<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="55">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="55">O N 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 H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="55">1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.522611"
                        y3="0.24612"
                        z3="0.468277"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.92199"
                        y3="-0.186753"
                        z3="-0.508084"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.475503"
                        y3="-0.133408"
                        z3="-0.70993"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.013334"
                        y3="-1.541979"
                        z3="-1.085661"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.287067"
                        y3="0.560841"
                        z3="0.439388"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.357666"
                        y3="-0.776975"
                        z3="0.739228"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.60514"
                        y3="1.0651"
                        z3="-0.739479"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.867522"
                        y3="-0.975495"
                        z3="0.72182"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.112142"
                        y3="0.843131"
                        z3="-0.74029"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.472474"
                        y3="-1.693786"
                        z3="-1.542422"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.555418"
                        y3="1.262006"
                        z3="-0.026135"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.418811"
                        y3="-2.141664"
                        z3="-0.427189"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.363543"
                        y3="1.97913"
                        z3="1.052627"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.909013"
                        y3="-2.047808"
                        z3="-0.764206"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.78554"
                        y3="2.30815"
                        z3="0.569031"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.512596"
                        y3="-0.645455"
                        z3="-0.637497"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.863508"
                        y3="1.318287"
                        z3="1.025349"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.564322"
                        y3="-0.163357"
                        z3="0.811302"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.384933"
                        y3="-1.511235"
                        z3="2.040384"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.881289"
                        y3="2.13683"
                        z3="-0.904127"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.334889"
                        y3="0.485766"
                        z3="-1.605183"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.653133"
                        y3="-1.877748"
                        z3="-1.882255"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.156932"
                        y3="-2.229038"
                        z3="-0.24974"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.528672"
                        y3="-0.160949"
                        z3="1.2271"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.368475"
                        y3="1.302655"
                        z3="0.908444"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.094841"
                        y3="-0.162038"
                        z3="1.618219"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.88117"
                        y3="-1.75012"
                        z3="0.875176"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.30561"
                        y3="1.458732"
                        z3="-1.714812"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.361525"
                        y3="1.839111"
                        z3="0.01152"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.099665"
                        y3="-1.692177"
                        z3="-0.082774"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.344785"
                        y3="0.168996"
                        z3="-1.580612"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.824284"
                        y3="-0.770899"
                        z3="-2.011909"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.514691"
                        y3="-2.444999"
                        z3="-2.335883"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.296974"
                        y3="1.987591"
                        z3="-0.805471"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.201318"
                        y3="0.538975"
                        z3="-0.514527"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.173481"
                        y3="-3.179019"
                        z3="-0.181212"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.207638"
                        y3="-1.581773"
                        z3="0.487599"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.408945"
                        y3="1.368278"
                        z3="1.960581"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.841765"
                        y3="2.894219"
                        z3="1.344305"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.071434"
                        y3="-2.426066"
                        z3="-1.778232"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.466077"
                        y3="-2.720122"
                        z3="-0.104259"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.082387"
                        y3="3.299198"
                        z3="0.919999"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.781868"
                        y3="2.380331"
                        z3="-0.523323"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.959849"
                        y3="0.05796"
                        z3="-1.266492"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.527667"
                        y3="-0.655328"
                        z3="-1.045015"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.029667"
                        y3="1.470046"
                        z3="2.096265"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.809232"
                        y3="1.577426"
                        z3="0.538969"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.626813"
                        y3="-0.402885"
                        z3="1.320399"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.325377"
                        y3="-0.748836"
                        z3="1.336368"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.933434"
                        y3="-2.477962"
                        z3="2.264975"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.153301"
                        y3="-0.829266"
                        z3="2.859632"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.465798"
                        y3="-1.6454"
                        z3="2.00822"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.625898"
                        y3="2.616235"
                        z3="-1.849445"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.955298"
                        y3="1.953687"
                        z3="-0.901306"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-4.654389"
                        y3="2.834456"
                        z3="-0.097038"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a52" order="S"/>
                  <bond atomRefs2="a20 a53" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
                  <bond atomRefs2="a20 a55" order="S"/>
               </bondArray>
               <formula concise="C18H35NO">
                  <atomArray count="18 35 1 1" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.19869999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,18,16,17,14,15,12,13,10,11,4,5,6,7,8,9,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:55nONCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s2;s1s6;s1s7;s4;s5;s10;s11;s12;s13;s14;s15;s16s17;s8;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:-4.5226,.2461,.4683;-1.922,-.1868,-.5081;-.4755,-.1334,-.7099;.0133,-1.542,-1.0857;.2871,.5608,.4394;-2.3577,-.777,.7392;-2.6051,1.0651,-.7395;-3.8675,-.9755,.7218;-4.1121,.8431,-.7403;1.4725,-1.6938,-1.5424;1.5554,1.262,-.0261;2.4188,-2.1417,-.4272;2.3635,1.9791,1.0526;3.909,-2.0478,-.7642;3.7855,2.3081,.569;4.5126,-.6455,-.6375;4.8635,1.3183,1.0253;4.5643,-.1634,.8113;-4.3849,-1.5112,2.0404;-4.8813,2.1368,-.9041;-.3349,.4858,-1.6052;-.6531,-1.8777,-1.8823;-.1569,-2.229,-.2497;.5287,-.1609,1.2271;-.3685,1.3027,.9084;-2.0948,-.162,1.6182;-1.8812,-1.7501,.8752;-2.3056,1.4587,-1.7148;-2.3615,1.8391,.0115;-4.0997,-1.6922,-.0828;-4.3448,.169,-1.5806;1.8243,-.7709,-2.0119;1.5147,-2.445,-2.3359;1.297,1.9876,-.8055;2.2013,.539,-.5145;2.1735,-3.179,-.1812;2.2076,-1.5818,.4876;2.4089,1.3683,1.9606;1.8418,2.8942,1.3443;4.0714,-2.4261,-1.7782;4.4661,-2.7201,-.1043;4.0824,3.2992,.92;3.7819,2.3803,-.5233;3.9598,.058,-1.2665;5.5277,-.6553,-1.045;5.0297,1.47,2.0963;5.8092,1.5774,.539;3.6268,-.4029,1.3204;5.3254,-.7488,1.3364;-3.9334,-2.478,2.265;-4.1533,-.8293,2.8596;-5.4658,-1.6454,2.0082;-4.6259,2.6162,-1.8494;-5.9553,1.9537,-.9013;-4.6544,2.8345,-.097;</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">1365</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">158</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1110</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1725.4981320956 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">2.304e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.429 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">0.202 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.636 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="-4.52261082"
                                 y3="0.24612046"
                                 z3="0.46827711">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.92199005"
                                 y3="-0.18675326"
                                 z3="-0.50808359">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.47550282"
                                 y3="-0.13340838"
                                 z3="-0.70993022">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.01333409"
                                 y3="-1.54197924"
                                 z3="-1.08566064">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.28706701"
                                 y3="0.56084079"
                                 z3="0.43938802">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.35766637"
                                 y3="-0.77697505"
                                 z3="0.73922806">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.60514026"
                                 y3="1.06509985"
                                 z3="-0.73947893">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.86752204"
                                 y3="-0.97549457"
                                 z3="0.72181958">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.11214153"
                                 y3="0.84313073"
                                 z3="-0.7402896">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.47247394"
                                 y3="-1.69378635"
                                 z3="-1.5424218">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.55541764"
                                 y3="1.2620064"
                                 z3="-0.0261351">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.41881059"
                                 y3="-2.14166355"
                                 z3="-0.4271891">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.36354293"
                                 y3="1.97912961"
                                 z3="1.05262685">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.90901265"
                                 y3="-2.04780759"
                                 z3="-0.76420574">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.78553962"
                                 y3="2.30814979"
                                 z3="0.56903077">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.51259632"
                                 y3="-0.64545495"
                                 z3="-0.6374974">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.86350797"
                                 y3="1.31828695"
                                 z3="1.02534873">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.56432197"
                                 y3="-0.16335746"
                                 z3="0.81130238">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.38493283"
                                 y3="-1.51123549"
                                 z3="2.0403843">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.88128851"
                                 y3="2.13682955"
                                 z3="-0.90412728">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.33488885"
                                 y3="0.4857665"
                                 z3="-1.60518345">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.65313322"
                                 y3="-1.87774773"
                                 z3="-1.88225527">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.15693182"
                                 y3="-2.22903798"
                                 z3="-0.24973992">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.52867249"
                                 y3="-0.16094862"
                                 z3="1.22709951">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.36847487"
                                 y3="1.30265534"
                                 z3="0.90844428">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.09484138"
                                 y3="-0.16203833"
                                 z3="1.61821851">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.88116976"
                                 y3="-1.75011991"
                                 z3="0.87517583">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.30561034"
                                 y3="1.45873225"
                                 z3="-1.7148124">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.36152524"
                                 y3="1.83911122"
                                 z3="0.01152042">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.09966541"
                                 y3="-1.69217734"
                                 z3="-0.08277414">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.34478502"
                                 y3="0.16899556"
                                 z3="-1.58061184">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.82428376"
                                 y3="-0.77089863"
                                 z3="-2.01190878">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.51469108"
                                 y3="-2.44499875"
                                 z3="-2.33588284">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.29697398"
                                 y3="1.98759098"
                                 z3="-0.80547059">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.20131818"
                                 y3="0.5389754"
                                 z3="-0.51452726">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.17348111"
                                 y3="-3.1790192"
                                 z3="-0.18121209">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.20763767"
                                 y3="-1.58177282"
                                 z3="0.48759872">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.40894476"
                                 y3="1.3682779"
                                 z3="1.9605814">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.84176547"
                                 y3="2.89421893"
                                 z3="1.34430532">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.07143435"
                                 y3="-2.42606585"
                                 z3="-1.77823223">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.4660766"
                                 y3="-2.72012166"
                                 z3="-0.10425863">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.08238658"
                                 y3="3.29919797"
                                 z3="0.9199993">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.78186752"
                                 y3="2.3803307"
                                 z3="-0.52332315">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.95984855"
                                 y3="0.05795968"
                                 z3="-1.26649194">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.52766694"
                                 y3="-0.65532838"
                                 z3="-1.04501541">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.02966705"
                                 y3="1.47004583"
                                 z3="2.0962654">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.80923181"
                                 y3="1.57742607"
                                 z3="0.53896892">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.62681267"
                                 y3="-0.40288537"
                                 z3="1.32039862">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.32537652"
                                 y3="-0.7488363"
                                 z3="1.33636827">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.93343434"
                                 y3="-2.47796238"
                                 z3="2.26497548">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.15330071"
                                 y3="-0.82926625"
                                 z3="2.85963214">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.46579783"
                                 y3="-1.64540005"
                                 z3="2.00821983">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.62589785"
                                 y3="2.61623548"
                                 z3="-1.84944456">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.9552977"
                                 y3="1.95368746"
                                 z3="-0.90130551">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.65438893"
                                 y3="2.83445571"
                                 z3="-0.09703768">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a18 a49" order="S"/>
                           <bond atomRefs2="a19 a50" order="S"/>
                           <bond atomRefs2="a19 a51" order="S"/>
                           <bond atomRefs2="a19 a52" order="S"/>
                           <bond atomRefs2="a20 a53" order="S"/>
                           <bond atomRefs2="a20 a54" order="S"/>
                           <bond atomRefs2="a20 a55" order="S"/>
                        </bondArray>
                        <formula concise="C18H35NO">
                           <atomArray count="18 35 1 1" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.19869999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,18,16,17,14,15,12,13,10,11,4,5,6,7,8,9,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:55nONCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s2;s1s6;s1s7;s4;s5;s10;s11;s12;s13;s14;s15;s16s17;s8;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:-4.5226,.2461,.4683;-1.922,-.1868,-.5081;-.4755,-.1334,-.7099;.0133,-1.542,-1.0857;.2871,.5608,.4394;-2.3577,-.777,.7392;-2.6051,1.0651,-.7395;-3.8675,-.9755,.7218;-4.1121,.8431,-.7403;1.4725,-1.6938,-1.5424;1.5554,1.262,-.0261;2.4188,-2.1417,-.4272;2.3635,1.9791,1.0526;3.909,-2.0478,-.7642;3.7855,2.3081,.569;4.5126,-.6455,-.6375;4.8635,1.3183,1.0253;4.5643,-.1634,.8113;-4.3849,-1.5112,2.0404;-4.8813,2.1368,-.9041;-.3349,.4858,-1.6052;-.6531,-1.8777,-1.8823;-.1569,-2.229,-.2497;.5287,-.1609,1.2271;-.3685,1.3027,.9084;-2.0948,-.162,1.6182;-1.8812,-1.7501,.8752;-2.3056,1.4587,-1.7148;-2.3615,1.8391,.0115;-4.0997,-1.6922,-.0828;-4.3448,.169,-1.5806;1.8243,-.7709,-2.0119;1.5147,-2.445,-2.3359;1.297,1.9876,-.8055;2.2013,.539,-.5145;2.1735,-3.179,-.1812;2.2076,-1.5818,.4876;2.4089,1.3683,1.9606;1.8418,2.8942,1.3443;4.0714,-2.4261,-1.7782;4.4661,-2.7201,-.1043;4.0824,3.2992,.92;3.7819,2.3803,-.5233;3.9598,.058,-1.2665;5.5277,-.6553,-1.045;5.0297,1.47,2.0963;5.8092,1.5774,.539;3.6268,-.4029,1.3204;5.3254,-.7488,1.3364;-3.9334,-2.478,2.265;-4.1533,-.8293,2.8596;-5.4658,-1.6454,2.0082;-4.6259,2.6162,-1.8494;-5.9553,1.9537,-.9013;-4.6544,2.8345,-.097;</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>
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                        id="a1"
                        x3="-4.522611"
                        y3="0.24612"
                        z3="0.468277"/>
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                        id="a2"
                        x3="-1.92199"
                        y3="-0.186753"
                        z3="-0.508084"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.475503"
                        y3="-0.133408"
                        z3="-0.70993"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.013334"
                        y3="-1.541979"
                        z3="-1.085661"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.287067"
                        y3="0.560841"
                        z3="0.439388"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.357666"
                        y3="-0.776975"
                        z3="0.739228"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.60514"
                        y3="1.0651"
                        z3="-0.739479"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.867522"
                        y3="-0.975495"
                        z3="0.72182"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.112142"
                        y3="0.843131"
                        z3="-0.74029"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.472474"
                        y3="-1.693786"
                        z3="-1.542422"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.555418"
                        y3="1.262006"
                        z3="-0.026135"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.418811"
                        y3="-2.141664"
                        z3="-0.427189"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.363543"
                        y3="1.97913"
                        z3="1.052627"/>
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                        id="a14"
                        x3="3.909013"
                        y3="-2.047808"
                        z3="-0.764206"/>
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                        id="a15"
                        x3="3.78554"
                        y3="2.30815"
                        z3="0.569031"/>
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                        id="a16"
                        x3="4.512596"
                        y3="-0.645455"
                        z3="-0.637497"/>
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                        id="a17"
                        x3="4.863508"
                        y3="1.318287"
                        z3="1.025349"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.564322"
                        y3="-0.163357"
                        z3="0.811302"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.384933"
                        y3="-1.511235"
                        z3="2.040384"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.881289"
                        y3="2.13683"
                        z3="-0.904127"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.334889"
                        y3="0.485766"
                        z3="-1.605183"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.653133"
                        y3="-1.877748"
                        z3="-1.882255"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.156932"
                        y3="-2.229038"
                        z3="-0.24974"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.528672"
                        y3="-0.160949"
                        z3="1.2271"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.368475"
                        y3="1.302655"
                        z3="0.908444"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.094841"
                        y3="-0.162038"
                        z3="1.618219"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.88117"
                        y3="-1.75012"
                        z3="0.875176"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.30561"
                        y3="1.458732"
                        z3="-1.714812"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.361525"
                        y3="1.839111"
                        z3="0.01152"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.099665"
                        y3="-1.692177"
                        z3="-0.082774"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.344785"
                        y3="0.168996"
                        z3="-1.580612"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.824284"
                        y3="-0.770899"
                        z3="-2.011909"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.514691"
                        y3="-2.444999"
                        z3="-2.335883"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.296974"
                        y3="1.987591"
                        z3="-0.805471"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.201318"
                        y3="0.538975"
                        z3="-0.514527"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.173481"
                        y3="-3.179019"
                        z3="-0.181212"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.207638"
                        y3="-1.581773"
                        z3="0.487599"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.408945"
                        y3="1.368278"
                        z3="1.960581"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.841765"
                        y3="2.894219"
                        z3="1.344305"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.071434"
                        y3="-2.426066"
                        z3="-1.778232"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.466077"
                        y3="-2.720122"
                        z3="-0.104259"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.082387"
                        y3="3.299198"
                        z3="0.919999"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.781868"
                        y3="2.380331"
                        z3="-0.523323"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.959849"
                        y3="0.05796"
                        z3="-1.266492"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.527667"
                        y3="-0.655328"
                        z3="-1.045015"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.029667"
                        y3="1.470046"
                        z3="2.096265"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.809232"
                        y3="1.577426"
                        z3="0.538969"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.626813"
                        y3="-0.402885"
                        z3="1.320399"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.325377"
                        y3="-0.748836"
                        z3="1.336368"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.933434"
                        y3="-2.477962"
                        z3="2.264975"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.153301"
                        y3="-0.829266"
                        z3="2.859632"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.465798"
                        y3="-1.6454"
                        z3="2.00822"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.625898"
                        y3="2.616235"
                        z3="-1.849445"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.955298"
                        y3="1.953687"
                        z3="-0.901306"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-4.654389"
                        y3="2.834456"
                        z3="-0.097038"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a52" order="S"/>
                  <bond atomRefs2="a20 a53" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
                  <bond atomRefs2="a20 a55" order="S"/>
               </bondArray>
               <formula concise="C18H35NO">
                  <atomArray count="18 35 1 1" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.19869999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,18,16,17,14,15,12,13,10,11,4,5,6,7,8,9,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:55nONCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s2;s1s6;s1s7;s4;s5;s10;s11;s12;s13;s14;s15;s16s17;s8;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:-4.5226,.2461,.4683;-1.922,-.1868,-.5081;-.4755,-.1334,-.7099;.0133,-1.542,-1.0857;.2871,.5608,.4394;-2.3577,-.777,.7392;-2.6051,1.0651,-.7395;-3.8675,-.9755,.7218;-4.1121,.8431,-.7403;1.4725,-1.6938,-1.5424;1.5554,1.262,-.0261;2.4188,-2.1417,-.4272;2.3635,1.9791,1.0526;3.909,-2.0478,-.7642;3.7855,2.3081,.569;4.5126,-.6455,-.6375;4.8635,1.3183,1.0253;4.5643,-.1634,.8113;-4.3849,-1.5112,2.0404;-4.8813,2.1368,-.9041;-.3349,.4858,-1.6052;-.6531,-1.8777,-1.8823;-.1569,-2.229,-.2497;.5287,-.1609,1.2271;-.3685,1.3027,.9084;-2.0948,-.162,1.6182;-1.8812,-1.7501,.8752;-2.3056,1.4587,-1.7148;-2.3615,1.8391,.0115;-4.0997,-1.6922,-.0828;-4.3448,.169,-1.5806;1.8243,-.7709,-2.0119;1.5147,-2.445,-2.3359;1.297,1.9876,-.8055;2.2013,.539,-.5145;2.1735,-3.179,-.1812;2.2076,-1.5818,.4876;2.4089,1.3683,1.9606;1.8418,2.8942,1.3443;4.0714,-2.4261,-1.7782;4.4661,-2.7201,-.1043;4.0824,3.2992,.92;3.7819,2.3803,-.5233;3.9598,.058,-1.2665;5.5277,-.6553,-1.045;5.0297,1.47,2.0963;5.8092,1.5774,.539;3.6268,-.4029,1.3204;5.3254,-.7488,1.3364;-3.9334,-2.478,2.265;-4.1533,-.8293,2.8596;-5.4658,-1.6454,2.0082;-4.6259,2.6162,-1.8494;-5.9553,1.9537,-.9013;-4.6544,2.8345,-.097;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-837.05704868</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1725.49813210</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2562.55518078</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-4560.93918550</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">1998.38400472</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-1669.88080680</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">832.82375812</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00508306</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">79.000077379590</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">79.000077379590</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">158.000154759181</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-85.976059873413</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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21.8059 22.0633 22.1504 22.3737 22.6680 22.8352 23.0451 23.2554 23.4958 23.5914 23.8399 23.9117 23.9361 24.0492 24.2296 24.4290 24.4800 24.6978 24.8322 24.9055 25.0968 25.3192 25.3869 25.4384 25.5916 25.7923 25.8667 26.1145 26.1986 26.3400 26.5247 26.6695 26.7955 27.0611 27.1252 27.3348 27.4435 27.5411 27.5689 27.7099 27.9536 28.1394 28.2128 28.3146 28.3836 28.5947 28.7811 28.8697 28.9779 29.2331 29.3178 29.5389 29.6112 29.7845 29.8811 30.1543 30.2763 30.3417 30.5418 30.7280 30.7695 30.9108 31.0086 31.1389 31.3052 31.6249 31.6847 31.8455 32.0558 32.0709 32.2548 32.2943 32.5256 32.6333 32.7330 32.9785 33.0861 33.3015 33.3296 33.5354 33.6314 33.7510 33.9013 34.0083 34.1905 34.2498 34.3484 34.5137 34.5624 34.6227 34.8408 35.0271 35.0662 35.1914 35.3065 35.4459 35.4551 35.6590 35.8035 36.0956 36.1317 36.2735 36.5555 36.6824 36.8304 36.9399 37.0223 37.1765 37.3580 37.4616 37.5235 37.6664 37.7934 38.0145 38.1969 38.2330 38.4236 38.6577 38.7036 38.9416 38.9693 39.1261 39.3672 39.5131 39.5776 39.6923 39.7578 39.8999 40.0138 40.1083 40.2481 40.4135 40.4808 40.5472 40.5907 40.7234 40.9688 41.1206 41.1919 41.3291 41.5041 41.6128 41.7788 41.8684 41.9122 42.0796 42.1547 42.2373 42.3124 42.4652 42.6476 42.6724 42.7149 42.9008 42.9263 43.1000 43.2588 43.3226 43.4284 43.5819 43.6046 43.7184 43.8537 43.9259 43.9952 44.1097 44.2529 44.3560 44.6514 44.7184 44.8747 44.9175 45.1258 45.3133 45.4981 45.5747 45.7510 45.8147 46.0120 46.1019 46.3255 46.4705 46.5432 46.6823 46.8574 47.0266 47.2475 47.4803 47.6343 47.7932 47.8939 48.1301 48.2832 48.3497 48.5854 48.6673 48.8958 49.1289 49.2534 49.5559 49.5880 49.9424 50.0851 50.1126 50.6476 50.8366 51.0952 51.2062 51.4189 51.7794 51.8631 52.3520 52.8320 52.9945 53.1000 53.3104 53.4447 53.9310 54.2267 54.3394 54.7261 55.1371 55.3580 55.5145 55.8098 56.0003 56.5991 56.7870 57.2701 57.3419 57.9728 58.3533 58.4214 58.7726 58.8443 59.0559 59.2339 59.3475 59.7488 59.8814 60.1410 60.5009 60.7650 61.2394 61.4645 61.7094 61.9378 62.2320 62.4266 62.4830 62.8631 63.0185 63.0799 63.4864 63.6704 64.3223 64.7584 64.9069 65.0959 65.2312 65.3507 65.7964 66.0855 66.3698 67.0315 67.2373 67.4112 67.7703 68.1385 68.7286 69.2344 69.3755 69.4862 69.6048 69.9928 70.2098 70.3382 70.6671 70.7650 70.8948 71.0788 71.3196 71.6452 71.8213 71.9574 72.0723 72.1825 72.3871 72.6616 72.8581 72.9953 73.1906 73.4214 73.5783 73.7651 73.8137 73.9770 74.2135 74.2743 74.5410 74.7786 74.9825 75.2363 75.4850 75.6535 75.8075 75.9643 76.1518 76.3144 76.6737 76.8041 77.0781 77.2154 77.2642 77.4921 77.5713 77.8942 78.0657 78.0982 78.3361 78.5551 78.7454 78.8714 78.9880 79.4256 79.6381 79.7804 79.8870 79.9524 80.2043 80.3674 80.5094 80.5933 80.7106 81.0487 81.1798 81.3890 81.4885 81.6376 81.6736 81.7425 81.9416 82.1655 82.3686 82.4393 82.5656 82.8160 82.9067 83.0871 83.2277 83.3495 83.5226 83.5887 83.6663 83.7787 83.9256 84.1930 84.2123 84.2646 84.6013 84.6868 84.7758 85.0756 85.3776 85.5358 85.6543 85.7319 85.8560 85.9533 86.0251 86.2150 86.3032 86.3881 86.8358 86.8846 87.0492 87.1592 87.2644 87.3614 87.5225 87.5968 87.7935 87.8807 87.9301 88.0793 88.2891 88.4264 88.5235 88.6508 88.7050 88.8507 88.9430 89.0996 89.1738 89.2678 89.5217 89.5861 89.6776 89.7908 90.0461 90.0819 90.3026 90.3905 90.4209 90.6856 90.7576 90.9524 90.9938 91.1908 91.3474 91.5936 91.6629 91.7263 91.8415 91.8827 92.1312 92.1883 92.3126 92.3864 92.4845 92.6983 92.9872 93.0859 93.1430 93.3771 93.4429 93.6991 93.8093 94.0270 94.0458 94.1428 94.3326 94.4021 94.4287 94.7361 94.8698 94.8857 95.1729 95.3319 95.4868 95.6528 95.9055 96.0986 96.1437 96.2613 96.4503 96.6263 96.7547 97.0056 97.0420 97.2791 97.4096 97.5258 97.5857 97.6262 97.9850 98.1389 98.3893 98.5428 98.7158 98.8569 99.0179 99.3831 99.4665 99.5371 99.8368 100.0624 100.2136 100.3562 100.4267 100.5297 100.6969 100.8424 101.0702 101.2199 101.3802 101.5493 101.5885 101.6146 101.8305 102.0234 102.0844 102.1426 102.5162 102.6269 102.7383 102.9204 103.1599 103.2839 103.5561 103.5864 103.7933 103.8737 103.9429 104.1416 104.2626 104.2860 104.4405 104.5679 104.7278 104.9277 105.0645 105.1502 105.4273 105.5642 105.6965 105.9206 106.1697 106.2127 106.4182 106.4403 106.6941 106.8882 107.0845 107.2362 107.3804 107.5707 107.6698 107.7826 107.8848 107.9756 108.2852 108.4315 108.4709 108.5284 108.6796 108.8468 109.0320 109.1187 109.3996 109.5189 109.6696 109.7912 109.8320 109.9553 110.0878 110.1218 110.2636 110.4774 110.6334 110.6646 110.8651 111.0104 111.1934 111.3731 111.4223 111.6293 111.6609 111.7643 111.8270 111.9831 112.1541 112.2385 112.4934 112.5790 112.6300 112.7094 112.9193 113.0969 113.1338 113.3948 113.4650 113.6165 113.6778 113.7339 114.1178 114.1837 114.2542 114.4932 114.5907 114.6610 114.8788 114.9751 115.0218 115.0938 115.2676 115.4013 115.5357 115.6554 115.7878 115.8276 116.1489 116.2584 116.3265 116.4470 116.7363 116.7974 116.9854 117.0998 117.2584 117.3437 117.5172 117.6690 117.8031 117.9868 118.0125 118.2304 118.4122 118.4754 118.5780 118.7401 118.9047 119.0536 119.1187 119.2769 119.3194 119.5781 119.8738 119.9744 119.9888 120.1552 120.3090 120.5571 120.6176 120.7387 120.7951 121.0475 121.1803 121.2084 121.3263 121.4051 121.6094 121.7172 121.9121 122.2397 122.3803 122.4967 122.6179 122.7711 122.8946 123.1027 123.3492 123.4969 123.5353 123.6637 123.8270 123.9259 124.2383 124.3519 124.3946 124.6222 124.7365 124.9011 124.9370 124.9503 125.2048 125.6877 125.7611 125.9699 126.1346 126.4848 126.7820 126.9425 127.0796 127.2516 127.3785 127.4596 127.9264 128.1662 128.3273 128.6541 128.8922 129.1902 129.3650 129.4840 129.7660 129.8464 129.9375 130.0381 130.3776 130.4855 130.6787 130.8549 130.9889 131.2429 131.3645 131.5776 131.6325 131.8397 132.0591 132.2239 132.3047 132.3772 132.6411 132.9006 133.1262 133.1974 133.3761 133.5076 133.7533 133.9011 134.0083 134.0496 134.5365 134.6391 134.8255 135.0645 135.1338 135.2170 135.3218 135.6657 135.7163 135.8471 135.9303 136.1747 136.5855 136.6897 136.8664 137.2167 137.3807 137.5803 137.7522 137.8671 138.1153 138.4710 138.6583 138.8812 139.0622 139.1588 139.3553 139.5283 139.7352 139.8474 139.9436 140.1180 140.4672 140.8201 140.8547 141.0943 141.3153 141.6120 141.7443 141.8061 141.9113 142.3842 142.5783 142.8905 143.0141 143.2470 143.2698 143.5520 143.8504 144.2379 144.3380 144.4425 144.5818 145.0481 145.1361 145.3935 145.8034 146.2787 146.3175 146.4503 146.5289 146.8382 147.0791 147.3718 147.4455 147.6354 148.1997 148.3921 148.4330 148.8164 148.8754 149.0024 149.6108 149.7986 149.9844 150.0559 150.3253 150.5376 150.6660 150.9003 151.0615 151.2952 151.5964 151.7731 152.0053 152.1539 152.4029 152.6240 152.7919 153.0875 153.2486 153.3768 153.4550 153.4685 153.6374 153.7394 154.3200 154.3449 154.4338 154.6138 154.7253 154.7985 155.1190 155.2373 155.3573 155.5367 155.6655 155.8047 155.8595 156.0870 156.2348 156.4229 156.5164 156.7878 156.9334 157.1585 157.4204 157.6213 157.7702 157.8544 158.0719 158.2884 158.5207 158.6263 158.7160 158.8481 159.0632 159.4458 159.9155 160.0077 160.1332 160.5828 160.7181 160.8923 161.5442 161.8481 161.9211 162.1996 162.3215 163.2830 163.7984 163.9264 164.5794 164.8988 165.6720 166.2625 166.6714 167.8755 168.8575 169.1845 172.6857 175.8618 176.2060 176.7513 188.2329 192.9187 195.5802 205.4567 207.0615 629.6135 635.2609 636.5192 637.8509 638.3370 639.2049 639.6864 641.2547 641.5383 642.0600 643.0100 643.2682 643.4732 644.5458 644.7896 646.8589 647.4015 647.9922 903.3370 1215.4222</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="55">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="55">O N 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 H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="55">-0.323343 -0.148090 0.079283 -0.186445 -0.179832 -0.123681 -0.122387 0.146897 0.166240 -0.112438 -0.142719 -0.149144 -0.109000 -0.156674 -0.142429 -0.129832 -0.166574 -0.117613 -0.264608 -0.266429 0.049869 0.087416 0.060857 0.078466 0.083516 0.067108 0.086536 0.073526 0.059740 0.046491 0.043291 0.063267 0.084484 0.083106 -0.004948 0.079139 0.063371 0.059392 0.081523 0.072069 0.073870 0.077840 0.066565 0.063130 0.080608 0.075496 0.064880 0.060691 0.080163 0.071550 0.079653 0.092653 0.071380 0.092776 0.079343</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="55">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="55">O N 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 H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="55">8.3233 7.1481 5.9207 6.1864 6.1798 6.1237 6.1224 5.8531 5.8338 6.1124 6.1427 6.1491 6.1090 6.1567 6.1424 6.1298 6.1666 6.1176 6.2646 6.2664 0.9501 0.9126 0.9391 0.9215 0.9165 0.9329 0.9135 0.9265 0.9403 0.9535 0.9567 0.9367 0.9155 0.9169 1.0049 0.9209 0.9366 0.9406 0.9185 0.9279 0.9261 0.9222 0.9334 0.9369 0.9194 0.9245 0.9351 0.9393 0.9198 0.9284 0.9203 0.9073 0.9286 0.9072 0.9207</array>
                     <array dataType="xsd:double" dictRef="o:za" size="55">8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 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="55">-0.3233 -0.1481 0.0793 -0.1864 -0.1798 -0.1237 -0.1224 0.1469 0.1662 -0.1124 -0.1427 -0.1491 -0.1090 -0.1567 -0.1424 -0.1298 -0.1666 -0.1176 -0.2646 -0.2664 0.0499 0.0874 0.0609 0.0785 0.0835 0.0671 0.0865 0.0735 0.0597 0.0465 0.0433 0.0633 0.0845 0.0831 -0.0049 0.0791 0.0634 0.0594 0.0815 0.0721 0.0739 0.0778 0.0666 0.0631 0.0806 0.0755 0.0649 0.0607 0.0802 0.0716 0.0797 0.0927 0.0714 0.0928 0.0793</array>
                     <array dataType="xsd:double" dictRef="o:va" size="55">2.0413 2.8910 3.9493 3.9246 3.8536 3.8890 3.9410 3.9389 3.8886 3.8427 3.9117 3.8580 3.8560 3.9582 3.8674 3.8848 3.9524 3.8426 3.9444 3.9461 1.0064 1.0284 1.0123 1.0018 1.0122 1.0178 1.0065 1.0126 1.0172 1.0186 1.0197 1.0072 1.0037 1.0144 1.0251 1.0103 1.0114 1.0136 1.0091 1.0091 1.0075 1.0089 1.0058 1.0002 1.0090 1.0060 1.0115 1.0134 1.0093 1.0069 1.0133 1.0115 1.0070 1.0114 1.0132</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="55">2.0413 2.8910 3.9493 3.9246 3.8536 3.8890 3.9410 3.9389 3.8886 3.8427 3.9117 3.8580 3.8560 3.9582 3.8674 3.8848 3.9524 3.8426 3.9444 3.9461 1.0064 1.0284 1.0123 1.0018 1.0122 1.0178 1.0065 1.0126 1.0172 1.0186 1.0197 1.0072 1.0037 1.0144 1.0251 1.0103 1.0114 1.0136 1.0091 1.0091 1.0075 1.0089 1.0058 1.0002 1.0090 1.0060 1.0115 1.0134 1.0093 1.0069 1.0133 1.0115 1.0070 1.0114 1.0132</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="55">0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="56">1.0184 1.0114 0.9782 0.9341 0.9935 0.9680 0.8881 1.0092 0.9069 1.0075 1.0042 0.9304 0.9981 1.0187 0.9378 0.9976 0.9824 0.9341 0.9810 1.0037 0.9320 1.0109 0.9335 0.9999 0.9033 1.0166 0.9933 0.9353 0.9949 1.0292 0.9346 0.9959 1.0136 0.8959 1.0224 0.9994 0.9475 1.0048 1.0112 0.9434 1.0089 1.0089 0.9152 1.0083 0.9935 0.9357 1.0113 1.0093 1.0058 0.9959 0.9891 0.9932 0.9962 0.9891 0.9963 0.9936</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="56">0 7 0 8 1 2 1 5 1 6 2 3 2 4 2 20 3 9 3 21 3 22 4 10 4 23 4 24 5 7 5 25 5 26 6 8 6 27 6 28 7 18 7 29 8 19 8 30 9 11 9 31 9 32 10 12 10 33 10 34 11 13 11 35 11 36 12 14 12 37 12 38 13 15 13 39 13 40 14 16 14 41 14 42 15 17 15 43 15 44 16 17 16 45 16 46 17 47 17 48 18 49 18 50 18 51 19 52 19 53 19 54</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.028762900</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-837.085811581988</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">13.33518 -12.78720 0.54798 0.46246 -0.52839 -0.06594 1.23385 -1.39094 -0.15709</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.57386</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.45863</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
