<?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="0.994778"
                        y3="-1.025473"
                        z3="0.138799"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.077828"
                        y3="-1.828667"
                        z3="0.029245"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.003177"
                        y3="-2.118076"
                        z3="1.562773"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.459492"
                        y3="0.725277"
                        z3="-1.79076"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.05864"
                        y3="0.950112"
                        z3="-0.433795"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.636176"
                        y3="0.455817"
                        z3="-0.544751"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.040278"
                        y3="1.921282"
                        z3="-2.611563"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.979969"
                        y3="-0.417226"
                        z3="-2.627593"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.31721"
                        y3="2.302157"
                        z3="0.107779"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.302697"
                        y3="-0.917372"
                        z3="-0.104238"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.512012"
                        y3="2.817151"
                        z3="0.403824"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.637375"
                        y3="4.198456"
                        z3="0.973673"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.81132"
                        y3="2.097544"
                        z3="0.205799"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.519539"
                        y3="-2.293072"
                        z3="0.597585"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.957032"
                        y3="-2.204363"
                        z3="0.709589"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.905534"
                        y3="-2.090906"
                        z3="-0.355618"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.691603"
                        y3="-2.211667"
                        z3="1.845108"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.128398"
                        y3="-2.041574"
                        z3="0.221497"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.50107"
                        y3="-1.890762"
                        z3="-0.328884"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.120043"
                        y3="-0.561505"
                        z3="0.031903"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.977704"
                        y3="-0.445869"
                        z3="1.11841"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.81087"
                        y3="0.578371"
                        z3="-0.70249"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.521019"
                        y3="0.78353"
                        z3="1.462831"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.353192"
                        y3="1.807516"
                        z3="-0.363542"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.211204"
                        y3="1.913465"
                        z3="0.721919"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.75917"
                        y3="0.179248"
                        z3="-0.129568"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.854392"
                        y3="1.182813"
                        z3="-0.351449"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.280384"
                        y3="1.637413"
                        z3="-3.341846"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.893815"
                        y3="2.326651"
                        z3="-3.157996"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.630518"
                        y3="2.72761"
                        z3="-2.004595"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.330706"
                        y3="-1.254373"
                        z3="-2.029219"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.814257"
                        y3="-0.071557"
                        z3="-3.241057"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.207777"
                        y3="-0.788626"
                        z3="-3.304679"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.443888"
                        y3="2.923454"
                        z3="0.285158"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.669359"
                        y3="4.684171"
                        z3="1.090829"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.121211"
                        y3="4.176598"
                        z3="1.953534"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.257033"
                        y3="4.833386"
                        z3="0.335438"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.467836"
                        y3="2.670718"
                        z3="-0.453571"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.344304"
                        y3="1.988178"
                        z3="1.153585"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.696914"
                        y3="1.107387"
                        z3="-0.229377"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.970951"
                        y3="-2.538559"
                        z3="1.562299"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.813565"
                        y3="-3.077183"
                        z3="-0.104437"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.694161"
                        y3="-2.046406"
                        z3="-1.411982"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.421314"
                        y3="-2.280339"
                        z3="2.886587"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.138603"
                        y3="-2.706444"
                        z3="0.024021"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.439969"
                        y3="-1.995145"
                        z3="-1.413671"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.222734"
                        y3="-1.324708"
                        z3="1.702457"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.134798"
                        y3="0.502786"
                        z3="-1.546172"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.188021"
                        y3="0.857869"
                        z3="2.311814"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.106467"
                        y3="2.68446"
                        z3="-0.947698"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.635931"
                        y3="2.872443"
                        z3="0.987787"/>
               </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 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" 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 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a41" 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 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" 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:.9948,-1.0255,.1388;3.0778,-1.8287,.0292;-3.0032,-2.1181,1.5628;3.4595,.7253,-1.7908;4.0586,.9501,-.4338;2.6362,.4558,-.5448;3.0403,1.9213,-2.6116;3.98,-.4172,-2.6276;4.3172,2.3022,.1078;2.3027,-.9174,-.1042;5.512,2.8172,.4038;5.6374,4.1985,.9737;6.8113,2.0975,.2058;.5195,-2.2931,.5976;-.957,-2.2044,.7096;-1.9055,-2.0909,-.3556;-1.6916,-2.2117,1.8451;-3.1284,-2.0416,.2215;-4.5011,-1.8908,-.3289;-5.12,-.5615,.0319;-5.9777,-.4459,1.1184;-4.8109,.5784,-.7025;-6.521,.7835,1.4628;-5.3532,1.8075,-.3635;-6.2112,1.9135,.7219;4.7592,.1792,-.1296;1.8544,1.1828,-.3514;2.2804,1.6374,-3.3418;3.8938,2.3267,-3.158;2.6305,2.7276,-2.0046;4.3307,-1.2544,-2.0292;4.8143,-.0716,-3.2411;3.2078,-.7886,-3.3047;3.4439,2.9235,.2852;4.6694,4.6842,1.0908;6.1212,4.1766,1.9535;6.257,4.8334,.3354;7.4678,2.6707,-.4536;7.3443,1.9882,1.1536;6.6969,1.1074,-.2294;.971,-2.5386,1.5623;.8136,-3.0772,-.1044;-1.6942,-2.0464,-1.412;-1.4213,-2.2803,2.8866;-5.1386,-2.7064,.024;-4.44,-1.9951,-1.4137;-6.2227,-1.3247,1.7025;-4.1348,.5028,-1.5462;-7.188,.8579,2.3118;-5.1065,2.6845,-.9477;-6.6359,2.8724,.9878;</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">2012.3846012000 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">8.040e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.388 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">0.253 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.690 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.99477825"
                                 y3="-1.02547265"
                                 z3="0.13879862">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.07782816"
                                 y3="-1.82866681"
                                 z3="0.02924493">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.00317669"
                                 y3="-2.11807565"
                                 z3="1.56277312">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.45949232"
                                 y3="0.72527737"
                                 z3="-1.79076031">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.05864033"
                                 y3="0.95011183"
                                 z3="-0.43379537">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.6361755"
                                 y3="0.45581728"
                                 z3="-0.54475102">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.04027797"
                                 y3="1.92128234"
                                 z3="-2.61156304">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.97996921"
                                 y3="-0.41722619"
                                 z3="-2.62759282">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.31721011"
                                 y3="2.30215679"
                                 z3="0.10777914">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.30269668"
                                 y3="-0.91737212"
                                 z3="-0.1042382">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.51201204"
                                 y3="2.81715097"
                                 z3="0.40382392">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.6373745"
                                 y3="4.19845561"
                                 z3="0.97367298">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.81132013"
                                 y3="2.09754383"
                                 z3="0.20579875">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.51953901"
                                 y3="-2.29307217"
                                 z3="0.59758483">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.9570319"
                                 y3="-2.20436347"
                                 z3="0.70958941">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.90553379"
                                 y3="-2.09090639"
                                 z3="-0.35561791">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.6916032"
                                 y3="-2.21166728"
                                 z3="1.84510763">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.12839843"
                                 y3="-2.04157358"
                                 z3="0.22149705">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.50107004"
                                 y3="-1.89076181"
                                 z3="-0.32888394">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.12004336"
                                 y3="-0.56150502"
                                 z3="0.03190305">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.9777037"
                                 y3="-0.4458693"
                                 z3="1.11841004">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.8108702"
                                 y3="0.57837133"
                                 z3="-0.70248964">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.52101895"
                                 y3="0.78353021"
                                 z3="1.46283092">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.35319214"
                                 y3="1.80751561"
                                 z3="-0.36354198">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.21120377"
                                 y3="1.91346471"
                                 z3="0.72191911">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.75916953"
                                 y3="0.17924824"
                                 z3="-0.12956759">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.85439218"
                                 y3="1.18281322"
                                 z3="-0.35144909">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.28038415"
                                 y3="1.63741277"
                                 z3="-3.3418455">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.89381514"
                                 y3="2.32665139"
                                 z3="-3.15799606">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.63051838"
                                 y3="2.7276099"
                                 z3="-2.00459485">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.33070649"
                                 y3="-1.25437306"
                                 z3="-2.02921897">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.81425738"
                                 y3="-0.07155734"
                                 z3="-3.24105696">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.2077767"
                                 y3="-0.78862644"
                                 z3="-3.30467899">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.44388848"
                                 y3="2.92345433"
                                 z3="0.28515833">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.66935885"
                                 y3="4.68417067"
                                 z3="1.09082941">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.1212112"
                                 y3="4.17659823"
                                 z3="1.9535335">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.25703294"
                                 y3="4.83338601"
                                 z3="0.33543822">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.46783591"
                                 y3="2.67071754"
                                 z3="-0.4535705">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.34430353"
                                 y3="1.98817816"
                                 z3="1.15358471">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.69691363"
                                 y3="1.10738711"
                                 z3="-0.22937696">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.9709508"
                                 y3="-2.53855861"
                                 z3="1.56229935">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.81356505"
                                 y3="-3.07718333"
                                 z3="-0.10443671">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.69416095"
                                 y3="-2.0464061"
                                 z3="-1.41198199">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.42131432"
                                 y3="-2.28033882"
                                 z3="2.88658738">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.13860255"
                                 y3="-2.7064438"
                                 z3="0.02402145">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.43996882"
                                 y3="-1.99514525"
                                 z3="-1.41367124">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.22273354"
                                 y3="-1.32470752"
                                 z3="1.70245737">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.13479845"
                                 y3="0.50278591"
                                 z3="-1.54617203">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.18802088"
                                 y3="0.85786905"
                                 z3="2.311814">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.10646665"
                                 y3="2.68445999"
                                 z3="-0.94769792">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.6359307"
                                 y3="2.87244283"
                                 z3="0.98778663">
                              <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 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" 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 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a41" 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 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a50" 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:.9948,-1.0255,.1388;3.0778,-1.8287,.0292;-3.0032,-2.1181,1.5628;3.4595,.7253,-1.7908;4.0586,.9501,-.4338;2.6362,.4558,-.5448;3.0403,1.9213,-2.6116;3.98,-.4172,-2.6276;4.3172,2.3022,.1078;2.3027,-.9174,-.1042;5.512,2.8172,.4038;5.6374,4.1985,.9737;6.8113,2.0975,.2058;.5195,-2.2931,.5976;-.957,-2.2044,.7096;-1.9055,-2.0909,-.3556;-1.6916,-2.2117,1.8451;-3.1284,-2.0416,.2215;-4.5011,-1.8908,-.3289;-5.12,-.5615,.0319;-5.9777,-.4459,1.1184;-4.8109,.5784,-.7025;-6.521,.7835,1.4628;-5.3532,1.8075,-.3635;-6.2112,1.9135,.7219;4.7592,.1792,-.1296;1.8544,1.1828,-.3514;2.2804,1.6374,-3.3418;3.8938,2.3267,-3.158;2.6305,2.7276,-2.0046;4.3307,-1.2544,-2.0292;4.8143,-.0716,-3.2411;3.2078,-.7886,-3.3047;3.4439,2.9235,.2852;4.6694,4.6842,1.0908;6.1212,4.1766,1.9535;6.257,4.8334,.3354;7.4678,2.6707,-.4536;7.3443,1.9882,1.1536;6.6969,1.1074,-.2294;.971,-2.5386,1.5623;.8136,-3.0772,-.1044;-1.6942,-2.0464,-1.412;-1.4213,-2.2803,2.8866;-5.1386,-2.7064,.024;-4.44,-1.9951,-1.4137;-6.2227,-1.3247,1.7025;-4.1348,.5028,-1.5462;-7.188,.8579,2.3118;-5.1065,2.6845,-.9477;-6.6359,2.8724,.9878;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.994778"
                        y3="-1.025473"
                        z3="0.138799"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.077828"
                        y3="-1.828667"
                        z3="0.029245"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.003177"
                        y3="-2.118076"
                        z3="1.562773"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.459492"
                        y3="0.725277"
                        z3="-1.79076"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.05864"
                        y3="0.950112"
                        z3="-0.433795"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.636176"
                        y3="0.455817"
                        z3="-0.544751"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.040278"
                        y3="1.921282"
                        z3="-2.611563"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.979969"
                        y3="-0.417226"
                        z3="-2.627593"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.31721"
                        y3="2.302157"
                        z3="0.107779"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.302697"
                        y3="-0.917372"
                        z3="-0.104238"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.512012"
                        y3="2.817151"
                        z3="0.403824"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.637375"
                        y3="4.198456"
                        z3="0.973673"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.81132"
                        y3="2.097544"
                        z3="0.205799"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.519539"
                        y3="-2.293072"
                        z3="0.597585"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.957032"
                        y3="-2.204363"
                        z3="0.709589"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.905534"
                        y3="-2.090906"
                        z3="-0.355618"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.691603"
                        y3="-2.211667"
                        z3="1.845108"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.128398"
                        y3="-2.041574"
                        z3="0.221497"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.50107"
                        y3="-1.890762"
                        z3="-0.328884"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.120043"
                        y3="-0.561505"
                        z3="0.031903"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.977704"
                        y3="-0.445869"
                        z3="1.11841"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.81087"
                        y3="0.578371"
                        z3="-0.70249"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.521019"
                        y3="0.78353"
                        z3="1.462831"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.353192"
                        y3="1.807516"
                        z3="-0.363542"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.211204"
                        y3="1.913465"
                        z3="0.721919"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.75917"
                        y3="0.179248"
                        z3="-0.129568"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.854392"
                        y3="1.182813"
                        z3="-0.351449"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.280384"
                        y3="1.637413"
                        z3="-3.341846"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.893815"
                        y3="2.326651"
                        z3="-3.157996"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.630518"
                        y3="2.72761"
                        z3="-2.004595"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.330706"
                        y3="-1.254373"
                        z3="-2.029219"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.814257"
                        y3="-0.071557"
                        z3="-3.241057"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.207777"
                        y3="-0.788626"
                        z3="-3.304679"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.443888"
                        y3="2.923454"
                        z3="0.285158"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.669359"
                        y3="4.684171"
                        z3="1.090829"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.121211"
                        y3="4.176598"
                        z3="1.953534"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.257033"
                        y3="4.833386"
                        z3="0.335438"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.467836"
                        y3="2.670718"
                        z3="-0.453571"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.344304"
                        y3="1.988178"
                        z3="1.153585"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.696914"
                        y3="1.107387"
                        z3="-0.229377"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.970951"
                        y3="-2.538559"
                        z3="1.562299"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.813565"
                        y3="-3.077183"
                        z3="-0.104437"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.694161"
                        y3="-2.046406"
                        z3="-1.411982"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.421314"
                        y3="-2.280339"
                        z3="2.886587"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.138603"
                        y3="-2.706444"
                        z3="0.024021"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.439969"
                        y3="-1.995145"
                        z3="-1.413671"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.222734"
                        y3="-1.324708"
                        z3="1.702457"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.134798"
                        y3="0.502786"
                        z3="-1.546172"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.188021"
                        y3="0.857869"
                        z3="2.311814"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.106467"
                        y3="2.68446"
                        z3="-0.947698"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.635931"
                        y3="2.872443"
                        z3="0.987787"/>
               </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 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" 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 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a41" 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 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" 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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               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1079.73282027</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2012.38460120</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3092.11742147</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5462.93397169</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2370.81655022</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2154.64207178</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1074.90925152</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00448742</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">91.000174098086</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">91.000174098086</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">182.000348196172</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.464081227696</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
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17.5701 17.6929 17.7383 18.0348 18.1725 18.2774 18.4240 18.7099 18.7839 19.0417 19.1813 19.3220 19.4347 19.5890 19.7935 19.8363 19.9889 20.0942 20.1517 20.3645 20.4202 20.5677 20.6695 20.7584 20.8332 20.9274 20.9981 21.3604 21.5323 21.6611 21.7761 21.9220 22.1433 22.2670 22.3655 22.6654 22.7585 22.8072 23.0673 23.1040 23.2235 23.4679 23.6016 23.8120 23.9643 24.0875 24.3016 24.3668 24.5361 24.7161 24.8142 24.9511 25.1427 25.3038 25.3799 25.6285 25.7574 25.8378 25.9708 26.1109 26.4086 26.4614 26.5134 26.7055 26.9100 27.0492 27.1511 27.2133 27.4397 27.5068 27.7767 27.9056 28.2108 28.2851 28.4982 28.6217 28.6462 28.7388 28.8662 28.9408 29.0316 29.0796 29.1813 29.1998 29.3028 29.4556 29.5010 29.6412 29.7007 29.7632 29.9843 30.1030 30.1786 30.3762 30.5027 30.5399 30.8333 30.8911 31.0891 31.1890 31.4007 31.4125 31.6844 31.7900 31.9779 32.0806 32.1797 32.3173 32.4244 32.5605 32.6268 32.7491 33.0481 33.1098 33.2380 33.2978 33.4812 33.6607 33.7219 33.8010 34.0506 34.2311 34.5170 34.6216 34.6557 34.8221 35.0136 35.1260 35.1838 35.3095 35.4827 35.6165 35.9119 36.1330 36.2886 36.3078 36.4745 36.5953 36.6585 36.8560 37.0071 37.0635 37.1829 37.3424 37.4292 37.6611 37.7652 37.9727 38.1319 38.3208 38.3956 38.5104 38.6169 38.6767 38.7767 38.8138 39.0742 39.2262 39.2688 39.4172 39.4467 39.7401 39.8634 39.8963 40.0292 40.1109 40.2503 40.3114 40.4986 40.6248 40.8244 40.9702 41.0462 41.1524 41.3564 41.5338 41.6374 41.7923 41.8857 42.0326 42.1684 42.2213 42.2550 42.4678 42.5925 42.6840 42.8407 42.9567 43.0008 43.1747 43.2400 43.3551 43.5894 43.6716 43.8116 43.8358 44.0559 44.1729 44.3703 44.4005 44.4361 44.6067 44.7668 44.9526 45.0001 45.1853 45.3228 45.3981 45.5069 45.7519 45.9253 46.0439 46.1160 46.2636 46.4342 46.6213 46.7615 46.8347 46.8528 47.2150 47.4382 47.5623 47.6230 47.8375 48.0416 48.2563 48.3465 48.5724 48.6274 48.7601 48.9183 49.0609 49.4310 49.5395 49.7824 49.9536 50.0609 50.2935 50.3838 50.8282 51.1092 51.3746 51.4311 51.6885 52.0517 52.2300 52.4448 52.5550 52.8836 53.1250 53.1458 53.5857 54.1501 54.5895 54.6789 54.9404 55.2722 55.6392 55.6659 56.3661 56.4020 56.6330 56.7642 56.9225 57.0092 57.1182 57.6334 57.6915 57.9489 58.1221 58.1961 58.5422 58.8184 58.9198 59.0454 59.2918 59.5289 59.8312 59.9601 60.0020 60.2974 60.3635 60.5816 60.9274 61.3071 61.5149 62.0111 62.1802 62.3519 62.5900 62.8569 62.9326 63.1311 63.3914 63.6864 64.1917 64.7903 64.8691 64.9522 65.3436 65.7036 65.9042 66.1397 66.4008 66.8851 67.1359 67.2915 67.4411 67.5385 67.9419 68.0230 68.6774 68.8083 69.1194 69.5694 69.6844 69.8037 70.1169 70.1870 70.2933 70.5932 70.7697 70.9620 71.1947 71.4573 71.5968 71.9864 72.1429 72.3283 72.4292 72.5938 72.7821 73.0686 73.0952 73.2413 74.1226 74.2114 74.3470 74.4056 74.5327 74.6488 74.9741 75.1746 75.3041 75.4211 75.5710 76.1021 76.1763 76.2708 76.4335 76.6210 76.8824 77.0335 77.3374 77.4260 77.4825 77.5833 77.6997 77.9232 77.9389 78.2540 78.3361 78.4944 78.5376 78.7359 78.7560 78.8601 79.1052 79.2515 79.3198 79.3840 79.4441 79.5749 79.6807 79.8182 79.9670 80.1971 80.3107 80.5631 80.6231 80.7869 80.9229 81.1022 81.1574 81.4898 81.6241 81.7287 81.7808 82.1183 82.1657 82.2495 82.3337 82.3757 82.7392 82.7827 82.8834 83.0225 83.1401 83.2844 83.4016 83.4933 83.6365 83.7403 83.8630 84.0758 84.1559 84.3878 84.4161 84.5843 84.6718 84.8388 84.9003 84.9984 85.0762 85.1565 85.4079 85.4911 85.5515 85.5688 85.7263 85.7972 85.9853 86.1016 86.3074 86.4137 86.4846 86.6309 86.7812 86.8649 86.9272 87.1389 87.2026 87.4069 87.6539 87.7399 87.8589 88.0842 88.1430 88.3529 88.4248 88.5597 88.6737 89.0058 89.0597 89.1483 89.1978 89.2659 89.3044 89.4558 89.6954 89.7850 89.8951 90.1464 90.1616 90.4376 90.5020 90.6446 90.9058 90.9816 91.1830 91.2487 91.4058 91.5437 91.6793 91.7261 91.9259 92.0113 92.2499 92.3405 92.5386 92.7149 92.7454 92.7886 93.0119 93.0345 93.2338 93.3977 93.4371 93.6254 93.6890 93.8154 93.9419 93.9799 94.0664 94.1637 94.3056 94.5341 94.6125 94.7295 94.8143 95.0321 95.0497 95.1550 95.2788 95.3647 95.6015 95.7197 95.9388 96.0389 96.3776 96.4877 96.5737 96.6528 96.7307 96.8649 97.0838 97.3117 97.4113 97.6728 97.7216 97.8973 97.9357 98.0441 98.1794 98.2421 98.4235 98.6528 98.6887 98.7625 98.9603 99.1007 99.1573 99.2484 99.3462 99.4260 99.5156 99.7747 99.9079 100.0056 100.3388 100.4495 100.5069 100.5559 100.8060 101.1643 101.2854 101.4919 101.5247 101.6643 101.9653 102.1077 102.2766 102.3404 102.4732 102.6422 102.7145 102.9704 103.0952 103.3477 103.4620 103.4916 103.7287 103.8719 104.0754 104.5417 104.5942 104.8690 105.0943 105.1343 105.2201 105.3846 105.6107 105.6866 105.7822 105.8994 106.0011 106.0746 106.2338 106.3894 106.5116 106.7656 106.8552 106.9208 107.1542 107.3232 107.3993 107.6615 107.7858 107.9598 108.2558 108.4331 108.5359 108.6022 108.8314 108.9098 109.0666 109.1617 109.2604 109.4360 109.6278 109.6350 109.7704 109.9079 110.0930 110.1270 110.3306 110.5501 110.6188 110.7170 110.8244 111.1075 111.1947 111.3651 111.5039 111.6024 111.8138 111.8734 112.0956 112.2304 112.3626 112.6844 112.7972 112.8717 113.0580 113.2645 113.4087 113.5287 113.6752 113.9071 114.0279 114.1619 114.2331 114.5345 114.6005 114.7475 114.8053 114.9683 115.1838 115.2802 115.4186 115.5087 115.6072 115.6743 116.0835 116.1240 116.3729 116.4120 116.6936 116.7358 116.9650 117.0711 117.1278 117.2272 117.3384 117.4895 117.6554 117.7534 118.0151 118.0820 118.1349 118.2510 118.3074 118.5457 118.6832 118.8527 119.0004 119.0976 119.1783 119.4431 119.5663 119.8230 119.9718 120.1053 120.1281 120.2908 120.3956 120.4680 120.4993 120.8354 121.0179 121.0983 121.3744 121.7517 121.9762 122.3594 122.5880 122.9325 123.0623 123.3280 123.4180 123.5494 123.7244 124.0212 124.3031 124.5172 124.9189 125.0928 125.1566 125.8594 125.9021 126.0877 126.2657 126.4400 126.5874 126.8356 127.0318 127.1340 127.3605 127.7046 127.8839 128.2630 128.5393 128.8967 128.9859 129.0790 129.1928 129.4332 129.6512 129.7305 129.9552 130.0409 130.2121 130.3955 130.7920 130.8862 130.9734 131.1200 131.3616 131.5454 131.7373 131.8270 131.9202 132.1703 132.6889 133.1191 133.2112 133.2897 133.4495 133.4881 133.8461 134.0984 134.2375 134.3518 134.5767 134.9582 135.0096 135.2313 135.5554 135.7437 136.1601 136.3818 136.8645 137.0468 137.1305 137.7186 138.3078 138.5763 138.8502 138.9986 139.0943 139.7028 139.7445 140.0302 140.2562 140.3222 140.6139 140.6796 141.0490 141.1809 141.6835 141.7867 142.0307 142.5352 142.5788 142.7466 143.0188 143.2345 143.4717 143.7804 144.2192 144.3103 144.6154 144.7175 144.9242 144.9985 145.2781 145.3624 145.6475 145.6858 145.8111 146.1545 146.6947 146.8471 147.1013 147.2107 147.4558 147.7080 147.9791 147.9965 148.3604 148.7698 148.8492 148.9650 149.0884 149.1307 149.3499 149.5987 149.6886 149.7907 149.9098 150.4702 150.5790 150.7946 150.8550 151.0104 151.2640 151.5500 151.6611 151.8953 152.3794 152.4516 152.7874 153.1454 153.2403 153.5172 153.6213 153.9786 154.1521 154.4127 154.9800 155.1371 155.3931 155.7476 156.5482 156.8436 157.0800 157.4767 157.6531 157.8319 157.8769 157.9070 158.9177 159.0809 159.3063 159.4523 159.6598 159.7309 159.8123 161.1663 161.2972 161.6246 162.0493 162.1229 162.4171 162.8388 163.5163 164.9146 166.5149 167.6721 168.1602 168.5157 168.7486 170.1128 171.8311 172.2955 173.1846 176.0445 178.3388 178.8118 179.1561 182.5404 184.5487 185.5008 186.7996 187.1750 188.7811 189.2509 189.5124 189.6493 192.7453 193.2814 196.4047 199.5410 201.7831 204.4953 205.8425 206.9495 618.7647 621.4694 622.4693 627.9616 630.5955 632.6974 634.8981 635.1662 636.6233 637.0764 638.4639 639.0598 639.5365 641.0688 642.7908 643.6700 644.8305 647.5549 650.4234 651.1580 652.1791 659.4681 1199.7881 1206.3593 1210.5775</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">-0.250622 -0.389834 -0.251817 0.115010 0.023468 -0.119824 -0.231424 -0.269374 -0.192805 0.336146 -0.035597 -0.207984 -0.237133 0.053017 -0.031716 -0.262419 -0.024733 0.210562 -0.138987 0.092336 -0.151440 -0.165912 -0.123462 -0.122918 -0.134284 0.092744 0.073674 0.089545 0.088746 0.072870 0.102012 0.084443 0.083796 0.078037 0.077261 0.085384 0.082634 0.083621 0.088209 0.082835 0.091207 0.101634 0.125579 0.136434 0.102535 0.103332 0.106622 0.106569 0.123512 0.123823 0.124689</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">8.2506 8.3898 8.2518 5.8850 5.9765 6.1198 6.2314 6.2694 6.1928 5.6639 6.0356 6.2080 6.2371 5.9470 6.0317 6.2624 6.0247 5.7894 6.1390 5.9077 6.1514 6.1659 6.1235 6.1229 6.1343 0.9073 0.9263 0.9105 0.9113 0.9271 0.8980 0.9156 0.9162 0.9220 0.9227 0.9146 0.9174 0.9164 0.9118 0.9172 0.9088 0.8984 0.8744 0.8636 0.8975 0.8967 0.8934 0.8934 0.8765 0.8762 0.8753</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">-0.2506 -0.3898 -0.2518 0.1150 0.0235 -0.1198 -0.2314 -0.2694 -0.1928 0.3361 -0.0356 -0.2080 -0.2371 0.0530 -0.0317 -0.2624 -0.0247 0.2106 -0.1390 0.0923 -0.1514 -0.1659 -0.1235 -0.1229 -0.1343 0.0927 0.0737 0.0895 0.0887 0.0729 0.1020 0.0844 0.0838 0.0780 0.0773 0.0854 0.0826 0.0836 0.0882 0.0828 0.0912 0.1016 0.1256 0.1364 0.1025 0.1033 0.1066 0.1066 0.1235 0.1238 0.1247</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.1307 2.1156 2.3137 3.7225 3.7623 3.9459 3.9072 3.9115 3.8991 4.2270 3.7846 3.9382 3.9488 3.8776 3.7373 4.0404 3.9785 3.6416 3.8901 3.6055 4.0114 4.0074 3.9589 3.9658 3.9623 1.0332 1.0393 1.0048 1.0059 1.0101 1.0216 1.0019 1.0025 1.0185 1.0118 0.9979 0.9985 0.9997 0.9992 1.0130 1.0036 0.9958 1.0183 1.0074 1.0078 1.0096 1.0138 1.0118 1.0004 1.0004 0.9999</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.1307 2.1156 2.3137 3.7225 3.7623 3.9459 3.9072 3.9115 3.8991 4.2270 3.7846 3.9382 3.9488 3.8776 3.7373 4.0404 3.9785 3.6416 3.8901 3.6055 4.0114 4.0074 3.9589 3.9658 3.9623 1.0332 1.0393 1.0048 1.0059 1.0101 1.0216 1.0019 1.0025 1.0185 1.0118 0.9979 0.9985 0.9997 0.9992 1.0130 1.0036 0.9958 1.0183 1.0074 1.0078 1.0096 1.0138 1.0118 1.0004 1.0004 0.9999</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">1.1779 0.8841 1.9484 1.1428 1.0746 0.8777 0.8998 0.9554 0.9484 0.9422 0.9777 0.9961 1.0327 1.0291 0.9928 0.9948 0.9817 0.9843 0.9926 0.9923 1.8683 0.9775 0.9671 0.9646 0.9984 0.9826 0.9851 0.9847 0.9860 1.0029 0.9266 0.9888 0.9893 1.2209 1.6594 1.6611 0.9513 0.9785 0.9211 0.8488 1.0176 1.0322 1.3866 1.3685 1.4519 0.9775 1.4700 0.9780 1.4340 0.9761 1.4221 0.9753 0.9740</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">-0.021076908</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1079.753897176616</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">27.75849 -28.07722 -0.31873 17.59875 -17.08190 0.51685 -8.81682 8.54639 -0.27043</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.66472</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.68960</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
