104 91.9597 92.1630 92.2527 92.3343 92.5128 92.5794 92.6209 92.8077 92.8606 92.9558 92.9872 93.2762 93.3914 93.4080 93.4861 93.5692 93.6852 93.8914 93.9467 94.0501 94.2575 94.3256 94.4020 94.6073 94.8200 94.9004 94.9947 95.2072 95.3772 95.5318 95.6798 95.7628 95.8832 96.0714 96.1935 96.3247 96.5301 96.7777 96.7943 96.8670 97.0102 97.0757 97.2636 97.3622 97.4977 97.7041 97.7664 97.9003 98.0687 98.2159 98.3986 98.4970 98.6080 98.6730 98.8386 98.9564 99.0111 99.1340 99.2778 99.4597 99.6105 99.7545 99.7813 99.9124 100.2435 100.3343 100.4224 100.6470 100.8346 100.8928 101.1686 101.5456 101.9946 102.0913 102.2389 102.4187 102.4975 102.6433 102.8524 103.1396 103.2219 103.3604 103.7320 104.0450 104.2155 104.4773 104.5493 104.6440 104.7615 105.0165 105.0742 105.3409 105.3554 105.4930 105.5695 105.6225 105.7764 105.9888 106.1643 106.1815 106.3213 106.4387 106.5464 106.8331 106.9194 107.1256 107.2538 107.3559 107.6109 107.6517 107.7570 108.0931 108.1871 108.2873 108.5602 108.7574 108.8882 109.1744 109.2741 109.4695 109.5774 109.6033 109.8726 109.9999 110.1990 110.3396 110.4835 110.5759 110.6800 110.8575 110.9820 111.4186 111.4678 111.6286 111.7713 111.8619 112.1055 112.1847 112.4139 112.6647 113.0096 113.4263 113.5219 113.5850 113.6631 113.8046 114.0613 114.0912 114.2408 114.3616 114.6697 114.6849 114.8436 114.9896 115.0694 115.2590 115.4187 115.5629 115.7758 115.8371 116.0317 116.1612 116.2745 116.3284 116.3977 116.5977 116.6638 116.9684 117.0500 117.1349 117.2584 117.2596 117.5266 117.5987 117.7697 117.9719 118.0899 118.1290 118.3294 118.4047 118.5401 118.6520 118.8204 119.0659 119.1292 119.2445 119.3211 119.5770 119.6878 119.9254 120.0978 120.2127 120.3002 120.4286 120.6674 120.7813 120.9362 121.1112 121.2029 121.2797 121.3932 121.5328 121.8093 122.1294 122.3907 122.6917 122.8083 122.8308 122.9287 123.1825 123.4567 124.1933 124.3870 124.6436 124.8069 124.9926 125.4026 125.6743 125.8773 126.3643 126.4820 126.5722 126.8677 127.1381 127.3336 127.4508 127.5615 127.9954 128.1463 128.2607 128.4217 128.9093 129.2546 129.3183 129.3987 129.6273 129.6604 129.7919 130.0961 130.1121 130.2253 130.4380 130.4850 130.6974 130.7901 130.8694 131.1812 131.5484 131.6941 131.8162 132.1430 132.2818 132.5316 132.7871 132.9397 132.9989 133.0901 133.3512 133.5824 133.9930 134.0812 134.3468 134.6673 134.7087 135.2186 135.4053 135.4927 135.6367 136.0379 136.2517 136.7521 136.9787 136.9932 137.5456 137.6049 138.0581 138.1716 138.4107 138.6808 138.7329 139.3326 139.3653 139.6078 139.9708 140.2004 140.7988 141.3402 141.3721 141.8987 142.3257 142.5808 142.7127 143.1584 143.6806 143.9116 144.1849 144.3156 144.3318 144.4482 144.6113 144.6643 145.1568 145.3959 145.4391 145.6863 145.8921 146.1033 146.2625 146.3207 146.3477 146.8074 147.0296 147.4273 147.6978 147.7794 147.8858 148.1064 148.1467 148.4350 148.8479 148.9614 149.2753 149.4837 149.8585 150.0270 150.2487 150.3394 150.3844 150.6969 150.9005 151.1532 151.2310 152.1514 152.5702 152.5848 152.7852 152.9838 153.3029 153.5977 153.9025 154.2554 154.2969 154.9450 155.2521 155.5069 155.6728 155.8540 156.1004 156.2736 156.9119 156.9253 157.1718 157.3536 157.6814 157.7241 158.4532 158.9810 159.2201 159.6947 159.7389 160.0201 160.1743 160.4071 160.5261 161.2116 161.9470 162.3532 162.7332 163.1323 163.2889 163.4969 164.1595 165.4884 166.9279 167.9845 169.3814 169.8063 171.5953 172.1888 172.7791 172.9801 174.3848 176.3678 177.5785 178.3392 178.9892 180.4472 182.4224 185.2834 186.4163 186.8227 187.3470 189.0965 189.4683 191.9188 192.5958 193.8108 195.3117 196.6637 199.1591 201.9880 204.7700 206.3731 206.9527 618.1036 620.7967 626.2666 626.4577 630.5113 631.5537 632.3661 634.0999 634.3826 635.1182 636.2782 636.5114 636.8054 637.6125 640.9687 643.3017 646.4742 647.8029 649.6658 653.0361 657.1495 657.9536 876.6992 1200.9510 1213.3503 1214.7546</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">-0.297476 -0.482811 -0.339366 -0.104984 0.102022 0.099891 -0.111366 -0.302287 -0.286542 -0.282841 -0.301701 0.397015 0.437961 0.016855 -0.224692 -0.199910 -0.199084 0.241753 -0.120233 -0.233093 0.286569 -0.252530 -0.192103 -0.124388 -0.146449 -0.188383 0.087310 0.102186 0.096373 0.097864 0.096189 0.099631 0.093001 0.091903 0.100808 0.095019 0.102963 0.101067 0.097156 0.140228 0.148762 0.149908 0.162793 0.150709 0.149653 0.157882 0.161894 0.163465 0.161406</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">8.2975 8.4828 8.3394 7.1050 5.8980 5.9001 6.1114 6.3023 6.2865 6.2828 6.3017 5.6030 5.5620 5.9831 6.2247 6.1999 6.1991 5.7582 6.1202 6.2331 5.7134 6.2525 6.1921 6.1244 6.1464 6.1884 0.9127 0.8978 0.9036 0.9021 0.9038 0.9004 0.9070 0.9081 0.8992 0.9050 0.8970 0.8989 0.9028 0.8598 0.8512 0.8501 0.8372 0.8493 0.8503 0.8421 0.8381 0.8365 0.8386</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">-0.2975 -0.4828 -0.3394 -0.1050 0.1020 0.0999 -0.1114 -0.3023 -0.2865 -0.2828 -0.3017 0.3970 0.4380 0.0169 -0.2247 -0.1999 -0.1991 0.2418 -0.1202 -0.2331 0.2866 -0.2525 -0.1921 -0.1244 -0.1464 -0.1884 0.0873 0.1022 0.0964 0.0979 0.0962 0.0996 0.0930 0.0919 0.1008 0.0950 0.1030 0.1011 0.0972 0.1402 0.1488 0.1499 0.1628 0.1507 0.1497 0.1579 0.1619 0.1635 0.1614</array>
                     <array dataType="xsd:double" dictRef="o:va" size="49">2.1237 2.0192 2.0676 3.1078 3.6918 3.7113 3.9124 3.9043 3.9111 3.9072 3.9132 4.0984 3.7100 3.5845 4.0770 3.9591 3.9497 3.7614 3.9025 4.0103 3.6787 4.0095 3.9006 3.8781 3.8841 3.9007 1.0321 0.9991 1.0116 0.9986 1.0021 0.9984 1.0053 1.0056 0.9987 1.0024 0.9988 0.9981 1.0121 1.0178 1.0117 1.0064 0.9881 1.0039 1.0068 0.9967 0.9878 0.9887 0.9894</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="49">2.1237 2.0192 2.0676 3.1078 3.6918 3.7113 3.9124 3.9043 3.9111 3.9072 3.9132 4.0984 3.7100 3.5845 4.0770 3.9591 3.9497 3.7614 3.9025 4.0103 3.6787 4.0095 3.9006 3.8781 3.8841 3.9007 1.0321 0.9991 1.0116 0.9986 1.0021 0.9984 1.0053 1.0056 0.9987 1.0024 0.9988 0.9981 1.0121 1.0178 1.0117 1.0064 0.9881 1.0039 1.0068 0.9967 0.9878 0.9887 0.9894</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">1.1261 0.8410 1.8280 0.9552 0.9225 3.0540 0.9494 0.8939 0.9248 0.9317 0.8558 0.9330 0.9414 1.0295 1.0451 0.9926 1.0015 0.9893 0.9906 0.9971 0.9937 0.9929 0.9955 0.9906 0.9917 0.9893 0.9961 0.8889 0.9272 0.9806 1.3428 1.3554 1.4029 0.9558 1.4289 0.9821 1.3817 1.4395 0.9805 0.9821 1.3867 1.3443 1.4289 0.9837 1.4173 0.9718 1.4051 0.9779 1.4096 0.9763 0.9821</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">-0.023745332</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1132.708097279243</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">28.99440 -27.87296 1.12144 9.75224 -9.83951 -0.08727 -10.54051 9.50386 -1.03666</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.52968</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.88813</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
