<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="49">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="49">1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.115194"
                        y3="-0.899533"
                        z3="-0.851989"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.310274"
                        y3="-2.252796"
                        z3="0.481872"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.727334"
                        y3="-0.412775"
                        z3="1.75599"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.108251"
                        y3="-0.746059"
                        z3="-2.564712"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.161614"
                        y3="-0.876897"
                        z3="-0.461446"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.732881"
                        y3="0.520399"
                        z3="1.033497"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.620235"
                        y3="-0.422294"
                        z3="0.27302"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.220693"
                        y3="-0.15867"
                        z3="-0.224628"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.218736"
                        y3="0.094123"
                        z3="2.387081"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.976641"
                        y3="2.006618"
                        z3="0.934251"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.778084"
                        y3="0.036855"
                        z3="-0.519988"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.205754"
                        y3="-1.229216"
                        z3="-0.136183"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.039867"
                        y3="-0.379462"
                        z3="-0.392617"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.039848"
                        y3="-1.712409"
                        z3="-0.732641"/>
                  <atom elementType="C"
                        id="a15"
                        x3="7.121993"
                        y3="0.158532"
                        z3="-1.280318"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.502743"
                        y3="-1.391064"
                        z3="0.611602"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.56462"
                        y3="0.627382"
                        z3="0.570579"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.96791"
                        y3="0.529552"
                        z3="-0.695671"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.193939"
                        y3="1.485663"
                        z3="1.604575"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.129772"
                        y3="1.246128"
                        z3="-1.278759"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.138725"
                        y3="2.485133"
                        z3="0.933794"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.989285"
                        y3="1.826318"
                        z3="-0.153469"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.381284"
                        y3="-0.25298"
                        z3="0.76333"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.070103"
                        y3="-0.417318"
                        z3="-1.412175"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.730305"
                        y3="-1.393162"
                        z3="0.74344"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.113955"
                        y3="0.491552"
                        z3="-1.086616"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.23273"
                        y3="0.519658"
                        z3="2.583407"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.897089"
                        y3="0.450213"
                        z3="3.164541"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.13681"
                        y3="-0.985297"
                        z3="2.488458"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.071778"
                        y3="2.559818"
                        z3="1.191252"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.283894"
                        y3="2.322078"
                        z3="-0.061846"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.761309"
                        y3="2.309798"
                        z3="1.629532"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.571327"
                        y3="0.781579"
                        z3="-1.283424"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.917032"
                        y3="-2.445432"
                        z3="0.062818"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.216797"
                        y3="-2.22357"
                        z3="-1.678101"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.913084"
                        y3="0.632647"
                        z3="-0.69374"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.744757"
                        y3="0.893685"
                        z3="-1.990249"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.596857"
                        y3="-0.643839"
                        z3="-1.850734"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.958933"
                        y3="-2.250399"
                        z3="0.113956"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.708317"
                        y3="-1.7628"
                        z3="1.254189"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.272831"
                        y3="-0.962986"
                        z3="1.257945"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.736134"
                        y3="0.855499"
                        z3="2.317019"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.42696"
                        y3="1.998177"
                        z3="2.189559"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.769893"
                        y3="2.039841"
                        z3="-1.941763"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.711528"
                        y3="0.573922"
                        z3="-1.913424"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.781509"
                        y3="2.947193"
                        z3="1.684403"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.549635"
                        y3="3.293311"
                        z3="0.490797"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.697166"
                        y3="2.547778"
                        z3="-0.563714"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.585621"
                        y3="1.025025"
                        z3="0.291664"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
               </bondArray>
               <formula concise="C19H25NO4">
                  <atomArray count="19 25 1 4" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2075999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,9,10,21,22,19,20,11,14,13,17,18,7,8,23,24,12,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)(21,22)/CRV:9.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:49nOO1O1O1NCCCCCC3C3C3CCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s1s2s8;s11;s1s5;s13;s13;;s17;s17;s18;s19;s20s21;s3s5s17;s4s5s18;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s22;s22;/rC:.1152,-.8995,-.852;1.3103,-2.2528,.4819;-1.7273,-.4128,1.756;-3.1083,-.7461,-2.5647;-2.1616,-.8769,-.4614;2.7329,.5204,1.0335;3.6202,-.4223,.273;2.2207,-.1587,-.2246;2.2187,.0941,2.3871;2.9766,2.0066,.9343;4.7781,.0369,-.52;1.2058,-1.2292,-.1362;6.0399,-.3795,-.3926;-1.0398,-1.7124,-.7326;7.122,.1585,-1.2803;6.5027,-1.3911,.6116;-3.5646,.6274,.5706;-3.9679,.5296,-.6957;-4.1939,1.4857,1.6046;-5.1298,1.2461,-1.2788;-5.1387,2.4851,.9338;-5.9893,1.8263,-.1535;-2.3813,-.253,.7633;-3.0701,-.4173,-1.4122;3.7303,-1.3932,.7434;2.114,.4916,-1.0866;1.2327,.5197,2.5834;2.8971,.4502,3.1645;2.1368,-.9853,2.4885;2.0718,2.5598,1.1913;3.2839,2.3221,-.0618;3.7613,2.3098,1.6295;4.5713,.7816,-1.2834;-.917,-2.4454,.0628;-1.2168,-2.2236,-1.6781;7.9131,.6326,-.6937;6.7448,.8937,-1.9902;7.5969,-.6438,-1.8507;6.9589,-2.2504,.114;5.7083,-1.7628,1.2542;7.2728,-.963,1.2579;-4.7361,.8555,2.317;-3.427,1.9982,2.1896;-4.7699,2.0398,-1.9418;-5.7115,.5739,-1.9134;-5.7815,2.9472,1.6844;-4.5496,3.2933,.4908;-6.6972,2.5478,-.5637;-6.5856,1.025,.2917;</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">1451</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">178</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1094</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2058.1877524821 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">1.488e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.288 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">0.250 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.544 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.11519446"
                                 y3="-0.89953267"
                                 z3="-0.85198887">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.31027431"
                                 y3="-2.25279623"
                                 z3="0.48187158">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.72733372"
                                 y3="-0.4127751"
                                 z3="1.75598961">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.10825125"
                                 y3="-0.74605892"
                                 z3="-2.56471202">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.16161438"
                                 y3="-0.87689673"
                                 z3="-0.46144557">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.73288082"
                                 y3="0.52039882"
                                 z3="1.03349711">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.62023523"
                                 y3="-0.42229432"
                                 z3="0.27302048">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.22069343"
                                 y3="-0.15867034"
                                 z3="-0.22462763">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.21873578"
                                 y3="0.09412318"
                                 z3="2.38708143">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.97664147"
                                 y3="2.00661802"
                                 z3="0.93425114">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.77808361"
                                 y3="0.03685475"
                                 z3="-0.51998797">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.20575355"
                                 y3="-1.229216"
                                 z3="-0.13618288">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.03986691"
                                 y3="-0.37946247"
                                 z3="-0.3926173">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.03984752"
                                 y3="-1.71240939"
                                 z3="-0.73264094">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="7.12199323"
                                 y3="0.15853191"
                                 z3="-1.28031819">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.50274324"
                                 y3="-1.39106433"
                                 z3="0.611602">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.56461972"
                                 y3="0.6273819"
                                 z3="0.57057946">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.9679097"
                                 y3="0.52955171"
                                 z3="-0.6956712">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.19393904"
                                 y3="1.48566269"
                                 z3="1.60457482">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.12977227"
                                 y3="1.24612759"
                                 z3="-1.27875918">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.1387254"
                                 y3="2.4851325"
                                 z3="0.93379441">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.98928523"
                                 y3="1.8263175"
                                 z3="-0.15346927">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.38128435"
                                 y3="-0.25297957"
                                 z3="0.76332983">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.07010303"
                                 y3="-0.4173183"
                                 z3="-1.41217511">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.73030549"
                                 y3="-1.39316188"
                                 z3="0.7434403">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.11395458"
                                 y3="0.49155234"
                                 z3="-1.08661554">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.23272971"
                                 y3="0.51965799"
                                 z3="2.58340713">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.89708885"
                                 y3="0.45021291"
                                 z3="3.16454088">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.13680959"
                                 y3="-0.98529662"
                                 z3="2.48845755">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.07177823"
                                 y3="2.55981806"
                                 z3="1.19125177">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.28389381"
                                 y3="2.3220781"
                                 z3="-0.06184584">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.76130866"
                                 y3="2.30979823"
                                 z3="1.62953217">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.5713266"
                                 y3="0.78157943"
                                 z3="-1.28342398">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.91703223"
                                 y3="-2.44543165"
                                 z3="0.06281806">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.21679656"
                                 y3="-2.2235697"
                                 z3="-1.6781006">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.91308433"
                                 y3="0.63264658"
                                 z3="-0.69373984">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.74475675"
                                 y3="0.8936847"
                                 z3="-1.99024851">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.59685709"
                                 y3="-0.64383911"
                                 z3="-1.85073351">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.95893329"
                                 y3="-2.25039941"
                                 z3="0.11395632">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.70831748"
                                 y3="-1.76280025"
                                 z3="1.25418902">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.27283069"
                                 y3="-0.96298577"
                                 z3="1.25794549">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.73613381"
                                 y3="0.85549876"
                                 z3="2.31701899">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.42696043"
                                 y3="1.99817695"
                                 z3="2.18955918">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.76989294"
                                 y3="2.03984069"
                                 z3="-1.94176324">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.71152807"
                                 y3="0.57392213"
                                 z3="-1.91342432">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.78150899"
                                 y3="2.94719338"
                                 z3="1.68440304">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.54963547"
                                 y3="3.29331138"
                                 z3="0.49079663">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.69716634"
                                 y3="2.54777798"
                                 z3="-0.56371356">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.58562117"
                                 y3="1.02502451"
                                 z3="0.29166404">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                        </bondArray>
                        <formula concise="C19H25NO4">
                           <atomArray count="19 25 1 4" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2075999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,9,10,21,22,19,20,11,14,13,17,18,7,8,23,24,12,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)(21,22)/CRV:9.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:49nOO1O1O1NCCCCCC3C3C3CCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s1s2s8;s11;s1s5;s13;s13;;s17;s17;s18;s19;s20s21;s3s5s17;s4s5s18;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s22;s22;/rC:.1152,-.8995,-.852;1.3103,-2.2528,.4819;-1.7273,-.4128,1.756;-3.1083,-.7461,-2.5647;-2.1616,-.8769,-.4614;2.7329,.5204,1.0335;3.6202,-.4223,.273;2.2207,-.1587,-.2246;2.2187,.0941,2.3871;2.9766,2.0066,.9343;4.7781,.0369,-.52;1.2058,-1.2292,-.1362;6.0399,-.3795,-.3926;-1.0398,-1.7124,-.7326;7.122,.1585,-1.2803;6.5027,-1.3911,.6116;-3.5646,.6274,.5706;-3.9679,.5296,-.6957;-4.1939,1.4857,1.6046;-5.1298,1.2461,-1.2788;-5.1387,2.4851,.9338;-5.9893,1.8263,-.1535;-2.3813,-.253,.7633;-3.0701,-.4173,-1.4122;3.7303,-1.3932,.7434;2.114,.4916,-1.0866;1.2327,.5197,2.5834;2.8971,.4502,3.1645;2.1368,-.9853,2.4885;2.0718,2.5598,1.1913;3.2839,2.3221,-.0618;3.7613,2.3098,1.6295;4.5713,.7816,-1.2834;-.917,-2.4454,.0628;-1.2168,-2.2236,-1.6781;7.9131,.6326,-.6937;6.7448,.8937,-1.9902;7.5969,-.6438,-1.8507;6.9589,-2.2504,.114;5.7083,-1.7628,1.2542;7.2728,-.963,1.2579;-4.7361,.8555,2.317;-3.427,1.9982,2.1896;-4.7699,2.0398,-1.9418;-5.7115,.5739,-1.9134;-5.7815,2.9472,1.6844;-4.5496,3.2933,.4908;-6.6972,2.5478,-.5637;-6.5856,1.025,.2917;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.115194"
                        y3="-0.899533"
                        z3="-0.851989"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.310274"
                        y3="-2.252796"
                        z3="0.481872"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.727334"
                        y3="-0.412775"
                        z3="1.75599"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.108251"
                        y3="-0.746059"
                        z3="-2.564712"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.161614"
                        y3="-0.876897"
                        z3="-0.461446"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.732881"
                        y3="0.520399"
                        z3="1.033497"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.620235"
                        y3="-0.422294"
                        z3="0.27302"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.220693"
                        y3="-0.15867"
                        z3="-0.224628"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.218736"
                        y3="0.094123"
                        z3="2.387081"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.976641"
                        y3="2.006618"
                        z3="0.934251"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.778084"
                        y3="0.036855"
                        z3="-0.519988"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.205754"
                        y3="-1.229216"
                        z3="-0.136183"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.039867"
                        y3="-0.379462"
                        z3="-0.392617"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.039848"
                        y3="-1.712409"
                        z3="-0.732641"/>
                  <atom elementType="C"
                        id="a15"
                        x3="7.121993"
                        y3="0.158532"
                        z3="-1.280318"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.502743"
                        y3="-1.391064"
                        z3="0.611602"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.56462"
                        y3="0.627382"
                        z3="0.570579"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.96791"
                        y3="0.529552"
                        z3="-0.695671"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.193939"
                        y3="1.485663"
                        z3="1.604575"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.129772"
                        y3="1.246128"
                        z3="-1.278759"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.138725"
                        y3="2.485133"
                        z3="0.933794"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.989285"
                        y3="1.826318"
                        z3="-0.153469"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.381284"
                        y3="-0.25298"
                        z3="0.76333"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.070103"
                        y3="-0.417318"
                        z3="-1.412175"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.730305"
                        y3="-1.393162"
                        z3="0.74344"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.113955"
                        y3="0.491552"
                        z3="-1.086616"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.23273"
                        y3="0.519658"
                        z3="2.583407"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.897089"
                        y3="0.450213"
                        z3="3.164541"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.13681"
                        y3="-0.985297"
                        z3="2.488458"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.071778"
                        y3="2.559818"
                        z3="1.191252"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.283894"
                        y3="2.322078"
                        z3="-0.061846"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.761309"
                        y3="2.309798"
                        z3="1.629532"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.571327"
                        y3="0.781579"
                        z3="-1.283424"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.917032"
                        y3="-2.445432"
                        z3="0.062818"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.216797"
                        y3="-2.22357"
                        z3="-1.678101"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.913084"
                        y3="0.632647"
                        z3="-0.69374"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.744757"
                        y3="0.893685"
                        z3="-1.990249"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.596857"
                        y3="-0.643839"
                        z3="-1.850734"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.958933"
                        y3="-2.250399"
                        z3="0.113956"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.708317"
                        y3="-1.7628"
                        z3="1.254189"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.272831"
                        y3="-0.962986"
                        z3="1.257945"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.736134"
                        y3="0.855499"
                        z3="2.317019"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.42696"
                        y3="1.998177"
                        z3="2.189559"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.769893"
                        y3="2.039841"
                        z3="-1.941763"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.711528"
                        y3="0.573922"
                        z3="-1.913424"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.781509"
                        y3="2.947193"
                        z3="1.684403"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.549635"
                        y3="3.293311"
                        z3="0.490797"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.697166"
                        y3="2.547778"
                        z3="-0.563714"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.585621"
                        y3="1.025025"
                        z3="0.291664"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
               </bondArray>
               <formula concise="C19H25NO4">
                  <atomArray count="19 25 1 4" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2075999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,9,10,21,22,19,20,11,14,13,17,18,7,8,23,24,12,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)(21,22)/CRV:9.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:49nOO1O1O1NCCCCCC3C3C3CCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s1s2s8;s11;s1s5;s13;s13;;s17;s17;s18;s19;s20s21;s3s5s17;s4s5s18;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s22;s22;/rC:.1152,-.8995,-.852;1.3103,-2.2528,.4819;-1.7273,-.4128,1.756;-3.1083,-.7461,-2.5647;-2.1616,-.8769,-.4614;2.7329,.5204,1.0335;3.6202,-.4223,.273;2.2207,-.1587,-.2246;2.2187,.0941,2.3871;2.9766,2.0066,.9343;4.7781,.0369,-.52;1.2058,-1.2292,-.1362;6.0399,-.3795,-.3926;-1.0398,-1.7124,-.7326;7.122,.1585,-1.2803;6.5027,-1.3911,.6116;-3.5646,.6274,.5706;-3.9679,.5296,-.6957;-4.1939,1.4857,1.6046;-5.1298,1.2461,-1.2788;-5.1387,2.4851,.9338;-5.9893,1.8263,-.1535;-2.3813,-.253,.7633;-3.0701,-.4173,-1.4122;3.7303,-1.3932,.7434;2.114,.4916,-1.0866;1.2327,.5197,2.5834;2.8971,.4502,3.1645;2.1368,-.9853,2.4885;2.0718,2.5598,1.1913;3.2839,2.3221,-.0618;3.7613,2.3098,1.6295;4.5713,.7816,-1.2834;-.917,-2.4454,.0628;-1.2168,-2.2236,-1.6781;7.9131,.6326,-.6937;6.7448,.8937,-1.9902;7.5969,-.6438,-1.8507;6.9589,-2.2504,.114;5.7083,-1.7628,1.2542;7.2728,-.963,1.2579;-4.7361,.8555,2.317;-3.427,1.9982,2.1896;-4.7699,2.0398,-1.9418;-5.7115,.5739,-1.9134;-5.7815,2.9472,1.6844;-4.5496,3.2933,.4908;-6.6972,2.5478,-.5637;-6.5856,1.025,.2917;</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">-1094.85535199</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2058.18775248</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3153.04310447</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5578.27922937</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2425.23612490</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2184.95511427</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1090.09976228</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00436253</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">88.999882623213</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">88.999882623213</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">177.999765246427</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-105.972788735759</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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102.6788 102.9583 102.9621 103.1213 103.2252 103.4577 103.5623 103.6590 103.6858 103.8673 104.2419 104.3786 104.6622 104.7524 104.9586 105.1649 105.3651 105.4192 105.6804 105.8399 106.2063 106.3182 106.4382 106.5398 106.6554 106.8851 107.1299 107.1738 107.4567 107.6753 107.9177 108.0894 108.2381 108.4769 108.6429 108.8401 108.8926 109.0734 109.3463 109.4155 109.5843 109.6031 109.8194 109.9163 110.0293 110.2665 110.4761 110.5814 110.6730 110.7963 110.9516 111.0548 111.4051 111.4809 111.5314 111.7637 111.8489 111.9765 112.1098 112.3279 112.5776 112.6670 112.7143 113.0470 113.2844 113.4068 113.4547 113.6691 113.6812 113.9712 114.1000 114.2883 114.4614 114.6203 114.6753 114.7675 114.8278 114.8983 114.9676 115.0379 115.1007 115.3980 115.4997 115.5874 115.7984 116.0977 116.2675 116.4338 116.5581 116.8408 116.9346 116.9988 117.0942 117.3136 117.3952 117.5380 117.5931 117.6860 117.7997 117.9190 118.2159 118.3356 118.5984 118.7998 118.9255 118.9910 119.4887 119.6602 119.7899 119.8271 119.9641 120.1823 120.3135 120.6961 120.8428 121.0631 121.1836 121.2937 121.8517 122.0103 122.3911 122.4341 122.5955 122.7905 123.2673 123.3274 123.5055 123.6181 123.8225 124.2145 124.4012 124.7620 124.9971 125.3833 125.5973 125.7996 125.9084 126.0122 126.2148 126.5125 126.5408 126.8704 127.0902 127.4129 127.6190 127.8209 128.2710 128.4028 128.4413 128.5724 129.0141 129.2320 129.3096 129.5274 129.6368 129.8163 129.9557 130.0976 130.3694 130.4828 130.7722 130.9380 131.0454 131.3307 131.5555 131.8015 131.8603 132.1174 132.4859 132.9393 133.3167 133.5183 133.6024 133.7828 133.9182 133.9904 134.0918 134.4741 134.8204 135.0204 135.0997 135.4985 135.7898 135.8097 136.3673 137.1362 137.2322 137.3715 137.7059 138.3706 138.5143 138.7572 138.8837 138.9913 139.3439 139.4396 139.7291 140.0290 140.1363 140.2582 140.8117 140.9414 141.1835 141.3652 141.7484 141.8373 142.2612 142.5798 142.6658 142.8561 143.0840 143.3533 143.4848 143.5727 143.9810 144.0866 144.3445 144.6606 144.7476 145.0086 145.1342 145.1947 145.3007 145.5069 145.7284 145.9114 146.2234 146.3201 146.4546 146.6332 146.9004 147.0386 147.2618 147.4469 147.7699 147.9327 148.0847 148.2738 148.5673 148.8300 148.9766 149.2380 149.4516 149.5841 149.7281 149.8211 150.0123 150.0729 150.3830 150.4673 150.7529 150.8051 150.8579 150.9701 151.2701 151.4724 151.7749 152.0353 152.2337 152.2567 152.6024 152.7759 153.2854 153.5321 153.7189 153.9155 153.9704 154.1731 154.2929 154.7760 155.1829 155.3652 155.7613 155.9882 156.3747 156.5973 156.8278 157.2502 157.4132 157.5398 157.6927 157.8207 157.9010 158.0353 158.9140 159.1077 159.4379 159.5012 159.7024 159.7870 160.0431 160.1512 160.1692 161.3080 161.8550 162.2365 163.2329 163.5632 164.7260 166.1996 166.5776 167.5583 168.9337 171.1537 171.7595 171.8896 172.7821 174.2358 175.9851 176.2043 176.7193 176.9463 178.2629 179.7492 180.7108 182.0070 182.5220 183.0987 184.9985 186.9522 187.8138 188.3484 188.7382 189.2579 192.7460 192.9331 195.0465 196.3467 196.4513 197.1686 197.2801 198.7459 199.7026 204.6786 206.9552 617.6158 621.3748 627.6704 630.6697 635.7758 638.3104 639.2365 640.4281 640.8540 641.8353 642.6566 643.3045 643.8473 644.9026 646.6678 647.7132 649.7017 650.3652 651.5137 902.8921 1199.2557 1199.9038 1200.7089 1210.5776</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="49">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="49">-0.270275 -0.375832 -0.322647 -0.319571 -0.110864 0.092998 0.036559 -0.103014 -0.250363 -0.240524 -0.191479 0.344970 -0.044363 0.068425 -0.206190 -0.236909 -0.070923 -0.102992 -0.073513 -0.073555 -0.135270 -0.135590 0.253640 0.270802 0.089945 0.072813 0.090502 0.083186 0.097069 0.090761 0.069768 0.090941 0.072986 0.138842 0.114315 0.083254 0.075894 0.085344 0.086678 0.084677 0.083804 0.092812 0.093830 0.093574 0.093263 0.080355 0.075786 0.079961 0.076119</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="49">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="49">8.2703 8.3758 8.3226 8.3196 7.1109 5.9070 5.9634 6.1030 6.2504 6.2405 6.1915 5.6550 6.0444 5.9316 6.2062 6.2369 6.0709 6.1030 6.0735 6.0736 6.1353 6.1356 5.7464 5.7292 0.9101 0.9272 0.9095 0.9168 0.9029 0.9092 0.9302 0.9091 0.9270 0.8612 0.8857 0.9167 0.9241 0.9147 0.9133 0.9153 0.9162 0.9072 0.9062 0.9064 0.9067 0.9196 0.9242 0.9200 0.9239</array>
                     <array dataType="xsd:double" dictRef="o:za" size="49">8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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="49">-0.2703 -0.3758 -0.3226 -0.3196 -0.1109 0.0930 0.0366 -0.1030 -0.2504 -0.2405 -0.1915 0.3450 -0.0444 0.0684 -0.2062 -0.2369 -0.0709 -0.1030 -0.0735 -0.0736 -0.1353 -0.1356 0.2536 0.2708 0.0899 0.0728 0.0905 0.0832 0.0971 0.0908 0.0698 0.0909 0.0730 0.1388 0.1143 0.0833 0.0759 0.0853 0.0867 0.0847 0.0838 0.0928 0.0938 0.0936 0.0933 0.0804 0.0758 0.0800 0.0761</array>
                     <array dataType="xsd:double" dictRef="o:va" size="49">2.1099 2.1324 2.1845 2.1953 3.0877 3.7581 3.7797 3.8888 3.9131 3.9081 3.9004 4.2249 3.8133 3.8800 3.9367 3.9472 3.6139 3.6566 3.9252 3.9252 3.8983 3.8980 4.2738 4.2774 1.0372 1.0374 1.0082 1.0005 1.0214 1.0046 1.0106 1.0051 1.0199 1.0153 1.0120 0.9983 1.0122 0.9978 0.9991 1.0146 0.9996 1.0083 1.0193 1.0084 1.0195 1.0116 1.0087 1.0117 1.0085</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="49">2.1099 2.1324 2.1845 2.1953 3.0877 3.7581 3.7797 3.8888 3.9131 3.9081 3.9004 4.2249 3.8133 3.8800 3.9367 3.9472 3.6139 3.6566 3.9252 3.9252 3.8983 3.8980 4.2738 4.2774 1.0372 1.0374 1.0082 1.0005 1.0214 1.0046 1.0106 1.0051 1.0199 1.0153 1.0120 0.9983 1.0122 0.9978 0.9991 1.0146 0.9996 1.0083 1.0193 1.0084 1.0195 1.0116 1.0087 1.0117 1.0085</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="49">0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="51">1.1443 0.9006 1.9776 2.1076 2.1172 0.9499 1.1177 1.1054 0.8825 0.8848 0.9597 0.9558 0.9483 0.9879 0.9972 1.0278 1.0141 0.9907 0.9910 0.9815 0.9923 0.9840 0.9955 1.8755 0.9674 0.9653 0.9689 0.9804 0.9770 0.9844 0.9986 0.9828 0.9854 1.0013 0.9853 1.7172 0.9842 0.9464 0.9841 0.9616 0.9284 0.9877 1.0012 0.9284 0.9881 1.0008 0.9216 1.0095 1.0061 1.0095 1.0061</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="51">0 11 0 13 1 11 2 22 3 23 4 13 4 22 4 23 5 6 5 7 5 8 5 9 6 7 6 10 6 24 7 11 7 25 8 26 8 27 8 28 9 29 9 30 9 31 10 12 10 32 12 14 12 15 13 33 13 34 14 35 14 36 14 37 15 38 15 39 15 40 16 17 16 18 16 22 17 19 17 23 18 20 18 41 18 42 19 21 19 43 19 44 20 21 20 45 20 46 21 47 21 48</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.022450688</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1094.877802681059</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">22.19984 -23.00888 -0.80904 13.15467 -11.83316 1.32151 7.10849 -6.93542 0.17307</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.55913</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.96300</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
