<?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="3">1 2 3</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="3">11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="3">5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O C 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 H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="52">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.752497"
                        y3="1.138359"
                        z3="-0.48093"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.767933"
                        y3="1.711016"
                        z3="0.278631"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.333611"
                        y3="0.884759"
                        z3="0.012363"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.731272"
                        y3="-1.644221"
                        z3="-1.052706"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.562673"
                        y3="-1.668993"
                        z3="0.430661"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.382873"
                        y3="-0.557891"
                        z3="-0.227186"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.707518"
                        y3="-2.635856"
                        z3="-1.646907"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.552454"
                        y3="-1.387492"
                        z3="-1.960611"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.26004"
                        y3="-1.414196"
                        z3="1.096411"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.005099"
                        y3="0.868653"
                        z3="-0.11724"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.116349"
                        y3="-0.906679"
                        z3="2.321943"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.238444"
                        y3="-0.755172"
                        z3="2.944685"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.267103"
                        y3="-0.462229"
                        z3="3.172907"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.300613"
                        y3="2.477734"
                        z3="-0.309621"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.141451"
                        y3="2.531856"
                        z3="-0.71861"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.055863"
                        y3="1.643594"
                        z3="-0.162145"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.57875"
                        y3="3.485551"
                        z3="-1.628016"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.390989"
                        y3="1.707406"
                        z3="-0.532081"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.920195"
                        y3="3.55498"
                        z3="-1.975005"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.83125"
                        y3="2.66181"
                        z3="-1.439173"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.089147"
                        y3="-0.447371"
                        z3="0.154127"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.309938"
                        y3="-1.17158"
                        z3="-0.740686"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.702427"
                        y3="-1.085989"
                        z3="1.224255"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.138911"
                        y3="-2.533816"
                        z3="-0.545567"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.529923"
                        y3="-2.449576"
                        z3="1.400299"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.741054"
                        y3="-3.180189"
                        z3="0.523558"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.189448"
                        y3="-2.388799"
                        z3="0.951897"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.454853"
                        y3="-0.660373"
                        z3="-0.102512"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.106592"
                        y3="-2.270584"
                        z3="-2.594867"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.55286"
                        y3="-2.824289"
                        z3="-0.983935"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.218389"
                        y3="-3.592942"
                        z3="-1.837166"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.775104"
                        y3="-0.775579"
                        z3="-1.514217"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.873585"
                        y3="-0.89411"
                        z3="-2.879218"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.104907"
                        y3="-2.343355"
                        z3="-2.242589"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.364793"
                        y3="-1.713508"
                        z3="0.559787"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.298732"
                        y3="-1.302799"
                        z3="3.88875"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.448898"
                        y3="0.291214"
                        z3="3.182608"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.033659"
                        y3="-1.122641"
                        z3="2.296885"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.119504"
                        y3="0.563138"
                        z3="3.520155"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.344766"
                        y3="-1.082834"
                        z3="4.069616"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.223545"
                        y3="-0.499937"
                        z3="2.655651"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.419337"
                        y3="2.778101"
                        z3="0.735428"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.899497"
                        y3="3.165652"
                        z3="-0.911466"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.721743"
                        y3="0.900801"
                        z3="0.553243"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.129057"
                        y3="4.176251"
                        z3="-2.068857"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.256466"
                        y3="4.300805"
                        z3="-2.682775"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.877379"
                        y3="2.698156"
                        z3="-1.712539"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.84019"
                        y3="-0.683857"
                        z3="-1.584882"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.309701"
                        y3="-0.510158"
                        z3="1.910232"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.52878"
                        y3="-3.092167"
                        z3="-1.243752"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.008835"
                        y3="-2.940488"
                        z3="2.237145"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.600292"
                        y3="-4.242374"
                        z3="0.668912"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <formula concise="C23H26O3">
                  <atomArray count="23 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.2442999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:-1.7525,1.1384,-.4809;-3.7679,1.711,.2786;3.3336,.8848,.0124;-2.7313,-1.6442,-1.0527;-2.5627,-1.669,.4307;-3.3829,-.5579,-.2272;-3.7075,-2.6359,-1.6469;-1.5525,-1.3875,-1.9606;-1.26,-1.4142,1.0964;-3.0051,.8687,-.1172;-1.1163,-.9067,2.3219;.2384,-.7552,2.9447;-2.2671,-.4622,3.1729;-1.3006,2.4777,-.3096;.1415,2.5319,-.7186;1.0559,1.6436,-.1621;.5787,3.4856,-1.628;2.391,1.7074,-.5321;1.9202,3.555,-1.975;2.8312,2.6618,-1.4392;3.0891,-.4474,.1541;2.3099,-1.1716,-.7407;3.7024,-1.086,1.2243;2.1389,-2.5338,-.5456;3.5299,-2.4496,1.4003;2.7411,-3.1802,.5236;-3.1894,-2.3888,.9519;-4.4549,-.6604,-.1025;-4.1066,-2.2706,-2.5949;-4.5529,-2.8243,-.9839;-3.2184,-3.5929,-1.8372;-.7751,-.7756,-1.5142;-1.8736,-.8941,-2.8792;-1.1049,-2.3434,-2.2426;-.3648,-1.7135,.5598;.2987,-1.3028,3.8887;.4489,.2912,3.1826;1.0337,-1.1226,2.2969;-2.1195,.5631,3.5202;-2.3448,-1.0828,4.0696;-3.2235,-.4999,2.6557;-1.4193,2.7781,.7354;-1.8995,3.1657,-.9115;.7217,.9008,.5532;-.1291,4.1763,-2.0689;2.2565,4.3008,-2.6828;3.8774,2.6982,-1.7125;1.8402,-.6839,-1.5849;4.3097,-.5102,1.9102;1.5288,-3.0922,-1.2438;4.0088,-2.9405,2.2371;2.6003,-4.2424,.6689;</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">1560</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">188</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1170</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2395.6050284936 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.180e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.541 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">0.522 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.076 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="-1.75249665"
                                 y3="1.13835925"
                                 z3="-0.48092951">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.76793321"
                                 y3="1.71101627"
                                 z3="0.27863129">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.33361083"
                                 y3="0.88475882"
                                 z3="0.01236315">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.73127156"
                                 y3="-1.64422069"
                                 z3="-1.0527063">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.56267306"
                                 y3="-1.66899317"
                                 z3="0.43066057">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.38287266"
                                 y3="-0.55789079"
                                 z3="-0.22718631">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.70751816"
                                 y3="-2.63585626"
                                 z3="-1.64690708">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.55245395"
                                 y3="-1.38749178"
                                 z3="-1.96061095">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.26004025"
                                 y3="-1.41419616"
                                 z3="1.09641129">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.00509942"
                                 y3="0.86865314"
                                 z3="-0.11724049">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.11634924"
                                 y3="-0.90667865"
                                 z3="2.32194344">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.23844411"
                                 y3="-0.75517178"
                                 z3="2.9446852">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.26710318"
                                 y3="-0.46222936"
                                 z3="3.17290686">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.30061278"
                                 y3="2.47773432"
                                 z3="-0.30962114">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.14145092"
                                 y3="2.53185626"
                                 z3="-0.71860967">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.05586335"
                                 y3="1.6435943"
                                 z3="-0.16214492">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.5787498"
                                 y3="3.48555114"
                                 z3="-1.62801553">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.39098908"
                                 y3="1.70740602"
                                 z3="-0.5320807">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.92019478"
                                 y3="3.55497977"
                                 z3="-1.97500494">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.83124964"
                                 y3="2.66180955"
                                 z3="-1.43917276">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.08914721"
                                 y3="-0.44737113"
                                 z3="0.1541273">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.30993786"
                                 y3="-1.17157993"
                                 z3="-0.74068559">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.70242722"
                                 y3="-1.08598882"
                                 z3="1.22425455">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.13891054"
                                 y3="-2.53381644"
                                 z3="-0.54556692">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.52992338"
                                 y3="-2.44957588"
                                 z3="1.40029875">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.74105368"
                                 y3="-3.18018894"
                                 z3="0.52355844">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.18944811"
                                 y3="-2.38879912"
                                 z3="0.95189658">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.45485273"
                                 y3="-0.66037256"
                                 z3="-0.10251214">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.10659176"
                                 y3="-2.27058393"
                                 z3="-2.59486674">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.55286005"
                                 y3="-2.82428939"
                                 z3="-0.98393455">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.21838914"
                                 y3="-3.59294182"
                                 z3="-1.8371662">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.77510444"
                                 y3="-0.7755792"
                                 z3="-1.51421667">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.87358521"
                                 y3="-0.89411007"
                                 z3="-2.87921765">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.10490685"
                                 y3="-2.3433547"
                                 z3="-2.24258886">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.36479286"
                                 y3="-1.71350841"
                                 z3="0.55978718">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.29873235"
                                 y3="-1.30279856"
                                 z3="3.88875043">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.44889816"
                                 y3="0.29121367"
                                 z3="3.18260752">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.03365904"
                                 y3="-1.12264138"
                                 z3="2.29688529">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.11950364"
                                 y3="0.56313761"
                                 z3="3.52015456">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.34476625"
                                 y3="-1.08283396"
                                 z3="4.06961579">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.223545"
                                 y3="-0.49993673"
                                 z3="2.65565143">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.41933678"
                                 y3="2.77810094"
                                 z3="0.73542823">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.8994965"
                                 y3="3.16565156"
                                 z3="-0.91146605">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.7217431"
                                 y3="0.90080051"
                                 z3="0.55324305">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.12905721"
                                 y3="4.17625109"
                                 z3="-2.06885707">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.25646606"
                                 y3="4.30080513"
                                 z3="-2.68277461">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.87737939"
                                 y3="2.6981555"
                                 z3="-1.71253922">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.84018966"
                                 y3="-0.68385705"
                                 z3="-1.58488196">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.3097014"
                                 y3="-0.51015827"
                                 z3="1.91023215">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.52877951"
                                 y3="-3.09216745"
                                 z3="-1.24375249">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.00883539"
                                 y3="-2.94048785"
                                 z3="2.23714504">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.60029215"
                                 y3="-4.24237361"
                                 z3="0.66891229">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                        </bondArray>
                        <formula concise="C23H26O3">
                           <atomArray count="23 26 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">324.2442999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:-1.7525,1.1384,-.4809;-3.7679,1.711,.2786;3.3336,.8848,.0124;-2.7313,-1.6442,-1.0527;-2.5627,-1.669,.4307;-3.3829,-.5579,-.2272;-3.7075,-2.6359,-1.6469;-1.5525,-1.3875,-1.9606;-1.26,-1.4142,1.0964;-3.0051,.8687,-.1172;-1.1163,-.9067,2.3219;.2384,-.7552,2.9447;-2.2671,-.4622,3.1729;-1.3006,2.4777,-.3096;.1415,2.5319,-.7186;1.0559,1.6436,-.1621;.5787,3.4856,-1.628;2.391,1.7074,-.5321;1.9202,3.555,-1.975;2.8312,2.6618,-1.4392;3.0891,-.4474,.1541;2.3099,-1.1716,-.7407;3.7024,-1.086,1.2243;2.1389,-2.5338,-.5456;3.5299,-2.4496,1.4003;2.7411,-3.1802,.5236;-3.1894,-2.3888,.9519;-4.4549,-.6604,-.1025;-4.1066,-2.2706,-2.5949;-4.5529,-2.8243,-.9839;-3.2184,-3.5929,-1.8372;-.7751,-.7756,-1.5142;-1.8736,-.8941,-2.8792;-1.1049,-2.3434,-2.2426;-.3648,-1.7135,.5598;.2987,-1.3028,3.8888;.4489,.2912,3.1826;1.0337,-1.1226,2.2969;-2.1195,.5631,3.5202;-2.3448,-1.0828,4.0696;-3.2235,-.4999,2.6557;-1.4193,2.7781,.7354;-1.8995,3.1657,-.9115;.7217,.9008,.5532;-.1291,4.1763,-2.0689;2.2565,4.3008,-2.6828;3.8774,2.6982,-1.7125;1.8402,-.6839,-1.5849;4.3097,-.5102,1.9102;1.5288,-3.0922,-1.2438;4.0088,-2.9405,2.2371;2.6003,-4.2424,.6689;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.752497"
                        y3="1.138359"
                        z3="-0.48093"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.767933"
                        y3="1.711016"
                        z3="0.278631"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.333611"
                        y3="0.884759"
                        z3="0.012363"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.731272"
                        y3="-1.644221"
                        z3="-1.052706"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.562673"
                        y3="-1.668993"
                        z3="0.430661"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.382873"
                        y3="-0.557891"
                        z3="-0.227186"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.707518"
                        y3="-2.635856"
                        z3="-1.646907"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.552454"
                        y3="-1.387492"
                        z3="-1.960611"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.26004"
                        y3="-1.414196"
                        z3="1.096411"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.005099"
                        y3="0.868653"
                        z3="-0.11724"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.116349"
                        y3="-0.906679"
                        z3="2.321943"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.238444"
                        y3="-0.755172"
                        z3="2.944685"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.267103"
                        y3="-0.462229"
                        z3="3.172907"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.300613"
                        y3="2.477734"
                        z3="-0.309621"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.141451"
                        y3="2.531856"
                        z3="-0.71861"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.055863"
                        y3="1.643594"
                        z3="-0.162145"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.57875"
                        y3="3.485551"
                        z3="-1.628016"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.390989"
                        y3="1.707406"
                        z3="-0.532081"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.920195"
                        y3="3.55498"
                        z3="-1.975005"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.83125"
                        y3="2.66181"
                        z3="-1.439173"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.089147"
                        y3="-0.447371"
                        z3="0.154127"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.309938"
                        y3="-1.17158"
                        z3="-0.740686"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.702427"
                        y3="-1.085989"
                        z3="1.224255"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.138911"
                        y3="-2.533816"
                        z3="-0.545567"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.529923"
                        y3="-2.449576"
                        z3="1.400299"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.741054"
                        y3="-3.180189"
                        z3="0.523558"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.189448"
                        y3="-2.388799"
                        z3="0.951897"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.454853"
                        y3="-0.660373"
                        z3="-0.102512"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.106592"
                        y3="-2.270584"
                        z3="-2.594867"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.55286"
                        y3="-2.824289"
                        z3="-0.983935"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.218389"
                        y3="-3.592942"
                        z3="-1.837166"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.775104"
                        y3="-0.775579"
                        z3="-1.514217"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.873585"
                        y3="-0.89411"
                        z3="-2.879218"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.104907"
                        y3="-2.343355"
                        z3="-2.242589"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.364793"
                        y3="-1.713508"
                        z3="0.559787"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.298732"
                        y3="-1.302799"
                        z3="3.88875"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.448898"
                        y3="0.291214"
                        z3="3.182608"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.033659"
                        y3="-1.122641"
                        z3="2.296885"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.119504"
                        y3="0.563138"
                        z3="3.520155"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.344766"
                        y3="-1.082834"
                        z3="4.069616"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.223545"
                        y3="-0.499937"
                        z3="2.655651"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.419337"
                        y3="2.778101"
                        z3="0.735428"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.899497"
                        y3="3.165652"
                        z3="-0.911466"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.721743"
                        y3="0.900801"
                        z3="0.553243"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.129057"
                        y3="4.176251"
                        z3="-2.068857"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.256466"
                        y3="4.300805"
                        z3="-2.682775"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.877379"
                        y3="2.698156"
                        z3="-1.712539"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.84019"
                        y3="-0.683857"
                        z3="-1.584882"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.309701"
                        y3="-0.510158"
                        z3="1.910232"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.52878"
                        y3="-3.092167"
                        z3="-1.243752"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.008835"
                        y3="-2.940488"
                        z3="2.237145"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.600292"
                        y3="-4.242374"
                        z3="0.668912"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <formula concise="C23H26O3">
                  <atomArray count="23 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.2442999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:-1.7525,1.1384,-.4809;-3.7679,1.711,.2786;3.3336,.8848,.0124;-2.7313,-1.6442,-1.0527;-2.5627,-1.669,.4307;-3.3829,-.5579,-.2272;-3.7075,-2.6359,-1.6469;-1.5525,-1.3875,-1.9606;-1.26,-1.4142,1.0964;-3.0051,.8687,-.1172;-1.1163,-.9067,2.3219;.2384,-.7552,2.9447;-2.2671,-.4622,3.1729;-1.3006,2.4777,-.3096;.1415,2.5319,-.7186;1.0559,1.6436,-.1621;.5787,3.4856,-1.628;2.391,1.7074,-.5321;1.9202,3.555,-1.975;2.8312,2.6618,-1.4392;3.0891,-.4474,.1541;2.3099,-1.1716,-.7407;3.7024,-1.086,1.2243;2.1389,-2.5338,-.5456;3.5299,-2.4496,1.4003;2.7411,-3.1802,.5236;-3.1894,-2.3888,.9519;-4.4549,-.6604,-.1025;-4.1066,-2.2706,-2.5949;-4.5529,-2.8243,-.9839;-3.2184,-3.5929,-1.8372;-.7751,-.7756,-1.5142;-1.8736,-.8941,-2.8792;-1.1049,-2.3434,-2.2426;-.3648,-1.7135,.5598;.2987,-1.3028,3.8887;.4489,.2912,3.1826;1.0337,-1.1226,2.2969;-2.1195,.5631,3.5202;-2.3448,-1.0828,4.0696;-3.2235,-.4999,2.6557;-1.4193,2.7781,.7354;-1.8995,3.1657,-.9115;.7217,.9008,.5532;-.1291,4.1763,-2.0689;2.2565,4.3008,-2.6828;3.8774,2.6982,-1.7125;1.8402,-.6839,-1.5849;4.3097,-.5102,1.9102;1.5288,-3.0922,-1.2438;4.0088,-2.9405,2.2371;2.6003,-4.2424,.6689;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1117.84188240</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2395.60502849</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3513.44691090</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6279.55762938</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2766.11071848</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2230.69887241</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1112.85699000</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00447936</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">93.999958659933</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">93.999958659933</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">187.999917319867</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-110.236848342662</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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17.3980 17.4895 17.6193 17.7517 17.8667 17.9892 18.1562 18.2117 18.3960 18.5141 18.7681 18.9030 18.9924 19.2104 19.2959 19.6084 19.6481 19.7973 19.9767 20.1134 20.1751 20.4045 20.4839 20.5222 20.6578 20.7774 21.0902 21.1953 21.2575 21.3221 21.4866 21.6462 21.7037 21.8131 22.0077 22.1249 22.2090 22.2894 22.6521 22.7702 22.8710 22.9421 23.1798 23.2707 23.3965 23.5356 23.7280 23.9657 24.1379 24.2214 24.3648 24.4273 24.5738 24.5898 24.7487 24.8770 24.9777 25.1600 25.2263 25.3284 25.4866 25.7827 25.9205 26.0450 26.1795 26.2482 26.3400 26.4679 26.8295 26.8559 26.9720 27.1026 27.1849 27.3337 27.4783 27.6424 27.8904 27.9982 28.1108 28.1795 28.4071 28.4561 28.6574 28.7330 28.8701 29.0128 29.1267 29.2564 29.3575 29.4544 29.6050 29.6708 29.8887 29.9148 30.0077 30.1237 30.3188 30.4979 30.5841 30.7235 30.7278 30.9137 31.0495 31.1293 31.2140 31.4875 31.5709 31.7970 31.8245 31.8713 32.1289 32.2525 32.3639 32.5037 32.6409 32.7408 32.7924 32.8793 32.9453 33.1343 33.3407 33.3857 33.5402 33.6856 33.8030 33.8513 34.0911 34.2180 34.4490 34.5730 34.6025 34.8073 34.8976 34.9952 35.1165 35.2665 35.4527 35.5337 35.7265 35.8711 36.1429 36.1896 36.3605 36.4652 36.6350 36.8001 36.9249 37.0225 37.0710 37.2121 37.2709 37.3940 37.5644 37.7091 37.8362 37.9818 38.2098 38.3001 38.4654 38.4913 38.6683 38.7106 38.9319 38.9368 39.0968 39.1334 39.2940 39.3653 39.5333 39.6751 39.8763 39.9567 40.0353 40.1146 40.2766 40.4090 40.5295 40.7180 40.7605 40.9046 41.0393 41.1592 41.2101 41.3439 41.6455 41.7686 41.8870 42.0026 42.0968 42.2572 42.3426 42.4255 42.5691 42.6957 42.7133 42.8758 43.0227 43.1325 43.3195 43.3893 43.5538 43.6260 43.7682 43.8427 44.0241 44.2244 44.3425 44.3923 44.6152 44.8569 44.9501 45.0507 45.2112 45.3072 45.3972 45.5850 45.7912 45.8691 45.9241 46.0430 46.2813 46.4671 46.5455 46.7892 46.9217 47.0189 47.1317 47.3908 47.4717 47.7451 47.9296 47.9991 48.1635 48.2285 48.4132 48.6757 48.7505 48.7727 49.0325 49.1591 49.4659 49.5012 49.6078 49.7834 49.8775 49.9472 50.2788 50.3491 50.7016 51.1199 51.2669 51.4661 51.5534 51.6480 51.8448 52.0813 52.4864 52.7107 52.8934 53.0007 53.1065 53.3116 53.3887 53.5805 54.0546 54.3467 54.5469 54.8791 55.1013 55.2404 55.5383 55.6634 55.8129 56.0697 56.3156 56.4882 56.7614 57.0461 57.1357 57.4531 57.6333 57.9041 58.1175 58.3833 58.5812 58.7929 59.0666 59.1792 59.5098 59.7090 59.8889 60.1920 60.2887 60.6297 60.7749 61.0150 61.3779 61.4868 61.6972 62.0293 62.1826 62.4486 62.7374 63.0534 63.3722 63.5497 63.5809 63.8571 64.0129 64.3049 64.4464 64.5741 64.8426 65.0082 65.1035 65.5329 65.5892 65.8164 65.8705 66.2394 66.3200 66.6397 66.8755 67.1906 67.4448 67.7541 67.9050 68.0960 68.2332 68.2968 69.0418 69.3493 69.4628 69.9455 70.0252 70.2031 70.5844 70.7242 71.3057 71.5298 71.8645 71.9614 72.0894 72.2283 72.4938 72.6786 73.0587 73.1078 73.4047 73.6329 73.8644 74.1485 74.2451 74.4280 74.6615 74.8645 75.1950 75.3044 75.5913 75.6574 75.7421 75.9896 76.1215 76.4038 76.4891 76.5640 76.6288 76.9448 77.1530 77.4414 77.4860 77.7523 77.7810 77.9446 78.0944 78.2080 78.2818 78.5213 78.6833 78.7928 78.9131 79.0675 79.2782 79.3422 79.4292 79.4824 79.5401 79.7365 79.8520 79.9678 79.9852 80.0649 80.4932 80.7118 80.9064 81.0120 81.1447 81.2684 81.3809 81.4847 81.6269 81.8017 81.8267 82.1037 82.2353 82.3293 82.4074 82.6101 82.6667 82.7633 82.7738 82.9788 83.2093 83.3922 83.4893 83.5940 83.6486 83.8832 83.9679 84.1010 84.3052 84.3915 84.5182 84.5945 84.6771 84.7874 84.9168 85.0419 85.1711 85.2492 85.3802 85.4957 85.6317 85.7356 85.8556 85.9144 86.0751 86.1044 86.2350 86.4138 86.5274 86.6078 86.7082 86.8175 86.8416 87.0956 87.2658 87.3746 87.6113 87.6775 87.7649 87.7983 87.9857 88.0812 88.1931 88.2437 88.2934 88.4969 88.8073 88.8261 88.9501 88.9985 89.1564 89.3352 89.4158 89.6190 89.7555 89.8588 89.9299 90.0628 90.1204 90.2066 90.2845 90.3305 90.5405 90.6507 90.9796 91.2098 91.3388 91.4934 91.7386 91.9095 91.9414 92.1377 92.2258 92.3032 92.3907 92.6113 92.6899 92.8612 92.9652 93.0950 93.0979 93.1874 93.3386 93.3461 93.5030 93.6602 93.7400 93.8838 93.9667 94.1564 94.3547 94.3966 94.4544 94.6145 94.6763 94.7844 94.8619 94.9079 95.1901 95.3351 95.4972 95.6008 95.6069 95.7510 95.8961 96.0945 96.1338 96.3785 96.3905 96.4640 96.6293 96.6783 96.7205 96.8657 96.9481 97.0107 97.4061 97.4434 97.4740 97.6069 97.8461 97.9381 98.1132 98.2215 98.3907 98.5560 98.7311 98.8401 98.9463 99.0501 99.1321 99.1860 99.4297 99.6111 99.6688 99.9108 99.9839 100.1061 100.4329 100.5115 100.5660 100.6789 100.9649 101.1045 101.1429 101.4244 101.5865 101.9006 101.9709 102.0766 102.4436 102.5583 102.8239 102.8765 103.1060 103.1229 103.2868 103.3588 103.5079 103.6359 103.8389 103.9983 104.0808 104.4187 104.6158 104.8006 104.8201 104.9561 105.0786 105.3582 105.4178 105.4724 105.5748 105.6770 105.7049 105.8681 106.2008 106.2787 106.4015 106.4921 106.6160 106.8411 107.0022 107.1302 107.2673 107.3453 107.6634 107.7731 107.9203 108.1175 108.3057 108.3366 108.6187 108.7571 108.8275 109.0209 109.2206 109.2688 109.4401 109.5017 109.7759 109.8778 110.1178 110.3332 110.3816 110.6459 110.6832 110.8530 110.9368 111.0213 111.2837 111.3690 111.5946 111.6281 111.7987 111.9624 112.0888 112.2665 112.4297 112.6378 112.7039 113.0318 113.1054 113.2087 113.4009 113.5414 113.6230 113.8072 113.9681 114.0217 114.3486 114.4229 114.6534 114.7123 115.0441 115.0688 115.2789 115.3307 115.6672 115.8390 115.9334 116.2011 116.2399 116.3685 116.5072 116.5699 116.6502 116.8297 117.0249 117.1493 117.2123 117.3610 117.4738 117.5507 117.6895 117.7460 117.8369 118.1058 118.1247 118.1972 118.2772 118.3376 118.4617 118.4948 118.6414 118.8271 118.9981 119.1278 119.4124 119.4596 119.6663 119.7222 119.8185 120.0526 120.1766 120.3828 120.4486 120.5593 120.7126 120.8330 121.0544 121.2214 121.2933 121.3689 121.5666 121.6727 121.8362 121.8909 122.2146 122.4682 122.8373 123.0473 123.1132 123.2925 123.7561 123.9158 124.0110 124.1243 124.3196 124.6989 124.8484 125.2056 125.3722 125.5583 125.8450 126.0886 126.1696 126.5148 126.8904 127.2050 127.4225 127.9683 128.0301 128.3524 128.6986 128.8641 128.9805 129.0859 129.2779 129.4529 129.7256 129.7433 130.0349 130.1514 130.3323 130.5055 130.7471 130.8430 130.8904 131.1265 131.2942 131.3296 131.4905 131.6359 131.9001 131.9311 132.1756 132.3040 132.4155 132.6673 132.7859 133.0628 133.1071 133.2970 133.6533 134.1594 134.2997 134.4334 134.5597 134.8832 135.1067 135.1793 135.5781 135.7055 135.8274 136.2418 136.3501 136.7034 137.0754 137.1533 137.6294 137.9709 138.2483 138.3282 138.5899 138.7024 138.9134 139.0105 139.5725 139.8268 139.9574 140.1531 140.2903 140.9743 141.2698 141.3744 141.4573 141.7404 142.0395 142.6679 143.5027 143.7063 144.1667 144.2757 144.4833 144.6348 144.8077 144.9594 145.2666 145.3115 145.4593 145.7001 145.8132 145.8437 145.9879 146.0877 146.3658 146.3766 146.6863 146.9185 147.1040 147.4529 147.8217 147.9431 148.2068 148.2849 148.4256 148.5570 148.8496 149.4115 149.4491 149.7662 149.8978 149.9859 150.1872 150.2445 150.4125 150.5200 150.8499 150.8967 151.2532 151.4035 151.6285 151.8254 152.3071 152.5718 152.7963 152.9613 153.1406 153.4579 153.8432 154.1065 154.5028 154.6504 154.9998 155.2782 155.4505 155.7455 156.3447 156.7238 156.8838 157.0347 157.1360 157.3091 157.3837 158.0135 158.2030 158.4260 158.5199 159.0068 159.3057 159.4392 159.8414 160.4476 160.5692 161.5068 161.7747 161.9739 162.0828 162.2432 163.4811 163.6670 164.6023 166.2559 166.9289 168.0608 168.9924 170.3654 171.3698 172.4821 173.3391 173.5952 174.8123 176.0075 177.0856 177.9298 179.6662 180.8675 182.4364 185.7725 187.6885 187.8282 188.2801 189.1807 189.6752 192.4271 193.2169 194.3487 195.9294 196.7505 199.5090 202.4278 206.8650 206.9060 207.5789 619.1612 624.0800 624.9421 625.9002 631.6594 632.3052 632.9142 634.1874 634.9135 635.5669 636.3457 636.9884 637.2523 638.6441 640.9847 644.0666 644.3478 646.1336 648.0666 651.1026 651.9781 657.5417 658.3556 1200.5123 1212.0897 1215.5202</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="52">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O C 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 H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="52">-0.255111 -0.364087 -0.298377 0.164520 -0.057011 -0.131942 -0.251094 -0.251261 -0.139529 0.326396 -0.076001 -0.154628 -0.237533 0.037524 0.019221 -0.150557 -0.156759 0.244092 -0.094020 -0.201508 0.259786 -0.174041 -0.213105 -0.119168 -0.084233 -0.145069 0.094435 0.090746 0.092175 0.072855 0.085231 0.050779 0.097462 0.085543 0.076259 0.097046 0.087806 0.024558 0.087069 0.097763 0.090118 0.110096 0.094567 0.067346 0.111647 0.124928 0.125708 0.139501 0.121480 0.130039 0.123885 0.124456</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O C 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 H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="52">8.2551 8.3641 8.2984 5.8355 6.0570 6.1319 6.2511 6.2513 6.1395 5.6736 6.0760 6.1546 6.2375 5.9625 5.9808 6.1506 6.1568 5.7559 6.0940 6.2015 5.7402 6.1740 6.2131 6.1192 6.0842 6.1451 0.9056 0.9093 0.9078 0.9271 0.9148 0.9492 0.9025 0.9145 0.9237 0.9030 0.9122 0.9754 0.9129 0.9022 0.9099 0.8899 0.9054 0.9327 0.8884 0.8751 0.8743 0.8605 0.8785 0.8700 0.8761 0.8755</array>
                     <array dataType="xsd:double" dictRef="o:za" size="52">8.0000 8.0000 8.0000 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 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="52">-0.2551 -0.3641 -0.2984 0.1645 -0.0570 -0.1319 -0.2511 -0.2513 -0.1395 0.3264 -0.0760 -0.1546 -0.2375 0.0375 0.0192 -0.1506 -0.1568 0.2441 -0.0940 -0.2015 0.2598 -0.1740 -0.2131 -0.1192 -0.0842 -0.1451 0.0944 0.0907 0.0922 0.0729 0.0852 0.0508 0.0975 0.0855 0.0763 0.0970 0.0878 0.0246 0.0871 0.0978 0.0901 0.1101 0.0946 0.0673 0.1116 0.1249 0.1257 0.1395 0.1215 0.1300 0.1239 0.1245</array>
                     <array dataType="xsd:double" dictRef="o:va" size="52">2.1059 2.1411 2.1250 3.6931 3.8373 3.8444 3.9117 3.9289 3.7883 4.2312 3.7905 3.8956 3.9367 3.8347 3.7643 3.8865 3.9738 3.7929 3.9587 4.0297 3.7939 3.8668 3.9798 3.8930 3.9100 3.9554 1.0076 1.0288 1.0037 1.0082 1.0042 1.0098 1.0108 0.9983 1.0046 1.0042 1.0019 1.0385 1.0025 0.9985 1.0122 0.9963 1.0119 1.0447 1.0110 1.0001 1.0131 0.9976 1.0167 1.0022 0.9991 1.0014</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="52">2.1059 2.1411 2.1250 3.6931 3.8373 3.8444 3.9117 3.9289 3.7883 4.2312 3.7905 3.8956 3.9367 3.8347 3.7643 3.8865 3.9738 3.7929 3.9587 4.0297 3.7939 3.8668 3.9798 3.8930 3.9100 3.9554 1.0076 1.0288 1.0037 1.0082 1.0042 1.0098 1.0108 0.9983 1.0046 1.0042 1.0019 1.0385 1.0025 0.9985 1.0122 0.9963 1.0119 1.0447 1.0110 1.0001 1.0131 0.9976 1.0167 1.0022 0.9991 1.0014</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="52">-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 -0.0000 -0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="54">1.1519 0.8915 1.9899 0.9578 0.9802 0.9315 0.8999 0.9400 0.9307 0.8963 0.9402 1.0124 1.0172 1.0196 0.9954 0.9830 0.9958 0.9904 0.9927 1.0013 1.8520 1.0017 0.9717 0.9607 0.9776 0.9990 0.9918 0.9849 0.9870 0.9962 0.9307 0.9857 0.9970 1.3759 1.4047 1.3795 0.9835 1.4482 0.9653 1.4140 1.4467 0.9766 0.9692 1.3546 1.3975 1.3764 0.9708 1.4258 0.9873 1.4315 0.9845 1.4238 0.9822 0.9819</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="54">0 9 0 13 1 9 2 17 2 20 3 4 3 5 3 6 3 7 4 5 4 8 4 26 5 9 5 27 6 28 6 29 6 30 7 31 7 32 7 33 8 10 8 34 10 11 10 12 11 35 11 36 11 37 12 38 12 39 12 40 13 14 13 41 13 42 14 15 14 16 15 17 15 43 16 18 16 44 17 19 18 19 18 45 19 46 20 21 20 22 21 23 21 47 22 24 22 48 23 25 23 49 24 25 24 50 25 51</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.031622447</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1117.873504850984</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-11.04636 11.54373 0.49737 -13.49673 12.85673 -0.64000 4.25840 -4.45299 -0.19459</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.83357</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.11878</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
