<?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="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">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 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="51">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 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="-1.398367"
                        y3="2.211912"
                        z3="1.026685"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.113917"
                        y3="1.530719"
                        z3="-0.98006"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.142445"
                        y3="2.088029"
                        z3="-1.588919"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.064384"
                        y3="-0.24344"
                        z3="0.685615"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.872118"
                        y3="-1.060177"
                        z3="0.292431"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.664147"
                        y3="0.269115"
                        z3="0.97607"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.9134"
                        y3="0.386066"
                        z3="-0.391542"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.861976"
                        y3="-0.677089"
                        z3="1.89161"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.491212"
                        y3="-2.311492"
                        z3="0.996779"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.051614"
                        y3="1.378195"
                        z3="0.21293"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.999463"
                        y3="-3.515766"
                        z3="0.734178"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.536593"
                        y3="-4.737623"
                        z3="1.467687"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.049532"
                        y3="-3.751442"
                        z3="-0.308268"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.680196"
                        y3="3.285727"
                        z3="0.409727"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.615898"
                        y3="2.832403"
                        z3="-0.163637"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.859645"
                        y3="2.663425"
                        z3="0.524561"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.859371"
                        y3="2.458498"
                        z3="-1.441973"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.748839"
                        y3="2.209884"
                        z3="-0.389481"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.178508"
                        y3="1.81264"
                        z3="-0.305286"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.377116"
                        y3="0.32491"
                        z3="-0.474492"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.121321"
                        y3="-0.540501"
                        z3="0.583989"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.792107"
                        y3="-0.206832"
                        z3="-1.688511"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.284345"
                        y3="-1.908035"
                        z3="0.435158"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.954679"
                        y3="-1.576263"
                        z3="-1.842729"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.702064"
                        y3="-2.43039"
                        z3="-0.780946"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.646778"
                        y3="-1.037719"
                        z3="-0.770773"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.37181"
                        y3="0.231297"
                        z3="2.020024"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.352581"
                        y3="0.617239"
                        z3="-1.292762"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.721894"
                        y3="-0.295721"
                        z3="-0.663007"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.372977"
                        y3="1.310277"
                        z3="-0.036154"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.236204"
                        y3="-1.091306"
                        z3="2.680985"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.417811"
                        y3="0.16488"
                        z3="2.307978"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.583403"
                        y3="-1.447648"
                        z3="1.612394"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.726918"
                        y3="-2.229823"
                        z3="1.764325"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.783608"
                        y3="-4.502897"
                        z3="2.218944"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.106232"
                        y3="-5.46965"
                        z3="0.779623"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.370664"
                        y3="-5.234728"
                        z3="1.969251"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.392486"
                        y3="-2.831818"
                        z3="-0.778579"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.919922"
                        y3="-4.251452"
                        z3="0.123941"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.674102"
                        y3="-4.41073"
                        z3="-1.095087"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.512946"
                        y3="4.001961"
                        z3="1.213561"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.296431"
                        y3="3.768906"
                        z3="-0.349668"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.057738"
                        y3="2.858983"
                        z3="1.566522"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.228978"
                        y3="2.39968"
                        z3="-2.313537"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.558399"
                        y3="2.132305"
                        z3="0.666927"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.762324"
                        y3="2.351928"
                        z3="-1.056538"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.788128"
                        y3="-0.138896"
                        z3="1.533835"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.990145"
                        y3="0.455232"
                        z3="-2.522684"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.08597"
                        y3="-2.568126"
                        z3="1.269416"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.279711"
                        y3="-1.975523"
                        z3="-2.794563"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.830603"
                        y3="-3.498267"
                        z3="-0.898651"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" 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 a25" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:-1.3984,2.2119,1.0267;-2.1139,1.5307,-.9801;2.1424,2.088,-1.5889;-4.0644,-.2434,.6856;-2.8721,-1.0602,.2924;-2.6641,.2691,.9761;-4.9134,.3861,-.3915;-4.862,-.6771,1.8916;-2.4912,-2.3115,.9968;-2.0516,1.3782,.2129;-2.9995,-3.5158,.7342;-2.5366,-4.7376,1.4677;-4.0495,-3.7514,-.3083;-.6802,3.2857,.4097;.6159,2.8324,-.1636;1.8596,2.6634,.5246;.8594,2.4585,-1.442;2.7488,2.2099,-.3895;4.1785,1.8126,-.3053;4.3771,.3249,-.4745;4.1213,-.5405,.584;4.7921,-.2068,-1.6885;4.2843,-1.908,.4352;4.9547,-1.5763,-1.8427;4.7021,-2.4304,-.7809;-2.6468,-1.0377,-.7708;-2.3718,.2313,2.02;-4.3526,.6172,-1.2928;-5.7219,-.2957,-.663;-5.373,1.3103,-.0362;-4.2362,-1.0913,2.681;-5.4178,.1649,2.308;-5.5834,-1.4476,1.6124;-1.7269,-2.2298,1.7643;-1.7836,-4.5029,2.2189;-2.1062,-5.4696,.7796;-3.3707,-5.2347,1.9693;-4.3925,-2.8318,-.7786;-4.9199,-4.2515,.1239;-3.6741,-4.4107,-1.0951;-.5129,4.002,1.2136;-1.2964,3.7689,-.3497;2.0577,2.859,1.5665;.229,2.3997,-2.3135;4.5584,2.1323,.6669;4.7623,2.3519,-1.0565;3.7881,-.1389,1.5338;4.9901,.4552,-2.5227;4.086,-2.5681,1.2694;5.2797,-1.9755,-2.7946;4.8306,-3.4983,-.8987;</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">1511</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">182</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1139</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2087.3008321708 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">8.019e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.317 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">0.274 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.598 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="-1.39836688"
                                 y3="2.21191217"
                                 z3="1.026685">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.11391686"
                                 y3="1.53071877"
                                 z3="-0.98005989">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.14244528"
                                 y3="2.0880287"
                                 z3="-1.58891865">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.06438417"
                                 y3="-0.24343966"
                                 z3="0.68561497">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.8721182"
                                 y3="-1.06017682"
                                 z3="0.29243071">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.66414712"
                                 y3="0.26911537"
                                 z3="0.97606953">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.91339987"
                                 y3="0.3860664"
                                 z3="-0.39154198">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.86197582"
                                 y3="-0.67708934"
                                 z3="1.89160987">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.49121246"
                                 y3="-2.31149151"
                                 z3="0.99677888">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.05161375"
                                 y3="1.3781953"
                                 z3="0.21292956">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.9994629"
                                 y3="-3.51576585"
                                 z3="0.73417792">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.53659329"
                                 y3="-4.7376232"
                                 z3="1.46768686">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.04953212"
                                 y3="-3.751442"
                                 z3="-0.30826759">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.68019627"
                                 y3="3.28572654"
                                 z3="0.40972733">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.61589767"
                                 y3="2.83240285"
                                 z3="-0.16363667">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.85964519"
                                 y3="2.66342483"
                                 z3="0.52456072">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.85937075"
                                 y3="2.45849756"
                                 z3="-1.44197257">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.74883904"
                                 y3="2.20988359"
                                 z3="-0.38948114">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.17850778"
                                 y3="1.81264007"
                                 z3="-0.30528625">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.3771162"
                                 y3="0.32491028"
                                 z3="-0.47449213">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.12132118"
                                 y3="-0.54050117"
                                 z3="0.58398854">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.79210697"
                                 y3="-0.20683179"
                                 z3="-1.68851083">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.28434482"
                                 y3="-1.90803547"
                                 z3="0.43515772">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.95467877"
                                 y3="-1.57626303"
                                 z3="-1.84272881">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.70206404"
                                 y3="-2.43039017"
                                 z3="-0.78094572">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.6467784"
                                 y3="-1.03771933"
                                 z3="-0.77077306">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.37181027"
                                 y3="0.23129686"
                                 z3="2.02002384">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.35258147"
                                 y3="0.61723862"
                                 z3="-1.29276191">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.72189415"
                                 y3="-0.29572083"
                                 z3="-0.6630071">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.3729773"
                                 y3="1.31027732"
                                 z3="-0.03615449">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.23620439"
                                 y3="-1.09130601"
                                 z3="2.68098527">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.41781077"
                                 y3="0.16488006"
                                 z3="2.30797764">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.58340286"
                                 y3="-1.44764826"
                                 z3="1.61239378">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.7269184"
                                 y3="-2.22982323"
                                 z3="1.76432455">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.78360805"
                                 y3="-4.50289721"
                                 z3="2.21894413">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.10623224"
                                 y3="-5.46965043"
                                 z3="0.77962308">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.37066396"
                                 y3="-5.2347285"
                                 z3="1.96925131">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.39248601"
                                 y3="-2.83181826"
                                 z3="-0.77857931">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.91992227"
                                 y3="-4.25145168"
                                 z3="0.12394139">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.67410197"
                                 y3="-4.4107304"
                                 z3="-1.09508732">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.51294594"
                                 y3="4.00196066"
                                 z3="1.21356075">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.29643082"
                                 y3="3.76890623"
                                 z3="-0.3496683">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.05773789"
                                 y3="2.85898328"
                                 z3="1.56652162">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.22897827"
                                 y3="2.39968028"
                                 z3="-2.31353717">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.55839853"
                                 y3="2.13230523"
                                 z3="0.66692728">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.76232399"
                                 y3="2.35192771"
                                 z3="-1.05653757">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.7881282"
                                 y3="-0.13889573"
                                 z3="1.53383545">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.99014516"
                                 y3="0.45523155"
                                 z3="-2.52268393">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.08597044"
                                 y3="-2.56812578"
                                 z3="1.26941601">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.27971128"
                                 y3="-1.97552304"
                                 z3="-2.79456252">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.8306029"
                                 y3="-3.49826673"
                                 z3="-0.89865085">
                              <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 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" 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 a25" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                        </bondArray>
                        <formula concise="C22H26O3">
                           <atomArray count="22 26 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2335999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:-1.3984,2.2119,1.0267;-2.1139,1.5307,-.9801;2.1424,2.088,-1.5889;-4.0644,-.2434,.6856;-2.8721,-1.0602,.2924;-2.6641,.2691,.9761;-4.9134,.3861,-.3915;-4.862,-.6771,1.8916;-2.4912,-2.3115,.9968;-2.0516,1.3782,.2129;-2.9995,-3.5158,.7342;-2.5366,-4.7376,1.4677;-4.0495,-3.7514,-.3083;-.6802,3.2857,.4097;.6159,2.8324,-.1636;1.8596,2.6634,.5246;.8594,2.4585,-1.442;2.7488,2.2099,-.3895;4.1785,1.8126,-.3053;4.3771,.3249,-.4745;4.1213,-.5405,.584;4.7921,-.2068,-1.6885;4.2843,-1.908,.4352;4.9547,-1.5763,-1.8427;4.7021,-2.4304,-.7809;-2.6468,-1.0377,-.7708;-2.3718,.2313,2.02;-4.3526,.6172,-1.2928;-5.7219,-.2957,-.663;-5.373,1.3103,-.0362;-4.2362,-1.0913,2.681;-5.4178,.1649,2.308;-5.5834,-1.4476,1.6124;-1.7269,-2.2298,1.7643;-1.7836,-4.5029,2.2189;-2.1062,-5.4697,.7796;-3.3707,-5.2347,1.9693;-4.3925,-2.8318,-.7786;-4.9199,-4.2515,.1239;-3.6741,-4.4107,-1.0951;-.5129,4.002,1.2136;-1.2964,3.7689,-.3497;2.0577,2.859,1.5665;.229,2.3997,-2.3135;4.5584,2.1323,.6669;4.7623,2.3519,-1.0565;3.7881,-.1389,1.5338;4.9901,.4552,-2.5227;4.086,-2.5681,1.2694;5.2797,-1.9755,-2.7946;4.8306,-3.4983,-.8987;</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="-1.398367"
                        y3="2.211912"
                        z3="1.026685"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.113917"
                        y3="1.530719"
                        z3="-0.98006"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.142445"
                        y3="2.088029"
                        z3="-1.588919"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.064384"
                        y3="-0.24344"
                        z3="0.685615"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.872118"
                        y3="-1.060177"
                        z3="0.292431"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.664147"
                        y3="0.269115"
                        z3="0.97607"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.9134"
                        y3="0.386066"
                        z3="-0.391542"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.861976"
                        y3="-0.677089"
                        z3="1.89161"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.491212"
                        y3="-2.311492"
                        z3="0.996779"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.051614"
                        y3="1.378195"
                        z3="0.21293"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.999463"
                        y3="-3.515766"
                        z3="0.734178"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.536593"
                        y3="-4.737623"
                        z3="1.467687"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.049532"
                        y3="-3.751442"
                        z3="-0.308268"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.680196"
                        y3="3.285727"
                        z3="0.409727"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.615898"
                        y3="2.832403"
                        z3="-0.163637"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.859645"
                        y3="2.663425"
                        z3="0.524561"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.859371"
                        y3="2.458498"
                        z3="-1.441973"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.748839"
                        y3="2.209884"
                        z3="-0.389481"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.178508"
                        y3="1.81264"
                        z3="-0.305286"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.377116"
                        y3="0.32491"
                        z3="-0.474492"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.121321"
                        y3="-0.540501"
                        z3="0.583989"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.792107"
                        y3="-0.206832"
                        z3="-1.688511"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.284345"
                        y3="-1.908035"
                        z3="0.435158"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.954679"
                        y3="-1.576263"
                        z3="-1.842729"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.702064"
                        y3="-2.43039"
                        z3="-0.780946"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.646778"
                        y3="-1.037719"
                        z3="-0.770773"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.37181"
                        y3="0.231297"
                        z3="2.020024"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.352581"
                        y3="0.617239"
                        z3="-1.292762"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.721894"
                        y3="-0.295721"
                        z3="-0.663007"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.372977"
                        y3="1.310277"
                        z3="-0.036154"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.236204"
                        y3="-1.091306"
                        z3="2.680985"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.417811"
                        y3="0.16488"
                        z3="2.307978"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.583403"
                        y3="-1.447648"
                        z3="1.612394"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.726918"
                        y3="-2.229823"
                        z3="1.764325"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.783608"
                        y3="-4.502897"
                        z3="2.218944"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.106232"
                        y3="-5.46965"
                        z3="0.779623"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.370664"
                        y3="-5.234728"
                        z3="1.969251"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.392486"
                        y3="-2.831818"
                        z3="-0.778579"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.919922"
                        y3="-4.251452"
                        z3="0.123941"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.674102"
                        y3="-4.41073"
                        z3="-1.095087"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.512946"
                        y3="4.001961"
                        z3="1.213561"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.296431"
                        y3="3.768906"
                        z3="-0.349668"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.057738"
                        y3="2.858983"
                        z3="1.566522"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.228978"
                        y3="2.39968"
                        z3="-2.313537"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.558399"
                        y3="2.132305"
                        z3="0.666927"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.762324"
                        y3="2.351928"
                        z3="-1.056538"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.788128"
                        y3="-0.138896"
                        z3="1.533835"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.990145"
                        y3="0.455232"
                        z3="-2.522684"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.08597"
                        y3="-2.568126"
                        z3="1.269416"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.279711"
                        y3="-1.975523"
                        z3="-2.794563"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.830603"
                        y3="-3.498267"
                        z3="-0.898651"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" 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 a25" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
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                     <scalar dataType="xsd:double" dictRef="cc:betae">91.000133364204</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">182.000266728408</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.466475756157</scalar>
                  </list>
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               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
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17.5784 17.6319 17.8575 17.9106 18.1140 18.3929 18.5545 18.8132 18.9496 19.0847 19.2788 19.4532 19.5900 19.7585 19.7836 19.9581 20.1252 20.1461 20.2483 20.3874 20.4983 20.5998 20.6896 20.7445 20.8192 21.1144 21.2297 21.2883 21.5568 21.8254 21.9002 22.0137 22.3377 22.4229 22.7086 22.8677 22.9329 23.0546 23.3168 23.4122 23.4467 23.6961 23.7627 23.9065 24.0736 24.2425 24.2707 24.4410 24.6438 24.6916 24.9985 25.0022 25.3187 25.3423 25.5279 25.5940 25.8958 25.9382 26.2217 26.6130 26.7438 26.8990 26.9706 27.0689 27.1763 27.3102 27.3827 27.4551 27.5700 27.8031 27.9182 28.0631 28.1966 28.2959 28.4557 28.5109 28.7126 28.8921 28.9422 29.0611 29.1588 29.2297 29.2929 29.2965 29.4037 29.6181 29.6643 29.8067 29.8400 29.9553 29.9842 30.3131 30.3797 30.6036 30.7011 30.8744 31.0452 31.2022 31.2856 31.4047 31.5670 31.7033 31.7819 31.9488 31.9638 32.2557 32.5276 32.5891 32.6341 32.8110 32.8295 33.0482 33.1586 33.3168 33.4595 33.5510 33.7504 33.9031 33.9359 34.1403 34.2509 34.3686 34.4723 34.7554 34.9152 35.0534 35.2084 35.2883 35.4240 35.5882 35.6413 35.7129 36.0007 36.1800 36.3096 36.4365 36.6090 36.8393 36.8632 37.0364 37.0888 37.2358 37.4503 37.5169 37.7360 37.8163 37.9029 38.0589 38.2347 38.3149 38.4455 38.4538 38.5543 38.7377 38.9407 39.0767 39.2107 39.2982 39.4058 39.6126 39.7439 39.8280 39.9942 40.0817 40.1721 40.2503 40.4152 40.6247 40.8968 40.9164 41.0372 41.1530 41.2895 41.4022 41.5772 41.7147 41.8809 42.0461 42.0981 42.2603 42.3235 42.3795 42.4828 42.5509 42.6416 42.7644 42.9467 43.0950 43.2350 43.2526 43.5340 43.5808 43.6592 43.8388 43.9395 43.9960 44.1819 44.3779 44.5756 44.6134 44.6494 44.8332 44.8795 44.9746 45.0553 45.2081 45.3788 45.5329 45.6303 45.8736 46.0543 46.1548 46.2908 46.4649 46.6250 46.7446 46.7585 46.9497 47.2025 47.4273 47.6268 47.8291 47.9141 48.1368 48.3296 48.4959 48.5434 48.8020 48.9150 49.0610 49.1917 49.4375 49.5381 49.9336 50.0148 50.0841 50.1761 50.2110 50.4444 50.7734 50.8483 51.4836 51.5573 51.7993 52.0585 52.3464 52.6827 52.7839 52.9640 53.6144 53.6651 53.9994 54.1873 54.6657 54.9125 55.1568 55.3489 55.6146 55.7988 55.8522 56.2311 56.5128 56.6270 56.9274 57.1376 57.2108 57.5851 57.7087 57.9784 58.1784 58.2580 58.4401 58.7454 58.9280 59.1832 59.4507 59.5363 60.0529 60.1234 60.3983 60.5402 60.8883 61.1341 61.3680 61.4062 61.6082 62.0505 62.3912 62.5521 62.9628 63.2100 63.3223 63.3901 63.6430 63.7201 64.2000 64.7630 64.8679 64.9325 65.1858 65.9519 66.1998 66.4251 66.5649 66.7639 67.0510 67.3257 67.5589 67.8596 68.1485 68.6496 68.8048 69.0214 69.5076 69.6985 69.7430 69.9283 70.1103 70.3140 70.5079 70.6978 70.9778 71.1500 71.4266 71.5813 71.6951 71.7446 72.0877 72.2471 72.7772 72.8858 73.0186 73.1036 73.3884 73.7238 73.9739 74.1880 74.4504 74.5612 74.6002 74.7848 74.9477 75.1067 75.2971 75.4474 75.8426 76.0359 76.3232 76.3802 76.4181 76.5227 76.9127 76.9539 77.1320 77.4523 77.5328 77.7389 77.8056 77.9225 77.9325 78.3833 78.4630 78.6123 78.6507 78.8202 78.8492 78.9917 79.2063 79.3177 79.3967 79.4469 79.5467 79.6064 79.7193 80.1031 80.1830 80.2939 80.5561 80.6050 80.7795 81.0043 81.1878 81.2937 81.4328 81.5258 81.6441 81.8556 81.9097 82.2352 82.3302 82.3916 82.4879 82.7382 82.8198 82.8627 82.9196 83.1859 83.2141 83.3108 83.5835 83.6198 83.6839 83.9802 84.0744 84.2700 84.3984 84.4741 84.5984 84.7239 84.8882 84.9137 85.0489 85.2477 85.3946 85.5038 85.5996 85.6400 85.7864 85.9391 85.9909 86.1004 86.2293 86.3673 86.4358 86.4879 86.6128 86.8832 86.9177 86.9931 87.1787 87.3481 87.5162 87.5527 87.7862 88.0016 88.0706 88.3425 88.4146 88.5120 88.5798 88.8293 88.8826 89.0073 89.1297 89.2756 89.3938 89.4972 89.6298 89.7353 89.8064 89.8870 90.1359 90.2559 90.4417 90.7295 90.7474 90.9486 91.1038 91.2305 91.4394 91.5111 91.7322 91.7914 91.9238 92.0282 92.0862 92.4486 92.4758 92.6031 92.7399 92.8819 92.9798 93.0143 93.1749 93.2936 93.3924 93.4492 93.6663 93.7438 93.7796 93.8372 94.0786 94.1922 94.2722 94.3458 94.3709 94.6304 94.9412 95.0278 95.1344 95.2039 95.3868 95.4039 95.5002 95.6462 95.8356 96.0434 96.1157 96.3381 96.4821 96.6886 96.7287 96.8729 97.0119 97.0864 97.1907 97.4257 97.5613 97.6307 97.7457 97.9141 97.9445 98.1198 98.1468 98.2490 98.5895 98.7290 98.8181 98.9217 98.9752 99.0308 99.1420 99.2887 99.3824 99.5038 99.6815 99.8326 100.0583 100.2479 100.2987 100.4338 100.5714 100.7752 100.8998 101.2585 101.3381 101.6195 101.6629 102.0421 102.1420 102.2780 102.4349 102.5209 102.5548 102.7602 103.0893 103.1471 103.4149 103.5210 103.6208 103.7698 103.8744 103.9586 104.3011 104.4006 104.8115 104.8989 104.9397 105.1586 105.3457 105.5009 105.7787 105.8417 105.9116 105.9603 106.1511 106.2733 106.3426 106.6418 106.6525 106.8026 107.0161 107.1000 107.3080 107.5330 107.6573 107.8408 107.8920 108.0990 108.2994 108.5408 108.7636 108.8261 108.9334 109.0150 109.1468 109.2255 109.3215 109.4858 109.5631 109.7199 109.8106 109.9541 110.0723 110.1425 110.2597 110.3341 110.5885 110.8590 110.9305 111.1643 111.2540 111.3877 111.4994 111.6411 111.7988 112.2401 112.3394 112.3481 112.5826 112.7766 112.8571 112.9528 113.1181 113.2900 113.3866 113.4755 113.7129 113.9274 114.1195 114.1919 114.3914 114.5357 114.7022 114.7796 114.8026 114.9989 115.1633 115.3774 115.6472 115.6796 115.8604 115.9943 116.1278 116.2676 116.4011 116.4909 116.7214 116.9143 116.9629 117.1285 117.2867 117.3172 117.4157 117.5571 117.8163 117.8670 117.9301 118.1811 118.3701 118.4001 118.6010 118.6904 118.7983 118.8868 119.0769 119.1623 119.3683 119.4760 119.6355 119.9535 120.1340 120.3056 120.3161 120.4586 120.4771 120.7390 120.8769 121.1577 121.2464 121.3500 121.5241 121.7840 122.0455 122.3917 122.5953 122.8865 122.9266 123.2382 123.3373 123.4969 123.9844 124.2324 124.3383 124.9007 125.0249 125.0724 125.2869 125.4354 125.9672 126.0558 126.3196 126.4607 126.5365 126.6016 126.8363 126.9866 127.7502 127.8865 127.9226 128.5538 128.6930 128.9168 129.0356 129.2117 129.2474 129.4686 129.7593 129.8284 130.0328 130.2880 130.4648 130.6570 130.8370 130.9141 131.0550 131.4751 131.4939 131.7144 131.7466 131.8957 132.2892 132.3853 132.7513 133.1854 133.2916 133.3738 133.4991 133.6705 134.0398 134.1827 134.4912 134.6654 134.8060 134.9302 135.0693 135.2080 135.7198 136.0661 136.3202 136.4499 136.8755 137.0263 137.2846 137.8109 138.5736 138.6306 138.9499 139.0927 139.2786 139.5361 139.8697 140.2064 140.3795 140.6275 141.0074 141.1099 141.2931 141.4040 141.7186 141.8065 142.1556 142.4886 142.8108 142.8507 143.1668 143.4105 143.7102 144.0922 144.2893 144.3747 144.6820 144.7881 144.9818 145.0770 145.3302 145.4180 145.5403 145.7102 145.8427 146.0051 146.1232 146.7435 146.9755 147.1314 147.3821 147.4941 147.6961 148.0105 148.3177 148.4378 148.4863 148.8649 148.9693 149.2244 149.4532 149.5142 149.7128 149.9824 150.1027 150.4159 150.5525 150.8742 151.0157 151.4020 151.6371 151.8715 151.9448 152.1836 152.4221 152.5077 152.6603 152.8681 153.2160 153.5425 153.7242 154.0718 154.1950 154.4516 154.6622 155.1368 155.4349 155.7542 156.5052 156.6328 156.8579 157.2707 157.6650 157.8257 158.0579 158.1106 158.9514 159.1202 159.1290 159.4402 159.7676 160.0169 160.3069 160.6194 161.2124 161.5836 161.7899 161.9918 162.2077 162.5421 163.5731 165.0163 165.2063 166.1532 168.2068 168.5669 169.0213 170.1092 171.9048 172.4562 173.3167 176.6314 179.0449 179.4528 180.0910 182.5048 184.6178 185.5495 186.4980 186.9935 189.0525 189.4882 189.6253 189.8651 192.7904 193.8822 196.8090 199.4539 201.9234 204.6368 205.1048 207.0844 618.8877 621.9960 622.8990 626.8283 630.9672 632.7715 634.9189 635.3310 636.7935 637.1682 638.8471 639.2500 639.5958 641.0727 643.0472 643.0865 644.8791 647.8308 650.6256 650.9973 651.9399 659.5399 1200.3476 1206.9679 1210.0022</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="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">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 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="51">-0.266449 -0.410046 -0.250299 0.078349 -0.036485 -0.095869 -0.268978 -0.242828 -0.179821 0.371207 -0.029141 -0.210372 -0.237687 0.064180 -0.083247 -0.282976 0.013190 0.219865 -0.139391 0.089906 -0.163582 -0.150525 -0.123815 -0.122414 -0.132640 0.109021 0.076913 0.105494 0.079781 0.088360 0.081594 0.094226 0.084827 0.088755 0.078186 0.086356 0.082924 0.081823 0.084680 0.096996 0.101305 0.110965 0.123944 0.148388 0.105233 0.100029 0.105832 0.105876 0.122499 0.122392 0.123473</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">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 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="51">8.2664 8.4100 8.2503 5.9217 6.0365 6.0959 6.2690 6.2428 6.1798 5.6288 6.0291 6.2104 6.2377 5.9358 6.0832 6.2830 5.9868 5.7801 6.1394 5.9101 6.1636 6.1505 6.1238 6.1224 6.1326 0.8910 0.9231 0.8945 0.9202 0.9116 0.9184 0.9058 0.9152 0.9112 0.9218 0.9136 0.9171 0.9182 0.9153 0.9030 0.8987 0.8890 0.8761 0.8516 0.8948 0.9000 0.8942 0.8941 0.8775 0.8776 0.8765</array>
                     <array dataType="xsd:double" dictRef="o:za" size="51">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 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="51">-0.2664 -0.4100 -0.2503 0.0783 -0.0365 -0.0959 -0.2690 -0.2428 -0.1798 0.3712 -0.0291 -0.2104 -0.2377 0.0642 -0.0832 -0.2830 0.0132 0.2199 -0.1394 0.0899 -0.1636 -0.1505 -0.1238 -0.1224 -0.1326 0.1090 0.0769 0.1055 0.0798 0.0884 0.0816 0.0942 0.0848 0.0888 0.0782 0.0864 0.0829 0.0818 0.0847 0.0970 0.1013 0.1110 0.1239 0.1484 0.1052 0.1000 0.1058 0.1059 0.1225 0.1224 0.1235</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.1356 2.0877 2.3197 3.7107 3.8251 3.8882 3.9009 3.9087 3.8511 4.2088 3.7381 3.9393 3.9369 3.8670 3.6885 4.0542 3.9722 3.6303 3.8847 3.6141 4.0050 4.0124 3.9679 3.9597 3.9618 1.0255 1.0359 1.0230 1.0015 1.0030 1.0074 1.0054 1.0029 1.0131 1.0108 0.9979 0.9990 1.0110 0.9999 1.0020 0.9945 1.0104 1.0170 1.0142 1.0082 1.0094 1.0120 1.0132 1.0005 1.0007 1.0001</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.1356 2.0877 2.3197 3.7107 3.8251 3.8882 3.9009 3.9087 3.8511 4.2088 3.7381 3.9393 3.9369 3.8670 3.6885 4.0542 3.9722 3.6303 3.8847 3.6141 4.0050 4.0124 3.9679 3.9597 3.9618 1.0255 1.0359 1.0230 1.0015 1.0030 1.0074 1.0054 1.0029 1.0131 1.0108 0.9979 0.9990 1.0110 0.9999 1.0020 0.9945 1.0104 1.0170 1.0142 1.0082 1.0094 1.0120 1.0132 1.0005 1.0007 1.0001</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="51">-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="53">1.1697 0.8912 1.9175 1.1476 1.0743 0.9327 0.8645 0.9514 0.9354 0.9335 0.9400 1.0013 1.0344 1.0257 0.9878 0.9891 0.9923 0.9888 0.9931 0.9922 1.8508 1.0035 0.9692 0.9634 0.9978 0.9822 0.9855 1.0002 0.9874 0.9849 0.8792 0.9908 1.0312 1.2379 1.6630 1.6606 0.9493 0.9678 0.9147 0.8559 1.0316 1.0168 1.3674 1.3889 1.4716 0.9778 1.4516 0.9754 1.4211 0.9753 1.4348 0.9765 0.9742</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="53">0 9 0 13 1 9 2 16 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 25 5 9 5 26 6 27 6 28 6 29 7 30 7 31 7 32 8 10 8 33 10 11 10 12 11 34 11 35 11 36 12 37 12 38 12 39 13 14 13 40 13 41 14 15 14 16 15 17 15 42 16 43 17 18 18 19 18 44 18 45 19 20 19 21 20 22 20 46 21 23 21 47 22 24 22 48 23 24 23 49 24 50</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.022669934</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1079.754741034951</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-22.86023 22.85950 -0.00072 -19.92621 19.67912 -0.24708 6.71652 -6.09435 0.62217</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.66944</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.70158</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
