<?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:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        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="gaussian.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">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jul-2024</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">64</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">64</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">SP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">b3lyp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">empiricaldispersion=gd3</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(pcm,solvent=ethanol)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scf=maxcyc=512</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.29861"
                        y3="-0.32343"
                        z3="-1.1012"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.70988"
                        y3="-0.37594"
                        z3="-0.54843"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.73274"
                        y3="0.30992"
                        z3="-1.21771"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.04022"
                        y3="-0.99746"
                        z3="0.6627"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.0283"
                        y3="0.36778"
                        z3="-0.71756"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-2.50399"
                        y3="0.83392"
                        z3="-2.14291"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.33027"
                        y3="-0.95374"
                        z3="1.18097"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.27594"
                        y3="-1.53986"
                        z3="1.21199"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.36601"
                        y3="-0.26109"
                        z3="0.50683"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-4.77906"
                        y3="0.9045"
                        z3="-1.28467"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.52826"
                        y3="-1.46342"
                        z3="2.11607"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.59241"
                        y3="-1.51925"
                        z3="-0.78941"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.95759"
                        y3="-1.36424"
                        z3="-0.52309"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.09841"
                        y3="-2.82878"
                        z3="-0.84947"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.79174"
                        y3="-2.45703"
                        z3="-0.3016"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.38047"
                        y3="-0.36542"
                        z3="-0.4816"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.91776"
                        y3="-3.93422"
                        z3="-0.64173"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.95557"
                        y3="-2.99448"
                        z3="-1.05525"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.29761"
                        y3="-3.78102"
                        z3="-0.36492"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.83585"
                        y3="-2.2695"
                        z3="-0.08151"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.47262"
                        y3="-4.92063"
                        z3="-0.69147"/>
                  <atom elementType="N"
                        id="a22"
                        x3="3.12838"
                        y3="-4.87838"
                        z3="-0.17758"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.46259"
                        y3="-4.66526"
                        z3="0.36581"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.5285"
                        y3="-6.19345"
                        z3="-0.00015"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.44547"
                        y3="-4.18663"
                        z3="1.35796"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.06246"
                        y3="-4.03774"
                        z3="-0.30312"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.85731"
                        y3="-6.24075"
                        z3="0.87224"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.95338"
                        y3="-6.48389"
                        z3="-0.88667"/>
                  <atom elementType="N"
                        id="a29"
                        x3="-5.6473"
                        y3="-0.19298"
                        z3="1.02484"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-6.72206"
                        y3="0.34767"
                        z3="0.20461"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-5.99958"
                        y3="-1.01981"
                        z3="2.17031"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.8688"
                        y3="-0.22129"
                        z3="-0.72645"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.52545"
                        y3="1.39249"
                        z3="-0.06348"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.87715"
                        y3="-2.09503"
                        z3="1.96746"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.3854"
                        y3="-0.76691"
                        z3="3.04267"/>
                  <atom elementType="O"
                        id="a36"
                        x3="0.36478"
                        y3="0.92384"
                        z3="-0.74402"/>
                  <atom elementType="C"
                        id="a37"
                        x3="0.38408"
                        y3="1.24861"
                        z3="0.66169"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.6188"
                        y3="1.56648"
                        z3="0.97276"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.65172"
                        y3="0.36021"
                        z3="1.24452"/>
                  <atom elementType="C"
                        id="a40"
                        x3="1.39502"
                        y3="2.34572"
                        z3="0.85793"/>
                  <atom elementType="C"
                        id="a41"
                        x3="2.63511"
                        y3="2.08675"
                        z3="1.44937"/>
                  <atom elementType="C"
                        id="a42"
                        x3="1.12176"
                        y3="3.64767"
                        z3="0.41381"/>
                  <atom elementType="C"
                        id="a43"
                        x3="3.57927"
                        y3="3.10509"
                        z3="1.6016"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.86658"
                        y3="1.08069"
                        z3="1.79193"/>
                  <atom elementType="C"
                        id="a45"
                        x3="2.06871"
                        y3="4.65902"
                        z3="0.56033"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.17221"
                        y3="3.8578"
                        z3="-0.07186"/>
                  <atom elementType="C"
                        id="a47"
                        x3="3.31195"
                        y3="4.40751"
                        z3="1.16242"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.53734"
                        y3="2.8828"
                        z3="2.06594"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.84153"
                        y3="5.66167"
                        z3="0.20463"/>
                  <atom elementType="C"
                        id="a50"
                        x3="4.31775"
                        y3="5.51926"
                        z3="1.34897"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.33948"
                        y3="6.18819"
                        z3="0.48143"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.06708"
                        y3="6.13416"
                        z3="2.22348"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.32771"
                        y3="5.12587"
                        z3="1.50312"/>
                  <atom elementType="C"
                        id="a54"
                        x3="0.1332"
                        y3="3.38271"
                        z3="-3.05523"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-0.27591"
                        y3="4.18184"
                        z3="-3.68189"/>
                  <atom elementType="H"
                        id="a56"
                        x3="1.0000"
                        y3="3.78352"
                        z3="-2.50811"/>
                  <atom elementType="H"
                        id="a57"
                        x3="0.4876"
                        y3="2.57662"
                        z3="-3.71621"/>
                  <atom elementType="O"
                        id="a58"
                        x3="-0.8986"
                        y3="2.94853"
                        z3="-2.17882"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-0.50885"
                        y3="2.23241"
                        z3="-1.63275"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-0.37043"
                        y3="-0.22392"
                        z3="-2.19182"/>
                  <atom elementType="H"
                        id="a61"
                        x3="4.9700"
                        y3="-5.62708"
                        z3="0.45621"/>
                  <atom elementType="H"
                        id="a62"
                        x3="3.31996"
                        y3="-6.93268"
                        z3="0.13384"/>
                  <atom elementType="H"
                        id="a63"
                        x3="-7.65313"
                        y3="0.3225"
                        z3="0.77254"/>
                  <atom elementType="H"
                        id="a64"
                        x3="-7.04159"
                        y3="-0.83738"
                        z3="2.4368"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a60" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a36" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a61" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a62" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a63" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a64" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a45 a49" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a54 a58" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
               </bondArray>
               <formula concise="C26H34N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.29039999999986</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C25H30N2O.CH4O/c1-19-6-8-20(9-7-19)18-28-25(21-10-14-23(15-11-21)26(2)3)22-12-16-24(17-13-22)27(4)5;1-2/h6-17,25H,18H2,1-5H3;2H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:50,23,24,30,31,43,45,41,42,13,14,3,4,15,17,5,7,37,47,40,12,2,19,9,1,22,29,36;54,58/E:(2,3,4,5)(6,7)(8,9)(10,11,12,13)(14,15,16,17)(21,22)(23,24)(26,27);/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3;/rA:64nCC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHNCCHHHHNCCHHHHOCHHC3C3C3C3HC3HC3HHCHHHCHHHOHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s22;s22;s23;s23;s24;s24;s9;s29;s29;s30;s30;s31;s31;s1;s36;s37;s37;s37;s40;s40;s41;s41;s42;s42;s43s45;s43;s45;s47;s50;s50;s50;;s54;s54;s54;s54;s58;s1;s23;s24;s30;s31;/rC:-.2986,-.3234,-1.1012;-1.7099,-.3759,-.5484;-2.7327,.3099,-1.2177;-2.0402,-.9975,.6627;-4.0283,.3678,-.7176;-2.504,.8339,-2.1429;-3.3303,-.9537,1.181;-1.2759,-1.5399,1.212;-4.366,-.2611,.5068;-4.7791,.9045,-1.2847;-3.5283,-1.4634,2.1161;.5924,-1.5192,-.7894;1.9576,-1.3642,-.5231;.0984,-2.8288,-.8495;2.7917,-2.457,-.3016;2.3805,-.3654,-.4816;.9178,-3.9342,-.6417;-.9556,-2.9945,-1.0553;2.2976,-3.781,-.3649;3.8359,-2.2695,-.0815;.4726,-4.9206,-.6915;3.1284,-4.8784,-.1776;4.4626,-4.6653,.3658;2.5285,-6.1935,-.0001;4.4455,-4.1866,1.358;5.0625,-4.0377,-.3031;1.8573,-6.2408,.8722;1.9534,-6.4839,-.8867;-5.6473,-.193,1.0248;-6.7221,.3477,.2046;-5.9996,-1.0198,2.1703;-6.8688,-.2213,-.7265;-6.5255,1.3925,-.0635;-5.8772,-2.095,1.9675;-5.3854,-.7669,3.0427;.3648,.9238,-.744;.3841,1.2486,.6617;-.6188,1.5665,.9728;.6517,.3602,1.2445;1.395,2.3457,.8579;2.6351,2.0867,1.4494;1.1218,3.6477,.4138;3.5793,3.1051,1.6016;2.8666,1.0807,1.7919;2.0687,4.659,.5603;.1722,3.8578,-.0719;3.3119,4.4075,1.1624;4.5373,2.8828,2.0659;1.8415,5.6617,.2046;4.3178,5.5193,1.349;4.3395,6.1882,.4814;4.0671,6.1342,2.2235;5.3277,5.1259,1.5031;.1332,3.3827,-3.0552;-.2759,4.1818,-3.6819;1,3.7835,-2.5081;.4876,2.5766,-3.7162;-.8986,2.9485,-2.1788;-.5089,2.2324,-1.6327;-.3704,-.2239,-2.1918;4.97,-5.6271,.4562;3.32,-6.9327,.1338;-7.6531,.3225,.7725;-7.0416,-.8374,2.4368;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-101123.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=24</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=41GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=ethano</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/38=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2201,72=4,74=-5,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=512,38=5,53=4/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Single point</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="64">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="64">12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 14 12 12 1 1 1 1 14 12 12 1 1 1 1 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 12 1 1 1 16 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="64">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="64">0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 2 0 0 1 1 1 1 2 0 0 1 1 1 1 0 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="64">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">64</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 864 RedAO= T EigKep= 1.24D-06 NBF= 864</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 857 1.00D-06 EigRej= 7.90D-07 NBFU= 857</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0679331168</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">UFF</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Ethanol</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">24.852000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.852593</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-0.298612"
                                 y3="-0.32343"
                                 z3="-1.101204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.709876"
                                 y3="-0.37594"
                                 z3="-0.548426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.732743"
                                 y3="0.309919"
                                 z3="-1.217707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.040217"
                                 y3="-0.997458"
                                 z3="0.6627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.028304"
                                 y3="0.367781"
                                 z3="-0.71756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-2.503986"
                                 y3="0.833919"
                                 z3="-2.142905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.330268"
                                 y3="-0.95374"
                                 z3="1.180965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.275942"
                                 y3="-1.539855"
                                 z3="1.211988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.366015"
                                 y3="-0.261086"
                                 z3="0.506832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-4.779059"
                                 y3="0.904497"
                                 z3="-1.28467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.52826"
                                 y3="-1.463424"
                                 z3="2.116067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.592406"
                                 y3="-1.519248"
                                 z3="-0.789411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.957588"
                                 y3="-1.364239"
                                 z3="-0.523094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.098409"
                                 y3="-2.82878"
                                 z3="-0.849474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.791743"
                                 y3="-2.457027"
                                 z3="-0.301598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.380471"
                                 y3="-0.36542"
                                 z3="-0.481602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.917762"
                                 y3="-3.93422"
                                 z3="-0.641734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.955574"
                                 y3="-2.994477"
                                 z3="-1.055253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.297608"
                                 y3="-3.781018"
                                 z3="-0.364918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.835849"
                                 y3="-2.269503"
                                 z3="-0.08151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.472624"
                                 y3="-4.920628"
                                 z3="-0.691473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a22"
                                 x3="3.12838"
                                 y3="-4.878378"
                                 z3="-0.177576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.462594"
                                 y3="-4.665258"
                                 z3="0.365808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.528495"
                                 y3="-6.193454"
                                 z3="-0.000149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.445471"
                                 y3="-4.186631"
                                 z3="1.357956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.062459"
                                 y3="-4.037741"
                                 z3="-0.303115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.857307"
                                 y3="-6.240745"
                                 z3="0.872241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.953382"
                                 y3="-6.483891"
                                 z3="-0.886668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a29"
                                 x3="-5.647297"
                                 y3="-0.19298"
                                 z3="1.024843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.722063"
                                 y3="0.347668"
                                 z3="0.204608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.999581"
                                 y3="-1.019815"
                                 z3="2.170308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.868801"
                                 y3="-0.221289"
                                 z3="-0.726451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.525448"
                                 y3="1.39249"
                                 z3="-0.063476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.877146"
                                 y3="-2.095026"
                                 z3="1.967458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.385403"
                                 y3="-0.766912"
                                 z3="3.042666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a36"
                                 x3="0.364776"
                                 y3="0.923839"
                                 z3="-0.744015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="0.384081"
                                 y3="1.24861"
                                 z3="0.661692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.618801"
                                 y3="1.56648"
                                 z3="0.972763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.651716"
                                 y3="0.360207"
                                 z3="1.244524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="1.395016"
                                 y3="2.345719"
                                 z3="0.857929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="2.635107"
                                 y3="2.08675"
                                 z3="1.449371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="1.12176"
                                 y3="3.647668"
                                 z3="0.413812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="3.579273"
                                 y3="3.105092"
                                 z3="1.601603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.866582"
                                 y3="1.080692"
                                 z3="1.791932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="2.068708"
                                 y3="4.659023"
                                 z3="0.56033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.172212"
                                 y3="3.8578"
                                 z3="-0.071861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a47"
                                 x3="3.31195"
                                 y3="4.407509"
                                 z3="1.162415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.537336"
                                 y3="2.882801"
                                 z3="2.065937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.841532"
                                 y3="5.66167"
                                 z3="0.204627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a50"
                                 x3="4.317753"
                                 y3="5.519256"
                                 z3="1.348972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.339476"
                                 y3="6.18819"
                                 z3="0.48143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.06708"
                                 y3="6.134159"
                                 z3="2.223477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.327714"
                                 y3="5.125873"
                                 z3="1.503115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a54"
                                 x3="0.133196"
                                 y3="3.382707"
                                 z3="-3.055226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.275907"
                                 y3="4.181839"
                                 z3="-3.681886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="0.999997"
                                 y3="3.78352"
                                 z3="-2.508113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="0.487602"
                                 y3="2.576615"
                                 z3="-3.716214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a58"
                                 x3="-0.898604"
                                 y3="2.948525"
                                 z3="-2.178818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-0.508851"
                                 y3="2.232413"
                                 z3="-1.632745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-0.370434"
                                 y3="-0.223923"
                                 z3="-2.19182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a61"
                                 x3="4.969995"
                                 y3="-5.627083"
                                 z3="0.456211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a62"
                                 x3="3.319963"
                                 y3="-6.932682"
                                 z3="0.133838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a63"
                                 x3="-7.653128"
                                 y3="0.322497"
                                 z3="0.77254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a64"
                                 x3="-7.041592"
                                 y3="-0.83738"
                                 z3="2.436804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a60" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a36" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a61" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a62" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a63" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a64" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a37 a40" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a42 a45" order="S"/>
                           <bond atomRefs2="a42 a46" order="S"/>
                           <bond atomRefs2="a43 a48" order="S"/>
                           <bond atomRefs2="a43 a47" order="S"/>
                           <bond atomRefs2="a45 a49" order="S"/>
                           <bond atomRefs2="a45 a47" order="S"/>
                           <bond atomRefs2="a47 a50" order="S"/>
                           <bond atomRefs2="a50 a52" order="S"/>
                           <bond atomRefs2="a50 a53" order="S"/>
                           <bond atomRefs2="a50 a51" order="S"/>
                           <bond atomRefs2="a54 a57" order="S"/>
                           <bond atomRefs2="a54 a58" order="S"/>
                           <bond atomRefs2="a54 a55" order="S"/>
                           <bond atomRefs2="a54 a56" order="S"/>
                           <bond atomRefs2="a58 a59" order="S"/>
                        </bondArray>
                        <formula concise="C26H34N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.29039999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C25H30N2O.CH4O/c1-19-6-8-20(9-7-19)18-28-25(21-10-14-23(15-11-21)26(2)3)22-12-16-24(17-13-22)27(4)5;1-2/h6-17,25H,18H2,1-5H3;2H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:50,23,24,30,31,43,45,41,42,13,14,3,4,15,17,5,7,37,47,40,12,2,19,9,1,22,29,36;54,58/E:(2,3,4,5)(6,7)(8,9)(10,11,12,13)(14,15,16,17)(21,22)(23,24)(26,27);/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3;/rA:64nCC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHNCCHHHHNCCHHHHOCHHC3C3C3C3HC3HC3HHCHHHCHHHOHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s22;s22;s23;s23;s24;s24;s9;s29;s29;s30;s30;s31;s31;s1;s36;s37;s37;s37;s40;s40;s41;s41;s42;s42;s43s45;s43;s45;s47;s50;s50;s50;;s54;s54;s54;s54;s58;s1;s23;s24;s30;s31;/rC:-.2986,-.3234,-1.1012;-1.7099,-.3759,-.5484;-2.7327,.3099,-1.2177;-2.0402,-.9975,.6627;-4.0283,.3678,-.7176;-2.504,.8339,-2.1429;-3.3303,-.9537,1.181;-1.2759,-1.5399,1.212;-4.366,-.2611,.5068;-4.7791,.9045,-1.2847;-3.5283,-1.4634,2.1161;.5924,-1.5192,-.7894;1.9576,-1.3642,-.5231;.0984,-2.8288,-.8495;2.7917,-2.457,-.3016;2.3805,-.3654,-.4816;.9178,-3.9342,-.6417;-.9556,-2.9945,-1.0553;2.2976,-3.781,-.3649;3.8358,-2.2695,-.0815;.4726,-4.9206,-.6915;3.1284,-4.8784,-.1776;4.4626,-4.6653,.3658;2.5285,-6.1935,-.0001;4.4455,-4.1866,1.358;5.0625,-4.0377,-.3031;1.8573,-6.2407,.8722;1.9534,-6.4839,-.8867;-5.6473,-.193,1.0248;-6.7221,.3477,.2046;-5.9996,-1.0198,2.1703;-6.8688,-.2213,-.7265;-6.5254,1.3925,-.0635;-5.8771,-2.095,1.9675;-5.3854,-.7669,3.0427;.3648,.9238,-.744;.3841,1.2486,.6617;-.6188,1.5665,.9728;.6517,.3602,1.2445;1.395,2.3457,.8579;2.6351,2.0867,1.4494;1.1218,3.6477,.4138;3.5793,3.1051,1.6016;2.8666,1.0807,1.7919;2.0687,4.659,.5603;.1722,3.8578,-.0719;3.3119,4.4075,1.1624;4.5373,2.8828,2.0659;1.8415,5.6617,.2046;4.3178,5.5193,1.349;4.3395,6.1882,.4814;4.0671,6.1342,2.2235;5.3277,5.1259,1.5031;.1332,3.3827,-3.0552;-.2759,4.1818,-3.6819;1,3.7835,-2.5081;.4876,2.5766,-3.7162;-.8986,2.9485,-2.1788;-.5089,2.2324,-1.6327;-.3704,-.2239,-2.1918;4.97,-5.6271,.4562;3.32,-6.9327,.1338;-7.6531,.3225,.7725;-7.0416,-.8374,2.4368;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1185003 0.1095593 0.0653382</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 833 833 833 833 833 MxSgAt= 64 MxSgA2= 64.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1270.81514344756</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1271.16898578575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.353842338191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1271.56166141282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.392675627075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1271.57594394610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014282533275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1271.58315734087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007213394771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1271.58344312628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000285785410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1271.58352569690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082570619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1271.58352757048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001873576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1271.58352780906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000238585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1271.58352782933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1271.58352783267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1271.58352783288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1271.58352783298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1271.58352783290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1271.58352783305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000146</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1271.58352783</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.265639464409e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.636864919066e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.260264530259e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=     2690886 IEndB=     2690886 NGot=  5502926848 MDV=  5501299261</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  5501299261 LenY=  5500499131</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 512 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7522.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-07-12T09:10:10.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="105">-10.22397 -10.22020 -10.21728 -10.20465 -10.19944 -10.19931 -10.19815 -10.19811 -10.18933 -10.18516 -10.18011 -10.17764 -10.17697 -10.17691 -10.17654 -10.17602 -10.17564 -10.17512 -10.17372 -10.17345 -10.17138 -10.17101 -10.17086 -10.17011 -10.16844 -1.04471 -1.00949 -0.95342 -0.95094 -0.86735 -0.85745 -0.84771 -0.79755 -0.77658 -0.75471 -0.75295 -0.75129 -0.74847 -0.72652 -0.72202 -0.72055 -0.69382 -0.67440 -0.66353 -0.65966 -0.62351 -0.61595 -0.61091 -0.60574 -0.58186 -0.57890 -0.56734 -0.53364 -0.52903 -0.51853 -0.50346 -0.50153 -0.49270 -0.48335 -0.48088 -0.47597 -0.46677 -0.46553 -0.46445 -0.45424 -0.45156 -0.45057 -0.43620 -0.43242 -0.42665 -0.42510 -0.42288 -0.42252 -0.42155 -0.41994 -0.41951 -0.41301 -0.40735 -0.40545 -0.39890 -0.39565 -0.39076 -0.38541 -0.38195 -0.38081 -0.37256 -0.37103 -0.36262 -0.35916 -0.35137 -0.34523 -0.34344 -0.33909 -0.33660 -0.32292 -0.29450 -0.28717 -0.28019 -0.27324 -0.26124 -0.26075 -0.25619 -0.24974 -0.20195 -0.19827</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="747">-0.02504 -0.02251 -0.02177 -0.01352 -0.00718 -0.00630 -0.00115 0.00378 0.00677 0.01666 0.01909 0.01955 0.02360 0.02513 0.03092 0.03325 0.03488 0.03735 0.03839 0.04181 0.04361 0.04551 0.04887 0.05345 0.05493 0.05586 0.05899 0.06201 0.06429 0.06882 0.07233 0.07343 0.07693 0.07754 0.07867 0.08314 0.08499 0.08851 0.09063 0.09438 0.09669 0.10169 0.10263 0.10541 0.10780 0.10884 0.11190 0.11325 0.11570 0.12040 0.12317 0.12458 0.12784 0.12949 0.13234 0.13502 0.13671 0.13857 0.13943 0.14007 0.14473 0.14980 0.15066 0.15443 0.15549 0.15737 0.15820 0.16077 0.16449 0.16471 0.16755 0.16830 0.17325 0.17490 0.17564 0.17836 0.18138 0.18586 0.18737 0.18977 0.19062 0.19135 0.19242 0.19801 0.19923 0.19999 0.20205 0.20351 0.20431 0.20684 0.20801 0.21037 0.21175 0.21314 0.21548 0.21708 0.22121 0.22133 0.22484 0.22539 0.22673 0.22702 0.23166 0.23236 0.23397 0.23530 0.23681 0.23998 0.24225 0.24476 0.24621 0.24681 0.24767 0.25272 0.25617 0.25690 0.25790 0.26206 0.26361 0.26500 0.26522 0.26874 0.27009 0.27196 0.27382 0.27520 0.27584 0.27957 0.28153 0.28430 0.28630 0.28821 0.28991 0.29256 0.29270 0.29572 0.30060 0.30295 0.30387 0.30540 0.30984 0.31136 0.31247 0.31403 0.31556 0.32238 0.32485 0.32712 0.32817 0.33043 0.33181 0.33583 0.33841 0.34133 0.34302 0.34588 0.34706 0.35544 0.35644 0.35694 0.36353 0.36443 0.36637 0.36833 0.37525 0.37784 0.38362 0.38634 0.39282 0.39466 0.39997 0.40147 0.40608 0.41072 0.42053 0.42465 0.42851 0.44422 0.44482 0.45201 0.45355 0.45744 0.46177 0.47252 0.47542 0.47861 0.48350 0.49449 0.50032 0.50079 0.50692 0.51372 0.51699 0.51878 0.52494 0.53007 0.53652 0.53941 0.54347 0.54589 0.55019 0.55404 0.55594 0.55995 0.56578 0.56805 0.57280 0.57359 0.57459 0.58203 0.58657 0.58929 0.59263 0.59603 0.60777 0.61331 0.61812 0.62303 0.62560 0.63143 0.63331 0.63436 0.63486 0.63779 0.64256 0.64645 0.64871 0.65079 0.65286 0.65856 0.66074 0.66259 0.66372 0.66833 0.67089 0.67395 0.67688 0.67961 0.68238 0.68607 0.68796 0.68994 0.69460 0.69773 0.70278 0.70548 0.70633 0.71317 0.71428 0.71578 0.71889 0.72130 0.72582 0.72705 0.72781 0.73301 0.73664 0.73839 0.74232 0.74944 0.75013 0.75307 0.75514 0.75909 0.76246 0.76718 0.77243 0.77397 0.77857 0.78104 0.78417 0.79225 0.79463 0.79889 0.80751 0.81638 0.81918 0.82488 0.82680 0.83236 0.83386 0.84339 0.84741 0.85458 0.86481 0.86982 0.87386 0.88091 0.88153 0.88740 0.89253 0.89610 0.89887 0.90308 0.90885 0.91372 0.91729 0.92159 0.92684 0.92961 0.93546 0.93983 0.94859 0.95660 0.96212 0.96860 0.97593 0.97894 0.98273 0.98820 0.99272 1.00167 1.00677 1.01554 1.01574 1.01930 1.02703 1.02764 1.03547 1.04206 1.04528 1.05010 1.05970 1.06258 1.06370 1.07097 1.07515 1.08254 1.08822 1.09476 1.10060 1.10255 1.10794 1.11321 1.11907 1.12509 1.14218 1.14481 1.14819 1.16286 1.16668 1.16803 1.18097 1.18410 1.19398 1.21879 1.22657 1.24488 1.26265 1.26828 1.27642 1.29558 1.30604 1.31345 1.33786 1.34774 1.35025 1.35431 1.36693 1.37244 1.37760 1.38405 1.39045 1.40290 1.40694 1.41015 1.42778 1.44000 1.44496 1.46058 1.46268 1.46390 1.47083 1.47526 1.47597 1.48367 1.49095 1.49257 1.49601 1.50535 1.50783 1.51712 1.52032 1.52432 1.52947 1.53322 1.53893 1.54314 1.54594 1.54890 1.55075 1.55689 1.55903 1.56090 1.56148 1.56432 1.56618 1.57056 1.57410 1.57487 1.57972 1.58187 1.58278 1.58645 1.59363 1.59619 1.60077 1.60500 1.60933 1.61563 1.62147 1.62213 1.63872 1.64219 1.64591 1.64992 1.65763 1.66284 1.66858 1.66987 1.67403 1.68322 1.68956 1.69641 1.69827 1.70247 1.71050 1.71209 1.71322 1.71569 1.72269 1.72622 1.73498 1.74079 1.74328 1.74478 1.75544 1.76088 1.77220 1.77367 1.78164 1.79010 1.79258 1.79610 1.80140 1.81583 1.81956 1.82973 1.83605 1.83903 1.84095 1.84330 1.85260 1.86296 1.87641 1.88037 1.89103 1.89708 1.90225 1.90862 1.91543 1.92074 1.92258 1.92676 1.93156 1.93462 1.93970 1.94435 1.95531 1.96147 1.96733 1.97248 1.97920 1.98386 1.99060 1.99779 2.00478 2.00862 2.01469 2.01885 2.02479 2.02935 2.03653 2.04043 2.05170 2.06229 2.06340 2.07299 2.07439 2.08879 2.09180 2.09981 2.10571 2.11314 2.11417 2.12461 2.13171 2.14089 2.15180 2.16006 2.16093 2.16928 2.17851 2.18567 2.18878 2.19015 2.19738 2.21646 2.22414 2.23532 2.24538 2.24948 2.25203 2.26255 2.27611 2.28612 2.31489 2.31836 2.32738 2.33243 2.34582 2.35065 2.36565 2.39370 2.39524 2.39804 2.40367 2.41536 2.41905 2.42317 2.42444 2.43217 2.43720 2.44244 2.44589 2.45114 2.45193 2.45448 2.46086 2.47779 2.48871 2.49375 2.49562 2.50160 2.50713 2.51193 2.51419 2.51916 2.52599 2.53135 2.54099 2.54574 2.55153 2.55353 2.55889 2.57975 2.59219 2.59902 2.61194 2.61517 2.61972 2.63191 2.63329 2.64013 2.64403 2.64782 2.65454 2.65817 2.66039 2.68070 2.68314 2.68944 2.69155 2.70177 2.70617 2.72300 2.72591 2.73122 2.73391 2.73876 2.74180 2.74632 2.75046 2.76080 2.76770 2.77669 2.77921 2.78291 2.78870 2.79082 2.80337 2.80500 2.81013 2.82076 2.82399 2.82556 2.84016 2.84477 2.84929 2.85292 2.86511 2.87194 2.87469 2.88281 2.89695 2.90114 2.91003 2.92214 2.92974 2.93282 2.93846 2.94348 2.95090 2.95417 2.95775 2.96247 2.96832 2.96932 2.97488 2.97878 2.99268 3.00236 3.00576 3.02971 3.04476 3.05957 3.06902 3.07278 3.09194 3.10152 3.11035 3.11925 3.13869 3.14373 3.15474 3.17432 3.18616 3.19918 3.20054 3.21159 3.22628 3.23704 3.25090 3.26967 3.28300 3.29060 3.32602 3.36567 3.37458 3.38137 3.38569 3.41322 3.43959 3.46338 3.52023 3.52520 3.53017 3.53841 3.54843 3.57244 3.59167 3.59393 3.63354 3.64444 3.64925 3.67214 3.67841 3.70017 3.72288 3.75201 3.75657 3.76411 3.78526 3.78709 3.78850 3.79607 3.80241 3.80803 3.80836 3.82304 3.83717 3.84090 3.84998 3.93733 3.94617 3.95671 3.99578 3.99944 4.02089 4.03901 4.04914 4.06069 4.09313 4.10296 4.16137 4.16656 4.17647 4.18394 4.20671 4.24171 4.28133 4.31927 4.40474 4.46873 4.84677 4.85016 4.86476 4.90908 4.91149 5.05857 5.06599 5.09348 5.28952 5.42009 5.47387 5.67052 5.74439 23.61103 23.65805 23.68829 23.86282 23.90210 23.90631 23.90761 23.92069 23.92366 23.95220 23.95693 23.95990 23.96136 23.96242 23.96661 23.97752 23.99274 24.04177 24.06432 24.07012 24.09599 24.11501 24.11717 24.17850 24.18218 24.18768 35.60866 35.61320 49.95237 49.99825</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="64">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="64">C C C C C H C H C H H C C C C H C H C H H N C C H H H H N C C H H H H O C H H C C C C H C H C H H C H H H C H H H O H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="64">0.029701 0.737501 0.012655 -0.483126 -0.247423 0.152240 -0.254238 0.144608 -0.185544 0.136497 0.134850 0.540843 -0.375431 -0.654790 -0.296262 0.148713 -0.343506 0.140661 -0.209633 0.132995 0.134864 -0.037317 -0.318279 -0.322651 0.151529 0.149648 0.151471 0.149535 -0.039669 -0.303941 -0.308536 0.154258 0.150116 0.153940 0.149847 0.018178 -0.374215 0.206371 0.173345 0.128422 -0.177981 -0.116455 -0.712675 0.146472 -0.556452 0.162659 0.748124 0.137112 0.139217 -0.515172 0.152693 0.173634 0.147927 -0.305139 0.142174 0.141331 0.135627 -0.461436 0.380949 0.199368 0.151948 0.151697 0.153141 0.153009</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0127 -4.1921 3.4102</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4040</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-135.8346 -159.5847 -183.9195</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1060 -2.6720 -4.5888</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">23.9450 0.1949 -24.1399 -0.1060 -2.6720 -4.5888</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-162.4546 -100.8926 -18.6314 129.3326 -38.8132 76.7707 -18.9755 3.9343 16.4119 -0.2221</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9089.4346 -8992.0048 -1812.6158 -193.1728 -189.6119 -297.9908 -211.2227 -66.0060 -248.3153 -3184.5731 -2108.6586 -2095.0896 -115.3768 75.7888 53.5510</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-KIMIK2193</scalar>
                           <formula concise="C 26.0 H 34.0 N 2.0 O 2.0" formalCharge="0">
                              <atomArray count="26.0 34.0 2.0 2.0" elementType="C H N O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">EGARCIAP</scalar>
                           <scalar dataType="xsd:date">2024-07-12T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Single point</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=EM64L-G09RevD.01</scalar>
                           <scalar dataType="xsd:string">HF=-1271.5835278</scalar>
                           <scalar dataType="xsd:string">RMSD=6.691e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=0.0049985,-1.6492943,1.3416928</scalar>
                           <scalar dataType="xsd:string">Quadrupole=17.8025253,0.1448967,-17.9474219,-0.0787845,-1.9865654,-3.4116796</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C26H34N2O2)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="C" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.298612</scalar>
                           <scalar dataType="xsd:string">-0.32343</scalar>
                           <scalar dataType="xsd:string">-1.101204</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.709876</scalar>
                           <scalar dataType="xsd:string">-0.37594</scalar>
                           <scalar dataType="xsd:string">-0.548426</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.732743</scalar>
                           <scalar dataType="xsd:string">0.309919</scalar>
                           <scalar dataType="xsd:string">-1.217707</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.040217</scalar>
                           <scalar dataType="xsd:string">-0.997458</scalar>
                           <scalar dataType="xsd:string">0.6627</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-4.028304</scalar>
                           <scalar dataType="xsd:string">0.367781</scalar>
                           <scalar dataType="xsd:string">-0.71756</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.503986</scalar>
                           <scalar dataType="xsd:string">0.833919</scalar>
                           <scalar dataType="xsd:string">-2.142905</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.330268</scalar>
                           <scalar dataType="xsd:string">-0.95374</scalar>
                           <scalar dataType="xsd:string">1.180965</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a8"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.275942</scalar>
                           <scalar dataType="xsd:string">-1.539855</scalar>
                           <scalar dataType="xsd:string">1.211988</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a9"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-4.366015</scalar>
                           <scalar dataType="xsd:string">-0.261086</scalar>
                           <scalar dataType="xsd:string">0.506832</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a10"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-4.779059</scalar>
                           <scalar dataType="xsd:string">0.904497</scalar>
                           <scalar dataType="xsd:string">-1.28467</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a11"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.52826</scalar>
                           <scalar dataType="xsd:string">-1.463424</scalar>
                           <scalar dataType="xsd:string">2.116067</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a12"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.592406</scalar>
                           <scalar dataType="xsd:string">-1.519248</scalar>
                           <scalar dataType="xsd:string">-0.789411</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a13"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.957588</scalar>
                           <scalar dataType="xsd:string">-1.364239</scalar>
                           <scalar dataType="xsd:string">-0.523094</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a14"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.098409</scalar>
                           <scalar dataType="xsd:string">-2.82878</scalar>
                           <scalar dataType="xsd:string">-0.849474</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a15"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.791743</scalar>
                           <scalar dataType="xsd:string">-2.457027</scalar>
                           <scalar dataType="xsd:string">-0.301598</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a16"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.380471</scalar>
                           <scalar dataType="xsd:string">-0.36542</scalar>
                           <scalar dataType="xsd:string">-0.481602</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a17"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.917762</scalar>
                           <scalar dataType="xsd:string">-3.93422</scalar>
                           <scalar dataType="xsd:string">-0.641734</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a18"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.955574</scalar>
                           <scalar dataType="xsd:string">-2.994477</scalar>
                           <scalar dataType="xsd:string">-1.055253</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a19"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.297608</scalar>
                           <scalar dataType="xsd:string">-3.781018</scalar>
                           <scalar dataType="xsd:string">-0.364918</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a20"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.835849</scalar>
                           <scalar dataType="xsd:string">-2.269503</scalar>
                           <scalar dataType="xsd:string">-0.08151</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a21"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.472624</scalar>
                           <scalar dataType="xsd:string">-4.920628</scalar>
                           <scalar dataType="xsd:string">-0.691473</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="N" id="a22"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.12838</scalar>
                           <scalar dataType="xsd:string">-4.878378</scalar>
                           <scalar dataType="xsd:string">-0.177576</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a23"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.462594</scalar>
                           <scalar dataType="xsd:string">-4.665258</scalar>
                           <scalar dataType="xsd:string">0.365808</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a24"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.528495</scalar>
                           <scalar dataType="xsd:string">-6.193454</scalar>
                           <scalar dataType="xsd:string">-0.000149</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a25"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.445471</scalar>
                           <scalar dataType="xsd:string">-4.186631</scalar>
                           <scalar dataType="xsd:string">1.357956</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a26"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">5.062459</scalar>
                           <scalar dataType="xsd:string">-4.037741</scalar>
                           <scalar dataType="xsd:string">-0.303115</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a27"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.857307</scalar>
                           <scalar dataType="xsd:string">-6.240745</scalar>
                           <scalar dataType="xsd:string">0.872241</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a28"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.953382</scalar>
                           <scalar dataType="xsd:string">-6.483891</scalar>
                           <scalar dataType="xsd:string">-0.886668</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="N" id="a29"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-5.647297</scalar>
                           <scalar dataType="xsd:string">-0.19298</scalar>
                           <scalar dataType="xsd:string">1.024843</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a30"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-6.722063</scalar>
                           <scalar dataType="xsd:string">0.347668</scalar>
                           <scalar dataType="xsd:string">0.204608</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a31"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-5.999581</scalar>
                           <scalar dataType="xsd:string">-1.019815</scalar>
                           <scalar dataType="xsd:string">2.170308</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a32"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-6.868801</scalar>
                           <scalar dataType="xsd:string">-0.221289</scalar>
                           <scalar dataType="xsd:string">-0.726451</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a33"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-6.525448</scalar>
                           <scalar dataType="xsd:string">1.39249</scalar>
                           <scalar dataType="xsd:string">-0.063476</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a34"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-5.877146</scalar>
                           <scalar dataType="xsd:string">-2.095026</scalar>
                           <scalar dataType="xsd:string">1.967458</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a35"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-5.385403</scalar>
                           <scalar dataType="xsd:string">-0.766912</scalar>
                           <scalar dataType="xsd:string">3.042666</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a36"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.364776</scalar>
                           <scalar dataType="xsd:string">0.923839</scalar>
                           <scalar dataType="xsd:string">-0.744015</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a37"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.384081</scalar>
                           <scalar dataType="xsd:string">1.24861</scalar>
                           <scalar dataType="xsd:string">0.661692</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a38"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.618801</scalar>
                           <scalar dataType="xsd:string">1.56648</scalar>
                           <scalar dataType="xsd:string">0.972763</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a39"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.651716</scalar>
                           <scalar dataType="xsd:string">0.360207</scalar>
                           <scalar dataType="xsd:string">1.244524</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a40"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.395016</scalar>
                           <scalar dataType="xsd:string">2.345719</scalar>
                           <scalar dataType="xsd:string">0.857929</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a41"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.635107</scalar>
                           <scalar dataType="xsd:string">2.08675</scalar>
                           <scalar dataType="xsd:string">1.449371</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a42"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.12176</scalar>
                           <scalar dataType="xsd:string">3.647668</scalar>
                           <scalar dataType="xsd:string">0.413812</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a43"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.579273</scalar>
                           <scalar dataType="xsd:string">3.105092</scalar>
                           <scalar dataType="xsd:string">1.601603</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a44"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.866582</scalar>
                           <scalar dataType="xsd:string">1.080692</scalar>
                           <scalar dataType="xsd:string">1.791932</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a45"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.068708</scalar>
                           <scalar dataType="xsd:string">4.659023</scalar>
                           <scalar dataType="xsd:string">0.56033</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a46"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.172212</scalar>
                           <scalar dataType="xsd:string">3.8578</scalar>
                           <scalar dataType="xsd:string">-0.071861</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a47"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.31195</scalar>
                           <scalar dataType="xsd:string">4.407509</scalar>
                           <scalar dataType="xsd:string">1.162415</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a48"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.537336</scalar>
                           <scalar dataType="xsd:string">2.882801</scalar>
                           <scalar dataType="xsd:string">2.065937</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a49"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.841532</scalar>
                           <scalar dataType="xsd:string">5.66167</scalar>
                           <scalar dataType="xsd:string">0.204627</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a50"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.317753</scalar>
                           <scalar dataType="xsd:string">5.519256</scalar>
                           <scalar dataType="xsd:string">1.348972</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a51"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.339476</scalar>
                           <scalar dataType="xsd:string">6.18819</scalar>
                           <scalar dataType="xsd:string">0.48143</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a52"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.06708</scalar>
                           <scalar dataType="xsd:string">6.134159</scalar>
                           <scalar dataType="xsd:string">2.223477</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a53"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">5.327714</scalar>
                           <scalar dataType="xsd:string">5.125873</scalar>
                           <scalar dataType="xsd:string">1.503115</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a54"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.133196</scalar>
                           <scalar dataType="xsd:string">3.382707</scalar>
                           <scalar dataType="xsd:string">-3.055226</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a55"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.275907</scalar>
                           <scalar dataType="xsd:string">4.181839</scalar>
                           <scalar dataType="xsd:string">-3.681886</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a56"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.999997</scalar>
                           <scalar dataType="xsd:string">3.78352</scalar>
                           <scalar dataType="xsd:string">-2.508113</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a57"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.487602</scalar>
                           <scalar dataType="xsd:string">2.576615</scalar>
                           <scalar dataType="xsd:string">-3.716214</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a58"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.898604</scalar>
                           <scalar dataType="xsd:string">2.948525</scalar>
                           <scalar dataType="xsd:string">-2.178818</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a59"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.508851</scalar>
                           <scalar dataType="xsd:string">2.232413</scalar>
                           <scalar dataType="xsd:string">-1.632745</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a60"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.370434</scalar>
                           <scalar dataType="xsd:string">-0.223923</scalar>
                           <scalar dataType="xsd:string">-2.19182</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a61"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.969995</scalar>
                           <scalar dataType="xsd:string">-5.627083</scalar>
                           <scalar dataType="xsd:string">0.456211</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a62"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.319963</scalar>
                           <scalar dataType="xsd:string">-6.932682</scalar>
                           <scalar dataType="xsd:string">0.133838</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a63"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-7.653128</scalar>
                           <scalar dataType="xsd:string">0.322497</scalar>
                           <scalar dataType="xsd:string">0.77254</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a64"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-7.041592</scalar>
                           <scalar dataType="xsd:string">-0.83738</scalar>
                           <scalar dataType="xsd:string">2.436804</scalar>
                        </list>
                     </module>
                  </list>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
