<?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="0.560932"
                        y3="1.50137"
                        z3="0.036857"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.889471"
                        y3="1.749611"
                        z3="-1.734247"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.572322"
                        y3="-2.585999"
                        z3="0.62832"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.37397"
                        y3="2.640038"
                        z3="-2.514315"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.093575"
                        y3="2.015026"
                        z3="0.572117"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.763531"
                        y3="3.407931"
                        z3="0.142694"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.626371"
                        y3="2.44225"
                        z3="0.457433"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.676106"
                        y3="1.020009"
                        z3="-0.403818"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.584686"
                        y3="1.750077"
                        z3="1.97768"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.916784"
                        y3="4.553962"
                        z3="1.120289"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.040536"
                        y3="3.871291"
                        z3="-1.269549"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.717555"
                        y3="1.885865"
                        z3="-0.546931"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.424437"
                        y3="0.909868"
                        z3="-0.792193"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.543929"
                        y3="0.42198"
                        z3="0.094537"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.93588"
                        y3="1.892735"
                        z3="-1.756625"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.00401"
                        y3="-0.877547"
                        z3="-0.061398"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.107266"
                        y3="1.26815"
                        z3="1.042845"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.034252"
                        y3="-1.336076"
                        z3="0.752032"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.133524"
                        y3="0.795043"
                        z3="1.844506"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.597992"
                        y3="-0.504797"
                        z3="1.7095"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.795876"
                        y3="-3.629861"
                        z3="0.179305"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.31089"
                        y3="-4.423009"
                        z3="-0.834103"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.568645"
                        y3="-3.920415"
                        z3="0.761265"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.587134"
                        y3="-5.525768"
                        z3="-1.267805"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.851329"
                        y3="-5.01863"
                        z3="0.310121"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.354703"
                        y3="-5.823845"
                        z3="-0.703905"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.142111"
                        y3="2.608205"
                        z3="1.413413"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.439291"
                        y3="0.002586"
                        z3="-0.08758"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.333768"
                        y3="1.129587"
                        z3="-1.428439"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.763899"
                        y3="1.112193"
                        z3="-0.411682"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.11191"
                        y3="2.380336"
                        z3="2.727865"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.390417"
                        y3="0.712737"
                        z3="2.256027"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.663186"
                        y3="1.909595"
                        z3="2.0392"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.34401"
                        y3="5.416814"
                        z3="0.77558"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.570049"
                        y3="4.318196"
                        z3="2.124402"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.962228"
                        y3="4.860994"
                        z3="1.189578"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.078426"
                        y3="3.082551"
                        z3="-2.013478"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.289347"
                        y3="4.594912"
                        z3="-1.590357"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.006525"
                        y3="4.379601"
                        z3="-1.289555"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.010649"
                        y3="0.075031"
                        z3="-1.365966"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.560125"
                        y3="-1.517946"
                        z3="-0.81364"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.755304"
                        y3="2.285138"
                        z3="1.158613"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.575731"
                        y3="1.441854"
                        z3="2.590174"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.396907"
                        y3="-0.872334"
                        z3="2.340647"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.270075"
                        y3="-4.183421"
                        z3="-1.275072"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.175594"
                        y3="-3.303579"
                        z3="1.559787"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.989463"
                        y3="-6.147453"
                        z3="-2.056723"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.105124"
                        y3="-5.247964"
                        z3="0.761087"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.791268"
                        y3="-6.680486"
                        z3="-1.048642"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a13" 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 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" 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 a43" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
               </bondArray>
               <formula concise="C22H23NO3">
                  <atomArray count="22 23 1 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.24029999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49nOO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.5609,1.5014,.0369;1.8895,1.7496,-1.7342;-3.5723,-2.586,.6283;-1.374,2.64,-2.5143;4.0936,2.015,.5721;3.7635,3.4079,.1427;2.6264,2.4423,.4574;4.6761,1.02,-.4038;4.5847,1.7501,1.9777;3.9168,4.554,1.1203;4.0405,3.8713,-1.2695;1.7176,1.8859,-.5469;-.4244,.9099,-.7922;-1.5439,.422,.0945;-.9359,1.8927,-1.7566;-2.004,-.8775,-.0614;-2.1073,1.2682,1.0428;-3.0343,-1.3361,.752;-3.1335,.795,1.8445;-3.598,-.5048,1.7095;-2.7959,-3.6299,.1793;-3.3109,-4.423,-.8341;-1.5686,-3.9204,.7613;-2.5871,-5.5258,-1.2678;-.8513,-5.0186,.3101;-1.3547,-5.8238,-.7039;2.1421,2.6082,1.4134;4.4393,.0026,-.0876;4.3338,1.1296,-1.4284;5.7639,1.1122,-.4117;4.1119,2.3803,2.7279;4.3904,.7127,2.256;5.6632,1.9096,2.0392;3.344,5.4168,.7756;3.57,4.3182,2.1244;4.9622,4.861,1.1896;4.0784,3.0826,-2.0135;3.2893,4.5949,-1.5904;5.0065,4.3796,-1.2896;-.0106,.075,-1.366;-1.5601,-1.5179,-.8136;-1.7553,2.2851,1.1586;-3.5757,1.4419,2.5902;-4.3969,-.8723,2.3406;-4.2701,-4.1834,-1.2751;-1.1756,-3.3036,1.5598;-2.9895,-6.1475,-2.0567;.1051,-5.248,.7611;-.7913,-6.6805,-1.0486;</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">2183.4399683200 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">7.319e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.294 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">0.242 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.541 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="0.56093164"
                                 y3="1.50136996"
                                 z3="0.03685694">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.88947066"
                                 y3="1.74961063"
                                 z3="-1.73424724">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.57232177"
                                 y3="-2.58599916"
                                 z3="0.62832011">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.37396967"
                                 y3="2.64003819"
                                 z3="-2.51431518">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.09357504"
                                 y3="2.01502617"
                                 z3="0.57211741">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.76353106"
                                 y3="3.40793116"
                                 z3="0.14269416">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.6263713"
                                 y3="2.4422496"
                                 z3="0.45743307">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.67610612"
                                 y3="1.02000866"
                                 z3="-0.40381813">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.58468554"
                                 y3="1.75007653"
                                 z3="1.97767993">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.916784"
                                 y3="4.55396234"
                                 z3="1.12028906">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.04053556"
                                 y3="3.87129077"
                                 z3="-1.26954852">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.71755487"
                                 y3="1.88586494"
                                 z3="-0.54693134">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.42443734"
                                 y3="0.90986842"
                                 z3="-0.79219261">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.54392894"
                                 y3="0.42197979"
                                 z3="0.09453661">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.93588007"
                                 y3="1.89273505"
                                 z3="-1.75662478">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.00400971"
                                 y3="-0.87754732"
                                 z3="-0.06139771">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.1072664"
                                 y3="1.26814968"
                                 z3="1.04284466">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.03425214"
                                 y3="-1.33607622"
                                 z3="0.75203233">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.13352389"
                                 y3="0.79504284"
                                 z3="1.84450552">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.59799198"
                                 y3="-0.50479734"
                                 z3="1.70950045">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.79587613"
                                 y3="-3.6298609"
                                 z3="0.1793054">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.31089014"
                                 y3="-4.42300928"
                                 z3="-0.83410263">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.568645"
                                 y3="-3.92041452"
                                 z3="0.76126508">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.58713445"
                                 y3="-5.52576827"
                                 z3="-1.26780465">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.85132941"
                                 y3="-5.0186304"
                                 z3="0.31012104">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.35470339"
                                 y3="-5.82384547"
                                 z3="-0.70390546">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.14211143"
                                 y3="2.60820504"
                                 z3="1.41341251">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.43929094"
                                 y3="0.00258569"
                                 z3="-0.08758009">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.33376835"
                                 y3="1.1295868"
                                 z3="-1.42843886">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.76389866"
                                 y3="1.11219283"
                                 z3="-0.41168205">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.1119099"
                                 y3="2.38033599"
                                 z3="2.72786485">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.39041705"
                                 y3="0.71273689"
                                 z3="2.25602718">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.6631858"
                                 y3="1.90959456"
                                 z3="2.03919967">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.34400964"
                                 y3="5.41681363"
                                 z3="0.77558041">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.57004934"
                                 y3="4.31819606"
                                 z3="2.12440223">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.96222754"
                                 y3="4.86099412"
                                 z3="1.1895776">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.07842561"
                                 y3="3.08255059"
                                 z3="-2.01347844">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.28934748"
                                 y3="4.59491187"
                                 z3="-1.59035716">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.00652485"
                                 y3="4.379601"
                                 z3="-1.28955503">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.01064911"
                                 y3="0.07503051"
                                 z3="-1.36596645">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.56012547"
                                 y3="-1.51794561"
                                 z3="-0.81364046">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.75530369"
                                 y3="2.28513753"
                                 z3="1.15861312">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.57573072"
                                 y3="1.44185401"
                                 z3="2.59017431">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.39690728"
                                 y3="-0.87233406"
                                 z3="2.34064657">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.27007479"
                                 y3="-4.18342136"
                                 z3="-1.27507176">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.17559354"
                                 y3="-3.3035788"
                                 z3="1.55978678">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.98946289"
                                 y3="-6.14745292"
                                 z3="-2.05672313">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.1051243"
                                 y3="-5.24796441"
                                 z3="0.76108715">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.79126831"
                                 y3="-6.68048572"
                                 z3="-1.04864156">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" 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 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" 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 a43" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                        </bondArray>
                        <formula concise="C22H23NO3">
                           <atomArray count="22 23 1 3" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.24029999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49nOO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.5609,1.5014,.0369;1.8895,1.7496,-1.7342;-3.5723,-2.586,.6283;-1.374,2.64,-2.5143;4.0936,2.015,.5721;3.7635,3.4079,.1427;2.6264,2.4422,.4574;4.6761,1.02,-.4038;4.5847,1.7501,1.9777;3.9168,4.554,1.1203;4.0405,3.8713,-1.2695;1.7176,1.8859,-.5469;-.4244,.9099,-.7922;-1.5439,.422,.0945;-.9359,1.8927,-1.7566;-2.004,-.8775,-.0614;-2.1073,1.2681,1.0428;-3.0343,-1.3361,.752;-3.1335,.795,1.8445;-3.598,-.5048,1.7095;-2.7959,-3.6299,.1793;-3.3109,-4.423,-.8341;-1.5686,-3.9204,.7613;-2.5871,-5.5258,-1.2678;-.8513,-5.0186,.3101;-1.3547,-5.8238,-.7039;2.1421,2.6082,1.4134;4.4393,.0026,-.0876;4.3338,1.1296,-1.4284;5.7639,1.1122,-.4117;4.1119,2.3803,2.7279;4.3904,.7127,2.256;5.6632,1.9096,2.0392;3.344,5.4168,.7756;3.57,4.3182,2.1244;4.9622,4.861,1.1896;4.0784,3.0826,-2.0135;3.2893,4.5949,-1.5904;5.0065,4.3796,-1.2896;-.0106,.075,-1.366;-1.5601,-1.5179,-.8136;-1.7553,2.2851,1.1586;-3.5757,1.4419,2.5902;-4.3969,-.8723,2.3406;-4.2701,-4.1834,-1.2751;-1.1756,-3.3036,1.5598;-2.9895,-6.1475,-2.0567;.1051,-5.248,.7611;-.7913,-6.6805,-1.0486;</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="0.560932"
                        y3="1.50137"
                        z3="0.036857"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.889471"
                        y3="1.749611"
                        z3="-1.734247"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.572322"
                        y3="-2.585999"
                        z3="0.62832"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.37397"
                        y3="2.640038"
                        z3="-2.514315"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.093575"
                        y3="2.015026"
                        z3="0.572117"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.763531"
                        y3="3.407931"
                        z3="0.142694"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.626371"
                        y3="2.44225"
                        z3="0.457433"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.676106"
                        y3="1.020009"
                        z3="-0.403818"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.584686"
                        y3="1.750077"
                        z3="1.97768"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.916784"
                        y3="4.553962"
                        z3="1.120289"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.040536"
                        y3="3.871291"
                        z3="-1.269549"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.717555"
                        y3="1.885865"
                        z3="-0.546931"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.424437"
                        y3="0.909868"
                        z3="-0.792193"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.543929"
                        y3="0.42198"
                        z3="0.094537"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.93588"
                        y3="1.892735"
                        z3="-1.756625"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.00401"
                        y3="-0.877547"
                        z3="-0.061398"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.107266"
                        y3="1.26815"
                        z3="1.042845"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.034252"
                        y3="-1.336076"
                        z3="0.752032"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.133524"
                        y3="0.795043"
                        z3="1.844506"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.597992"
                        y3="-0.504797"
                        z3="1.7095"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.795876"
                        y3="-3.629861"
                        z3="0.179305"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.31089"
                        y3="-4.423009"
                        z3="-0.834103"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.568645"
                        y3="-3.920415"
                        z3="0.761265"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.587134"
                        y3="-5.525768"
                        z3="-1.267805"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.851329"
                        y3="-5.01863"
                        z3="0.310121"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.354703"
                        y3="-5.823845"
                        z3="-0.703905"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.142111"
                        y3="2.608205"
                        z3="1.413413"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.439291"
                        y3="0.002586"
                        z3="-0.08758"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.333768"
                        y3="1.129587"
                        z3="-1.428439"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.763899"
                        y3="1.112193"
                        z3="-0.411682"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.11191"
                        y3="2.380336"
                        z3="2.727865"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.390417"
                        y3="0.712737"
                        z3="2.256027"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.663186"
                        y3="1.909595"
                        z3="2.0392"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.34401"
                        y3="5.416814"
                        z3="0.77558"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.570049"
                        y3="4.318196"
                        z3="2.124402"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.962228"
                        y3="4.860994"
                        z3="1.189578"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.078426"
                        y3="3.082551"
                        z3="-2.013478"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.289347"
                        y3="4.594912"
                        z3="-1.590357"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.006525"
                        y3="4.379601"
                        z3="-1.289555"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.010649"
                        y3="0.075031"
                        z3="-1.365966"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.560125"
                        y3="-1.517946"
                        z3="-0.81364"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.755304"
                        y3="2.285138"
                        z3="1.158613"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.575731"
                        y3="1.441854"
                        z3="2.590174"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.396907"
                        y3="-0.872334"
                        z3="2.340647"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.270075"
                        y3="-4.183421"
                        z3="-1.275072"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.175594"
                        y3="-3.303579"
                        z3="1.559787"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.989463"
                        y3="-6.147453"
                        z3="-2.056723"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.105124"
                        y3="-5.247964"
                        z3="0.761087"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.791268"
                        y3="-6.680486"
                        z3="-1.048642"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a13" 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 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" 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 a43" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
               </bondArray>
               <formula concise="C22H23NO3">
                  <atomArray count="22 23 1 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.24029999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49nOO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.5609,1.5014,.0369;1.8895,1.7496,-1.7342;-3.5723,-2.586,.6283;-1.374,2.64,-2.5143;4.0936,2.015,.5721;3.7635,3.4079,.1427;2.6264,2.4423,.4574;4.6761,1.02,-.4038;4.5847,1.7501,1.9777;3.9168,4.554,1.1203;4.0405,3.8713,-1.2695;1.7176,1.8859,-.5469;-.4244,.9099,-.7922;-1.5439,.422,.0945;-.9359,1.8927,-1.7566;-2.004,-.8775,-.0614;-2.1073,1.2682,1.0428;-3.0343,-1.3361,.752;-3.1335,.795,1.8445;-3.598,-.5048,1.7095;-2.7959,-3.6299,.1793;-3.3109,-4.423,-.8341;-1.5686,-3.9204,.7613;-2.5871,-5.5258,-1.2678;-.8513,-5.0186,.3101;-1.3547,-5.8238,-.7039;2.1421,2.6082,1.4134;4.4393,.0026,-.0876;4.3338,1.1296,-1.4284;5.7639,1.1122,-.4117;4.1119,2.3803,2.7279;4.3904,.7127,2.256;5.6632,1.9096,2.0392;3.344,5.4168,.7756;3.57,4.3182,2.1244;4.9622,4.861,1.1896;4.0784,3.0826,-2.0135;3.2893,4.5949,-1.5904;5.0065,4.3796,-1.2896;-.0106,.075,-1.366;-1.5601,-1.5179,-.8136;-1.7553,2.2851,1.1586;-3.5757,1.4419,2.5902;-4.3969,-.8723,2.3406;-4.2701,-4.1834,-1.2751;-1.1756,-3.3036,1.5598;-2.9895,-6.1475,-2.0567;.1051,-5.248,.7611;-.7913,-6.6805,-1.0486;</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">2904</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2472.6597</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1435.1880</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">0.4s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1132.68480087</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2183.43996832</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3316.12476919</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5875.70209983</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2559.57733064</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03623200</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2260.33225816</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1127.64745729</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00446713</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">92.999941785037</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">92.999941785037</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">185.999883570074</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-110.657656360590</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">-525.1216 -524.6647 -523.3306 -392.8817 -283.6223 -282.7694 -281.7303 -281.5293 -281.2488 -280.5473 -280.2810 -280.2247 -280.0159 -279.9583 -279.9376 -279.8545 -279.8508 -279.8346 -279.8242 -279.7957 -279.7611 -279.6677 -279.1347 -279.1300 -279.1280 -279.1042 -34.0561 -32.9570 -31.4432 -28.3972 -27.4140 -27.1797 -26.6816 -25.3575 -24.1158 -23.6992 -23.6742 -23.6039 -23.0347 -22.5105 -22.1292 -21.2962 -20.8218 -20.5817 -19.9583 -19.6778 -19.0859 -18.7518 -18.0797 -17.4395 -16.9801 -16.8559 -16.7456 -16.2099 -16.1221 -16.0292 -15.8185 -15.5454 -15.2926 -15.0561 -14.8326 -14.7308 -14.5787 -14.3053 -14.1191 -13.9996 -13.8320 -13.7791 -13.5067 -13.3634 -13.1919 -13.1616 -13.0412 -12.8516 -12.7439 -12.7315 -12.6095 -12.5563 -12.5302 -12.4279 -12.3230 -12.2037 -11.8534 -11.6731 -11.6398 -11.2919 -10.6040 -9.9435 -9.8075 -9.6988 -9.4693 -9.4007 -8.5531 1.0130 1.3784 1.7038 1.8915 1.9234 2.6124 2.9494 3.1905 3.7126 3.9120 4.0813 4.1912 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17.4282 17.5029 17.7201 17.7956 17.9877 18.0514 18.1515 18.2983 18.5494 18.6978 18.9774 19.1717 19.2777 19.4690 19.8107 19.8603 19.9294 20.0300 20.1378 20.2493 20.4206 20.5524 20.6717 20.6900 20.7642 20.9188 21.1981 21.3027 21.3864 21.4398 21.6886 21.8437 22.0185 22.0878 22.2579 22.4216 22.6151 22.7629 22.9517 23.0657 23.2985 23.3354 23.5242 23.5413 23.6628 23.8004 24.0029 24.1957 24.3269 24.4027 24.6043 24.6928 24.7503 24.8808 24.9480 25.1377 25.4005 25.5263 25.6917 25.8066 26.1862 26.2957 26.4418 26.6925 26.7492 26.8836 26.9864 27.1955 27.3285 27.3681 27.5441 27.6781 27.7433 27.9502 28.1040 28.1720 28.4493 28.5389 28.6104 28.8239 28.8991 28.9863 29.1134 29.1629 29.2366 29.4275 29.4565 29.6668 29.7068 30.0818 30.1693 30.2442 30.3330 30.5523 30.6659 30.7629 30.8791 31.0405 31.2971 31.3632 31.4909 31.5613 31.6987 32.1035 32.2850 32.3403 32.4306 32.5386 32.6425 32.7743 32.8717 32.9939 33.1253 33.3565 33.5494 33.7677 33.9572 34.0523 34.1673 34.1935 34.4453 34.5030 34.6445 34.7645 34.9161 35.1262 35.1924 35.2494 35.5126 35.6107 35.7005 35.8096 35.9076 35.9977 36.3869 36.4388 36.5786 36.6427 36.8684 36.9147 37.1649 37.4005 37.4831 37.5530 37.6105 37.7202 37.8185 38.0164 38.1018 38.1648 38.2826 38.4111 38.4686 38.5158 38.6254 38.6955 38.8443 38.9974 39.0338 39.2069 39.3894 39.4884 39.5871 39.7490 39.8764 40.0689 40.1351 40.3781 40.4859 40.7095 40.7225 40.8769 40.9932 41.2162 41.5715 41.6583 41.9220 41.9830 42.1856 42.3317 42.4836 42.5585 42.7067 42.8437 43.0088 43.1920 43.3449 43.4046 43.5352 43.6383 43.7229 43.9072 44.0425 44.1303 44.2489 44.3599 44.5036 44.5821 44.6392 44.8891 44.9861 45.0967 45.2447 45.4281 45.6280 45.6979 45.8855 45.9898 46.0868 46.1199 46.2405 46.3693 46.3984 46.4862 46.6112 46.8148 47.0150 47.1192 47.2737 47.4426 47.5921 47.8849 48.0338 48.1078 48.3911 48.5358 48.7179 48.8409 48.9063 49.0853 49.3810 49.4618 49.6606 49.9609 50.1934 50.2682 50.5003 50.6642 50.8295 51.1692 51.3098 51.3760 51.4701 52.1501 52.2770 52.4188 52.8277 53.1113 53.2119 53.4908 53.6219 53.7446 53.9793 54.2424 54.3782 54.8623 55.0283 55.3037 55.7159 55.8886 56.0828 56.2139 56.2670 56.5499 56.7834 56.9352 57.1019 57.3329 57.6495 57.7316 58.0609 58.1066 58.2344 58.8549 58.9749 59.4363 59.5900 59.7987 60.0716 60.3391 60.6116 60.7983 61.0130 61.4838 61.6485 62.1770 62.3870 62.7654 63.1285 63.4235 63.5858 63.7916 63.9817 64.2471 64.4527 64.4924 64.9292 65.0294 65.1723 65.2412 65.4449 65.5704 65.8363 66.1105 66.1565 66.3354 66.6246 67.1004 67.2551 67.2993 67.7195 67.7560 67.9816 68.2369 68.4425 68.6432 68.8598 69.3151 69.4425 69.7004 70.0880 70.5781 71.4613 71.5951 71.7260 71.7701 72.0797 72.3179 72.4310 72.6050 72.7521 72.8698 73.1279 73.3500 73.7746 73.8978 74.0729 74.4230 74.5150 74.7565 74.8310 75.1325 75.2572 75.4666 75.7354 75.9704 76.1194 76.3460 76.4144 76.5165 76.6544 76.8704 76.9789 77.0837 77.2483 77.4685 77.5440 77.7884 77.9269 78.0315 78.2313 78.2511 78.5529 78.6334 78.7216 78.9288 78.9402 79.1640 79.3273 79.3870 79.6247 79.7226 79.7495 79.8658 79.9154 80.2291 80.2633 80.3426 80.5105 80.6203 80.8613 80.9839 81.1221 81.3221 81.4759 81.6553 81.7709 81.9212 82.0294 82.2543 82.3188 82.3853 82.5522 82.6442 82.9409 83.0598 83.1319 83.2608 83.4101 83.5300 83.6455 83.8461 84.0772 84.1125 84.2763 84.3288 84.4819 84.5430 84.7237 84.8282 84.8865 85.1564 85.2607 85.4190 85.4620 85.5903 85.7402 85.7812 86.0015 86.1717 86.2634 86.2988 86.4772 86.6191 86.7051 86.8544 86.9530 87.1880 87.3000 87.5036 87.5810 87.6694 87.8389 87.9364 88.0854 88.2740 88.4114 88.5032 88.5488 88.7008 88.7252 88.9067 89.1103 89.1851 89.3476 89.3922 89.4532 89.5756 89.6392 89.7579 90.0335 90.1150 90.2024 90.3523 90.4839 90.8023 90.9675 91.0989 91.2695 91.5331 91.7192 91.7891 91.9451 92.0434 92.1304 92.2213 92.3996 92.5639 92.5936 92.6690 92.8854 92.9252 92.9921 93.1659 93.3633 93.4389 93.4812 93.4871 93.5983 93.8012 93.8614 93.9811 94.0807 94.1807 94.4892 94.5381 94.7454 94.8526 95.0221 95.1148 95.2919 95.3410 95.4794 95.5541 95.8468 96.0009 96.2120 96.3381 96.5169 96.6287 96.7251 96.8020 96.9218 97.0837 97.3011 97.4559 97.5422 97.6963 97.7946 97.9568 98.0009 98.2079 98.3327 98.4352 98.5583 98.6403 98.7425 98.8668 99.0148 99.1214 99.2290 99.3236 99.5305 99.6876 99.8320 100.0963 100.4192 100.4880 100.6395 100.7001 100.8174 100.9526 101.1135 101.3778 101.8537 102.1149 102.1558 102.3800 102.6117 102.7061 102.8529 103.0688 103.1518 103.2868 103.7029 103.9097 104.0589 104.2862 104.3482 104.6615 104.7034 104.8864 105.0212 105.3252 105.4904 105.5794 105.6491 105.7421 105.8620 105.9244 106.0758 106.1195 106.2379 106.4565 106.5594 106.6808 106.6934 107.0044 107.1847 107.2761 107.4908 107.6069 107.6967 107.8277 107.9052 108.1780 108.3150 108.7245 108.9502 108.9718 109.1361 109.3953 109.4465 109.6282 109.8284 110.0363 110.1127 110.3246 110.4646 110.5606 110.6699 110.9211 111.0119 111.3574 111.4477 111.7181 111.7430 112.0127 112.1213 112.3587 112.4529 112.6885 112.9214 113.0269 113.1978 113.3983 113.5545 113.6697 113.7707 114.0135 114.0674 114.3447 114.4945 114.6058 114.6979 114.8400 115.0157 115.1134 115.3463 115.4652 115.6933 115.8243 115.9047 116.0227 116.2618 116.2810 116.4449 116.6319 116.7534 116.8146 117.0762 117.1729 117.3029 117.3827 117.5509 117.6648 117.8292 117.8940 118.0877 118.2284 118.3399 118.4006 118.4746 118.5191 118.7007 118.8003 118.9054 119.1434 119.3617 119.5234 119.5640 119.6507 120.0407 120.1535 120.2654 120.3110 120.4569 120.7367 120.8926 120.9952 121.2243 121.2826 121.3304 121.4301 121.5442 121.9250 122.0753 122.2278 122.6813 122.7412 122.9702 123.2258 123.6379 124.2354 124.4093 124.6570 124.8561 125.1316 125.5715 125.8803 126.0259 126.2628 126.3235 126.4414 126.7561 126.9067 127.3474 127.4685 127.6046 127.9822 128.0772 128.1016 128.2256 128.8273 129.0801 129.2443 129.3310 129.4600 129.7946 129.8983 130.0009 130.2029 130.3526 130.4344 130.5259 130.6532 130.8039 131.0824 131.2249 131.3398 131.6140 131.7550 131.8949 132.3142 132.5367 132.7906 132.8263 132.9696 133.1391 133.5871 133.7460 134.0564 134.2121 134.3696 134.6976 135.0024 135.0540 135.3533 135.4701 135.7403 136.0163 136.2233 136.4265 136.8926 137.2694 137.5507 137.7025 137.8885 137.9840 138.4960 138.5658 138.6791 139.2696 139.3799 139.6426 139.9607 140.6477 141.1093 141.2685 141.4027 141.8573 142.2197 142.4597 142.9062 143.2548 143.5282 143.6908 143.9995 144.2103 144.2788 144.2815 144.3667 144.5432 144.8103 145.2500 145.4943 145.6483 145.7198 145.9677 146.1386 146.2858 146.3059 146.4227 146.9866 147.4176 147.4611 147.7031 148.0504 148.2037 148.4028 148.5679 148.7358 148.9293 149.1730 149.4725 149.5530 150.1647 150.2388 150.2708 150.3967 150.7746 150.9064 151.0855 151.2575 152.0682 152.3917 152.4505 152.7137 152.9575 153.1775 153.6015 153.7611 154.3929 154.4147 154.8162 155.0705 155.5875 155.6914 155.7024 156.1658 156.3028 156.5856 157.1327 157.2769 157.3930 157.6867 158.3592 158.4967 159.1986 159.3287 159.6686 159.7960 159.9938 160.1418 160.2424 160.6095 161.4693 161.7231 162.1898 162.9384 162.9724 163.4342 163.4838 164.4912 166.2285 167.3997 167.8373 169.0332 170.1054 171.5827 172.2998 172.6098 172.7146 174.4998 176.3459 177.2760 178.0248 178.4038 180.7548 182.5019 185.1656 186.7262 187.0185 187.2743 189.1038 189.5690 191.8708 192.5713 193.5335 195.5258 196.4023 199.1894 201.6604 205.3595 206.3316 207.2507 618.3536 619.7863 626.2113 626.4482 630.3760 631.5047 631.9982 633.9480 634.1769 635.1284 636.1363 636.5572 636.7760 637.5067 641.3698 643.0408 646.4541 647.8875 649.7204 652.9782 657.2145 657.9742 876.8748 1200.6624 1212.3639 1214.7187</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">-0.291092 -0.478938 -0.338744 -0.106181 0.096078 0.107070 -0.116938 -0.299532 -0.281887 -0.285795 -0.304548 0.405127 0.426931 -0.010878 -0.231448 -0.157888 -0.224226 0.259587 -0.141208 -0.219322 0.269009 -0.237052 -0.187765 -0.130853 -0.146697 -0.181300 0.089547 0.101268 0.096518 0.103168 0.092782 0.096336 0.099879 0.096223 0.092876 0.099302 0.096458 0.102406 0.098916 0.131813 0.145897 0.151651 0.162154 0.150890 0.149878 0.162198 0.161973 0.163798 0.162555</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">8.2911 8.4789 8.3387 7.1062 5.9039 5.8929 6.1169 6.2995 6.2819 6.2858 6.3045 5.5949 5.5731 6.0109 6.2314 6.1579 6.2242 5.7404 6.1412 6.2193 5.7310 6.2371 6.1878 6.1309 6.1467 6.1813 0.9105 0.8987 0.9035 0.8968 0.9072 0.9037 0.9001 0.9038 0.9071 0.9007 0.9035 0.8976 0.9011 0.8682 0.8541 0.8483 0.8378 0.8491 0.8501 0.8378 0.8380 0.8362 0.8374</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">-0.2911 -0.4789 -0.3387 -0.1062 0.0961 0.1071 -0.1169 -0.2995 -0.2819 -0.2858 -0.3045 0.4051 0.4269 -0.0109 -0.2314 -0.1579 -0.2242 0.2596 -0.1412 -0.2193 0.2690 -0.2371 -0.1878 -0.1309 -0.1467 -0.1813 0.0895 0.1013 0.0965 0.1032 0.0928 0.0963 0.0999 0.0962 0.0929 0.0993 0.0965 0.1024 0.0989 0.1318 0.1459 0.1517 0.1622 0.1509 0.1499 0.1622 0.1620 0.1638 0.1626</array>
                     <array dataType="xsd:double" dictRef="o:va" size="49">2.1510 2.0182 2.0665 3.1101 3.7223 3.6880 3.9344 3.9102 3.9050 3.9094 3.9065 4.0796 3.7226 3.7420 4.0202 3.9199 3.9765 3.7446 3.9280 3.9945 3.6861 4.0082 3.9217 3.8799 3.8854 3.8953 1.0286 1.0001 1.0124 0.9978 1.0050 1.0026 0.9990 1.0017 1.0055 0.9987 1.0105 0.9993 0.9984 1.0227 1.0069 1.0105 0.9888 1.0044 1.0060 0.9945 0.9881 0.9888 0.9890</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="49">2.1510 2.0182 2.0665 3.1101 3.7223 3.6880 3.9344 3.9102 3.9050 3.9094 3.9065 4.0796 3.7226 3.7420 4.0202 3.9199 3.9765 3.7446 3.9280 3.9945 3.6861 4.0082 3.9217 3.8799 3.8854 3.8953 1.0286 1.0001 1.0124 0.9978 1.0050 1.0026 0.9990 1.0017 1.0055 0.9987 1.0105 0.9993 0.9984 1.0227 1.0069 1.0105 0.9888 1.0044 1.0060 0.9945 0.9881 0.9888 0.9890</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">1.1224 0.8894 1.8233 0.9720 0.9014 3.0528 0.9480 0.8586 0.9408 0.9356 0.9027 0.9299 0.9236 1.0319 1.0457 0.9912 0.9954 0.9899 0.9923 0.9913 0.9939 0.9903 0.9944 0.9971 1.0012 0.9927 0.9888 0.8974 0.8905 0.9760 1.3888 1.3624 1.3651 0.9498 1.4501 0.9770 1.3822 1.4309 0.9812 0.9829 1.3941 1.3563 1.4223 0.9832 1.4212 0.9703 1.4072 0.9778 1.4067 0.9761 0.9810</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">-0.022850254</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1132.707651125409</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">32.52021 -31.13548 1.38473 11.48684 -12.71148 -1.22463 7.35149 -5.06448 2.28701</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.94068</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.47462</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
