<?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="57">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="57">O O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="57">1 1 1 1 1 1 1 1 1 2 2 3 3 3 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</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.167638"
                        y3="2.993622"
                        z3="1.474991"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.294019"
                        y3="2.557413"
                        z3="-0.88529"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.954031"
                        y3="-0.842797"
                        z3="1.609731"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.853531"
                        y3="-0.268635"
                        z3="-2.321182"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.419512"
                        y3="1.321933"
                        z3="-1.886945"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.429415"
                        y3="-1.101769"
                        z3="-2.602465"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.454716"
                        y3="-1.610955"
                        z3="1.764489"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.926778"
                        y3="-1.406774"
                        z3="-3.267201"/>
                  <atom elementType="O"
                        id="a9"
                        x3="5.38297"
                        y3="0.009426"
                        z3="-1.556323"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.928501"
                        y3="-0.756853"
                        z3="2.634723"/>
                  <atom elementType="N"
                        id="a11"
                        x3="5.574609"
                        y3="-1.492451"
                        z3="0.094951"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.202867"
                        y3="1.052346"
                        z3="0.944455"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.327333"
                        y3="1.148496"
                        z3="0.353939"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.184333"
                        y3="1.594018"
                        z3="1.309425"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.476508"
                        y3="1.209036"
                        z3="-0.544229"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.428157"
                        y3="-0.429182"
                        z3="1.317827"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.440956"
                        y3="0.389996"
                        z3="1.111719"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.867683"
                        y3="0.344579"
                        z3="-0.835856"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.467763"
                        y3="0.358769"
                        z3="-1.316358"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.880291"
                        y3="0.748159"
                        z3="-0.868517"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.541979"
                        y3="-0.009111"
                        z3="0.129999"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.887032"
                        y3="-0.804489"
                        z3="1.04205"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.781183"
                        y3="-0.414386"
                        z3="-1.533612"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.529903"
                        y3="-0.212092"
                        z3="-0.118547"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.994821"
                        y3="1.253087"
                        z3="2.244487"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.1776"
                        y3="-0.476195"
                        z3="-1.151021"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.872337"
                        y3="-0.013863"
                        z3="0.497703"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.744302"
                        y3="-2.172801"
                        z3="2.906046"/>
                  <atom elementType="C"
                        id="a29"
                        x3="1.546001"
                        y3="-0.062457"
                        z3="3.747658"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.169858"
                        y3="-0.949316"
                        z3="-2.035365"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.888575"
                        y3="-0.569251"
                        z3="-0.555964"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-5.846218"
                        y3="-0.466718"
                        z3="-0.389893"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-5.506759"
                        y3="-0.932852"
                        z3="-1.638765"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.934124"
                        y3="1.662947"
                        z3="1.485986"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.790284"
                        y3="2.070371"
                        z3="-0.020048"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.384027"
                        y3="1.216627"
                        z3="2.310612"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.852453"
                        y3="-1.060018"
                        z3="0.626086"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.214156"
                        y3="1.549176"
                        z3="2.943831"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.732881"
                        y3="0.708461"
                        z3="2.831779"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.460799"
                        y3="2.163676"
                        z3="1.867944"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.071929"
                        y3="3.394548"
                        z3="0.631507"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.369856"
                        y3="2.681613"
                        z3="-1.840354"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.166819"
                        y3="-0.680926"
                        z3="2.157985"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.183229"
                        y3="0.328432"
                        z3="1.473007"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.658447"
                        y3="-2.699847"
                        z3="3.191852"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.030001"
                        y3="-2.292283"
                        z3="3.723547"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.328076"
                        y3="-2.67388"
                        z3="2.030927"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.562346"
                        y3="-0.402555"
                        z3="3.975358"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.584798"
                        y3="1.012665"
                        z3="3.571673"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.940212"
                        y3="-0.21489"
                        z3="4.642233"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.376439"
                        y3="0.883165"
                        z3="-1.966047"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.441888"
                        y3="-0.924918"
                        z3="-2.761607"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-6.88606"
                        y3="-0.45806"
                        z3="-0.089537"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.263442"
                        y3="-1.289893"
                        z3="-2.325776"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.181442"
                        y3="-1.937825"
                        z3="0.911329"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.505171"
                        y3="-1.730875"
                        z3="-0.211887"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-2.970967"
                        y3="-1.43545"
                        z3="-3.437541"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a51" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a52" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a57" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a56" order="S"/>
                  <bond atomRefs2="a11 a55" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
               </bondArray>
               <formula concise="C22H24N2O9">
                  <atomArray count="22 24 2 9" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">436.24339999999967</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,23H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,28,29,32,27,33,21,30,26,18,24,13,12,16,23,22,14,19,20,31,17,15,11,10,8,6,7,1,4,5,9,3,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,20.3,27.1,29.1,31.1/rA:57nOOOO1OOO1OO1NNCCCCCCC3C3C3C3C3C3C3CC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s1s12s13;s2s12;s10s12;s3s13;s13;s4s15s18;s5s15;s17;s7s16;s6s18;s20s22;s17;s21s23;s21;s10;s10;s8s26;s9s11s24;s27;s30s32;s12;s13;s14;s16;s25;s25;s25;s1;s2;s3;s27;s28;s28;s28;s29;s29;s29;s5;s6;s32;s33;s11;s11;s8;/rC:-.1676,2.9936,1.475;1.294,2.5574,-.8853;-1.954,-.8428,1.6097;.8535,-.2686,-2.3212;3.4195,1.3219,-1.8869;-1.4294,-1.1018,-2.6025;3.4547,-1.611,1.7645;-3.9268,-1.4068,-3.2672;5.383,.0094,-1.5563;.9285,-.7569,2.6347;5.5746,-1.4925,.095;1.2029,1.0523,.9445;-1.3273,1.1485,.3539;-.1843,1.594,1.3094;1.4765,1.209,-.5442;1.4282,-.4292,1.3178;-2.441,.39,1.1117;-.8677,.3446,-.8359;.4678,.3588,-1.3164;2.8803,.7482,-.8685;-3.542,-.0091,.13;2.887,-.8045,1.042;-1.7812,-.4144,-1.5336;3.5299,-.2121,-.1185;-2.9948,1.2531,2.2445;-3.1776,-.4762,-1.151;-4.8723,-.0139,.4977;.7443,-2.1728,2.906;1.546,-.0625,3.7477;-4.1699,-.9493,-2.0354;4.8886,-.5693,-.556;-5.8462,-.4667,-.3899;-5.5068,-.9329,-1.6388;1.9341,1.6629,1.486;-1.7903,2.0704,-.02;-.384,1.2166,2.3106;.8525,-1.06,.6261;-2.2142,1.5492,2.9438;-3.7329,.7085,2.8318;-3.4608,2.1637,1.8679;.0719,3.3945,.6315;1.3699,2.6816,-1.8404;-1.1668,-.6809,2.158;-5.1832,.3284,1.473;1.6584,-2.6998,3.1919;.03,-2.2923,3.7235;.3281,-2.6739,2.0309;2.5623,-.4026,3.9754;1.5848,1.0127,3.5717;.9402,-.2149,4.6422;4.3764,.8832,-1.966;-.4419,-.9249,-2.7616;-6.8861,-.4581,-.0895;-6.2634,-1.2899,-2.3258;5.1814,-1.9378,.9113;6.5052,-1.7309,-.2119;-2.971,-1.4354,-3.4375;</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">1881</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">242</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1359</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3839.1607939914 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">4.221e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.856 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">0.355 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.220 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="-0.16763754"
                                 y3="2.99362187"
                                 z3="1.47499085">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.29401935"
                                 y3="2.55741306"
                                 z3="-0.88528953">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.95403123"
                                 y3="-0.8427974"
                                 z3="1.60973114">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.8535305"
                                 y3="-0.26863461"
                                 z3="-2.32118195">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.4195121"
                                 y3="1.32193307"
                                 z3="-1.88694478">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.42941507"
                                 y3="-1.10176878"
                                 z3="-2.60246471">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.45471554"
                                 y3="-1.61095531"
                                 z3="1.76448872">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.92677824"
                                 y3="-1.40677387"
                                 z3="-3.26720052">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.38296975"
                                 y3="0.0094265"
                                 z3="-1.55632343">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.92850144"
                                 y3="-0.75685337"
                                 z3="2.63472334">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="5.5746091"
                                 y3="-1.49245071"
                                 z3="0.09495065">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.20286717"
                                 y3="1.05234571"
                                 z3="0.94445502">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.32733262"
                                 y3="1.14849567"
                                 z3="0.35393886">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.18433319"
                                 y3="1.59401823"
                                 z3="1.30942462">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.47650776"
                                 y3="1.2090365"
                                 z3="-0.54422853">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.42815665"
                                 y3="-0.42918194"
                                 z3="1.31782685">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.44095608"
                                 y3="0.38999558"
                                 z3="1.1117187">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.86768309"
                                 y3="0.34457882"
                                 z3="-0.83585649">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.46776317"
                                 y3="0.35876948"
                                 z3="-1.31635818">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.88029097"
                                 y3="0.74815905"
                                 z3="-0.86851683">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.54197919"
                                 y3="-0.00911121"
                                 z3="0.12999912">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.88703218"
                                 y3="-0.80448929"
                                 z3="1.04205002">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.78118347"
                                 y3="-0.41438564"
                                 z3="-1.53361219">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.52990311"
                                 y3="-0.21209159"
                                 z3="-0.11854692">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.99482124"
                                 y3="1.25308653"
                                 z3="2.24448667">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.17759993"
                                 y3="-0.47619521"
                                 z3="-1.15102094">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.87233709"
                                 y3="-0.01386286"
                                 z3="0.49770315">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.74430194"
                                 y3="-2.1728006"
                                 z3="2.90604616">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.54600088"
                                 y3="-0.06245663"
                                 z3="3.74765806">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.16985825"
                                 y3="-0.9493163"
                                 z3="-2.03536459">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.88857483"
                                 y3="-0.56925135"
                                 z3="-0.55596393">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.84621802"
                                 y3="-0.4667183"
                                 z3="-0.38989288">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-5.50675945"
                                 y3="-0.93285165"
                                 z3="-1.63876467">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.93412369"
                                 y3="1.66294666"
                                 z3="1.4859858">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.79028392"
                                 y3="2.0703714"
                                 z3="-0.02004798">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.38402695"
                                 y3="1.21662671"
                                 z3="2.31061173">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.85245323"
                                 y3="-1.06001751"
                                 z3="0.62608589">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.21415569"
                                 y3="1.5491755"
                                 z3="2.94383099">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.73288074"
                                 y3="0.70846149"
                                 z3="2.83177867">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.46079904"
                                 y3="2.16367599"
                                 z3="1.86794399">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.07192898"
                                 y3="3.39454786"
                                 z3="0.63150689">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.36985556"
                                 y3="2.68161306"
                                 z3="-1.84035404">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.16681937"
                                 y3="-0.68092575"
                                 z3="2.15798472">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.18322876"
                                 y3="0.32843227"
                                 z3="1.47300668">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.65844682"
                                 y3="-2.69984723"
                                 z3="3.19185173">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.03000111"
                                 y3="-2.29228339"
                                 z3="3.72354687">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.32807641"
                                 y3="-2.6738797"
                                 z3="2.03092738">
                              <scalar dataType="" dictRef="cc:basis"/>
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                                 id="a48"
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                                 y3="-0.40255483"
                                 z3="3.97535755">
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                           </atom>
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                                 id="a49"
                                 x3="1.58479762"
                                 y3="1.01266466"
                                 z3="3.57167338">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.94021223"
                                 y3="-0.21489005"
                                 z3="4.64223257">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.37643943"
                                 y3="0.88316494"
                                 z3="-1.96604722">
                              <scalar dataType="" dictRef="cc:basis"/>
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                                 id="a52"
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                                 y3="-0.92491841"
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                        </atomArray>
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                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a56" order="S"/>
                           <bond atomRefs2="a11 a55" order="S"/>
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                           <bond atomRefs2="a12 a34" order="S"/>
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                           <bond atomRefs2="a12 a14" order="S"/>
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                           <bond atomRefs2="a13 a18" order="S"/>
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                           <bond atomRefs2="a13 a35" order="S"/>
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                           <bond atomRefs2="a15 a20" order="S"/>
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                           <bond atomRefs2="a16 a22" order="S"/>
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                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
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                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
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                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a33 a54" order="S"/>
                        </bondArray>
                        <formula concise="C22H24N2O9">
                           <atomArray count="22 24 2 9" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">436.24339999999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,23H2,1-3H3">
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                        </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 cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "1-OCTANOL"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
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                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a56" order="S"/>
                  <bond atomRefs2="a11 a55" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
               </bondArray>
               <formula concise="C22H24N2O9">
                  <atomArray count="22 24 2 9" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">436.24339999999967</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,23H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,28,29,32,27,33,21,30,26,18,24,13,12,16,23,22,14,19,20,31,17,15,11,10,8,6,7,1,4,5,9,3,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,20.3,27.1,29.1,31.1/rA:57nOOOO1OOO1OO1NNCCCCCCC3C3C3C3C3C3C3CC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s1s12s13;s2s12;s10s12;s3s13;s13;s4s15s18;s5s15;s17;s7s16;s6s18;s20s22;s17;s21s23;s21;s10;s10;s8s26;s9s11s24;s27;s30s32;s12;s13;s14;s16;s25;s25;s25;s1;s2;s3;s27;s28;s28;s28;s29;s29;s29;s5;s6;s32;s33;s11;s11;s8;/rC:-.1676,2.9936,1.475;1.294,2.5574,-.8853;-1.954,-.8428,1.6097;.8535,-.2686,-2.3212;3.4195,1.3219,-1.8869;-1.4294,-1.1018,-2.6025;3.4547,-1.611,1.7645;-3.9268,-1.4068,-3.2672;5.383,.0094,-1.5563;.9285,-.7569,2.6347;5.5746,-1.4925,.095;1.2029,1.0523,.9445;-1.3273,1.1485,.3539;-.1843,1.594,1.3094;1.4765,1.209,-.5442;1.4282,-.4292,1.3178;-2.441,.39,1.1117;-.8677,.3446,-.8359;.4678,.3588,-1.3164;2.8803,.7482,-.8685;-3.542,-.0091,.13;2.887,-.8045,1.042;-1.7812,-.4144,-1.5336;3.5299,-.2121,-.1185;-2.9948,1.2531,2.2445;-3.1776,-.4762,-1.151;-4.8723,-.0139,.4977;.7443,-2.1728,2.906;1.546,-.0625,3.7477;-4.1699,-.9493,-2.0354;4.8886,-.5693,-.556;-5.8462,-.4667,-.3899;-5.5068,-.9329,-1.6388;1.9341,1.6629,1.486;-1.7903,2.0704,-.02;-.384,1.2166,2.3106;.8525,-1.06,.6261;-2.2142,1.5492,2.9438;-3.7329,.7085,2.8318;-3.4608,2.1637,1.8679;.0719,3.3945,.6315;1.3699,2.6816,-1.8404;-1.1668,-.6809,2.158;-5.1832,.3284,1.473;1.6584,-2.6998,3.1919;.03,-2.2923,3.7235;.3281,-2.6739,2.0309;2.5623,-.4026,3.9754;1.5848,1.0127,3.5717;.9402,-.2149,4.6422;4.3764,.8832,-1.966;-.4419,-.9249,-2.7616;-6.8861,-.4581,-.0895;-6.2634,-1.2899,-2.3258;5.1814,-1.9378,.9113;6.5052,-1.7309,-.2119;-2.971,-1.4354,-3.4375;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">9.8629</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">1.6280 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1-OCTANOL</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4279</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3700</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.0100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2985</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2758.0488</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1430.5326</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.7s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1639.56773593</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3839.16079399</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-5478.72852992</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-9879.73697524</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">4401.00844532</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.04747511</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3272.35185095</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1632.78411502</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00415463</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">121.000000246129</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">121.000000246129</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">242.000000492259</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-152.556873929274</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1359">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 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113.7104 113.7855 113.9775 114.0956 114.1494 114.3513 114.4829 114.5593 114.7132 114.8828 114.9576 115.0403 115.1046 115.2144 115.4311 115.6845 115.7978 115.9861 116.1344 116.1856 116.3367 116.4428 116.5742 116.8080 116.8956 116.9289 117.0467 117.0618 117.2037 117.4097 117.4417 117.6449 117.7488 118.1786 118.2625 118.2725 118.3021 118.5921 118.7286 118.7369 118.8899 119.1392 119.1722 119.3277 119.4109 119.7391 119.7906 119.8779 119.9688 120.1238 120.3522 120.4744 120.5926 120.7286 120.9500 121.0455 121.2409 121.3896 121.3998 121.6612 121.8260 121.9014 122.2129 122.2465 122.5032 122.7750 122.9380 123.1054 123.4160 123.5393 123.7266 123.8471 123.9610 124.0298 124.1291 124.3498 124.5265 124.7639 124.8665 125.0814 125.1568 125.3650 125.5284 125.6819 125.9494 126.1158 126.3049 126.6882 126.7548 126.8423 126.9797 127.2078 127.3157 127.4947 127.6640 127.7508 128.0753 128.2279 128.3609 128.6288 128.8500 128.9832 129.2789 129.4184 129.6304 129.7761 130.1192 130.1576 130.2211 130.4523 130.6093 130.7356 130.9382 131.1131 131.3496 131.4062 131.5192 131.7066 131.8703 132.1260 132.3596 132.4346 132.7058 133.1107 133.3065 133.4184 133.6365 133.8088 133.9551 134.3260 134.4173 134.8213 134.8393 135.2208 135.4166 135.6410 135.9135 136.0743 136.2665 136.6317 136.9244 137.1099 137.4308 137.6689 137.8635 138.1405 138.3236 138.5413 138.8129 138.9918 139.1717 139.2240 139.4571 139.8683 139.9914 140.2999 140.5518 140.6565 140.8366 140.9937 141.1756 141.3242 141.5443 141.6879 141.9074 142.3256 142.5712 142.7506 142.9319 143.3250 143.4541 143.6346 144.0236 144.2136 144.3918 144.6442 144.7149 144.8461 145.0234 145.1343 145.3119 145.4544 145.8392 145.9392 145.9852 146.3018 146.4823 146.5617 146.6333 146.7047 147.2850 147.3786 147.7196 147.9218 147.9983 148.2224 148.4740 148.6519 149.2119 149.4733 149.5475 149.6816 149.8578 150.1143 150.2362 150.2788 150.7054 151.0760 151.3275 151.5493 151.6321 151.8091 152.0419 152.2845 152.5458 152.7334 152.9748 153.2349 153.2622 153.4459 153.6839 153.9275 154.1075 154.2903 154.6138 154.7488 154.9895 155.1145 155.2508 155.5950 155.6953 155.9499 156.4106 156.7357 157.1173 157.2113 157.4330 157.4859 157.7126 158.2510 158.4592 158.5444 158.6906 158.9199 159.1945 159.3219 159.3634 160.0154 160.1603 160.6566 160.8918 161.3093 161.7391 161.9042 162.3044 162.4160 162.8387 163.0416 163.5720 163.8762 163.9145 164.0713 164.5193 165.2552 165.6851 165.7644 166.2772 166.4901 167.3018 167.6372 168.3008 168.5077 168.9343 169.3411 169.4085 170.0867 170.6475 171.1791 171.6527 172.2826 172.8958 173.5372 173.7778 173.9020 174.3484 174.7983 176.2511 176.6595 177.9412 178.5512 179.0344 179.9446 180.5066 181.1756 181.4003 181.7329 181.8666 182.0138 182.5234 182.7399 183.1779 184.0412 184.6553 184.8478 185.0090 185.7060 185.9500 186.1608 186.2082 186.7907 187.1402 187.1925 187.4171 187.8202 187.9372 188.5411 188.9382 189.1248 189.3723 189.5457 189.6347 190.0239 190.1954 190.4325 190.6994 191.8481 192.2281 192.9894 193.3752 193.6843 194.3222 194.5328 196.1838 196.6023 197.2832 197.6584 197.9980 198.8722 199.3621 199.4917 200.6882 200.7597 201.3043 201.7383 204.6706 205.2818 205.7900 207.6187 208.0276 208.5002 209.1891 211.2845 211.4124 212.2263 215.1624 217.8739 621.6390 626.0711 626.8693 630.4642 631.4791 633.7331 634.5909 635.6062 636.7155 637.0801 637.4410 638.0979 638.5028 640.0030 640.7411 642.7155 645.3098 647.7438 649.2846 650.0026 650.8731 657.6863 897.6607 903.1800 1199.8458 1202.7088 1203.0238 1204.2004 1207.2963 1207.8221 1210.5896 1213.3624 1213.8534</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="57">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="57">O O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="57">-0.437768 -0.397858 -0.444954 -0.462475 -0.364932 -0.364900 -0.485867 -0.355379 -0.487620 -0.209178 -0.231415 0.170551 0.074646 -0.015777 0.637407 -0.090118 0.470517 -0.377060 0.115619 0.202416 -0.083303 0.244061 0.278462 -0.250677 -0.392596 -0.119875 -0.151420 -0.218731 -0.204822 0.237222 0.321078 -0.111104 -0.211033 0.109584 0.093900 0.098001 0.151038 0.111271 0.105395 0.118038 0.226224 0.230965 0.229282 0.147887 0.098874 0.111267 0.105943 0.093713 0.099887 0.111306 0.270566 0.252398 0.156460 0.138298 0.217653 0.188419 0.250513</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="57">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="57">O O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="57">8.4378 8.3979 8.4450 8.4625 8.3649 8.3649 8.4859 8.3554 8.4876 7.2092 7.2314 5.8294 5.9254 6.0158 5.3626 6.0901 5.5295 6.3771 5.8844 5.7976 6.0833 5.7559 5.7215 6.2507 6.3926 6.1199 6.1514 6.2187 6.2048 5.7628 5.6789 6.1111 6.2110 0.8904 0.9061 0.9020 0.8490 0.8887 0.8946 0.8820 0.7738 0.7690 0.7707 0.8521 0.9011 0.8887 0.8941 0.9063 0.9001 0.8887 0.7294 0.7476 0.8435 0.8617 0.7823 0.8116 0.7495</array>
                     <array dataType="xsd:double" dictRef="o:za" size="57">8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 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 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</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="57">-0.4378 -0.3979 -0.4450 -0.4625 -0.3649 -0.3649 -0.4859 -0.3554 -0.4876 -0.2092 -0.2314 0.1706 0.0746 -0.0158 0.6374 -0.0901 0.4705 -0.3771 0.1156 0.2024 -0.0833 0.2441 0.2785 -0.2507 -0.3926 -0.1199 -0.1514 -0.2187 -0.2048 0.2372 0.3211 -0.1111 -0.2110 0.1096 0.0939 0.0980 0.1510 0.1113 0.1054 0.1180 0.2262 0.2310 0.2293 0.1479 0.0989 0.1113 0.1059 0.0937 0.0999 0.1113 0.2706 0.2524 0.1565 0.1383 0.2177 0.1884 0.2505</array>
                     <array dataType="xsd:double" dictRef="o:va" size="57">1.9826 2.0644 2.0162 2.0697 2.1936 2.1695 2.0083 2.1560 2.0350 2.8072 3.2953 3.5831 3.7241 4.1541 3.7515 4.0326 3.8808 3.5895 4.1446 3.9025 3.7164 4.0259 3.9351 3.5027 3.9831 3.6133 3.8788 3.8919 3.9179 3.9545 4.2816 3.9643 3.9557 1.0273 1.0312 1.0203 0.9727 1.0007 1.0068 1.0021 1.0298 1.0141 1.0447 1.0017 1.0124 0.9918 0.9996 1.0078 1.0033 0.9929 1.0866 1.0900 0.9905 1.0117 1.0281 1.0090 1.0389</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="57">1.9826 2.0644 2.0162 2.0697 2.1936 2.1695 2.0083 2.1560 2.0350 2.8072 3.2953 3.5831 3.7241 4.1541 3.7515 4.0326 3.8808 3.5895 4.1446 3.9025 3.7164 4.0259 3.9351 3.5027 3.9831 3.6133 3.8788 3.8919 3.9179 3.9545 4.2816 3.9643 3.9557 1.0273 1.0312 1.0203 0.9727 1.0007 1.0068 1.0021 1.0298 1.0141 1.0447 1.0017 1.0124 0.9918 0.9996 1.0078 1.0033 0.9929 1.0866 1.0900 0.9905 1.0117 1.0281 1.0090 1.0389</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="57">-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="64">0.9003 0.9671 0.9308 0.9670 1.0952 -0.1103 0.9499 1.7657 0.2363 1.4043 0.7230 1.2535 0.8055 1.8568 1.1853 0.9188 1.6764 0.3179 0.9253 0.9067 0.9163 1.4325 0.9215 0.9442 0.8915 0.9077 0.8086 0.9710 0.9863 0.9342 0.8459 0.9683 0.1121 1.0364 1.0209 0.8406 0.9854 0.9603 0.8916 0.8959 1.1761 1.4698 1.4061 1.2797 1.4559 1.1055 1.0838 1.0387 0.9753 0.9947 1.0007 1.2609 1.3926 0.9602 0.9863 0.9881 0.9819 0.9831 0.9848 0.9848 1.3553 1.4783 0.9838 0.9909</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="64">0 13 0 40 1 14 1 41 2 16 2 20 2 42 3 18 3 51 4 19 4 50 5 22 5 51 6 21 7 29 7 56 8 30 8 50 9 15 9 27 9 28 10 30 10 54 10 55 11 13 11 14 11 15 11 33 12 13 12 16 12 17 12 34 13 14 13 35 14 18 14 19 15 21 15 36 16 20 16 24 17 18 17 22 19 23 20 25 20 26 21 23 22 25 23 30 24 37 24 38 24 39 25 29 26 31 26 43 27 44 27 45 27 46 28 47 28 48 28 49 29 32 31 32 31 52 32 53</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.039069381</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1639.606805312120</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-6.85027 6.65734 -0.19292 -0.19929 0.54089 0.34160 24.18651 -23.27615 0.91035</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.99129</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.51966</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
