<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        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:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000208809</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Nov-2017</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:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-6.72905"
                        y3="-0.68506"
                        z3="0.45323"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.10042"
                        y3="2.81951"
                        z3="0.01792"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.91192"
                        y3="-0.49597"
                        z3="0.02937"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.38049"
                        y3="0.71342"
                        z3="-0.49231"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.56896"
                        y3="-0.2340"
                        z3="-0.5968"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.48809"
                        y3="-0.25397"
                        z3="0.42393"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.2144"
                        y3="1.3986"
                        z3="0.18308"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.66058"
                        y3="1.63512"
                        z3="0.49986"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.7676"
                        y3="0.27068"
                        z3="-0.83694"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.49965"
                        y3="-1.64806"
                        z3="0.78864"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.74452"
                        y3="0.73395"
                        z3="0.24471"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.82679"
                        y3="0.0697"
                        z3="-0.28852"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.32773"
                        y3="0.38535"
                        z3="1.08994"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.85316"
                        y3="-0.98379"
                        z3="-0.42989"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.08858"
                        y3="-0.82869"
                        z3="0.23741"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.25565"
                        y3="2.36338"
                        z3="0.28958"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.93488"
                        y3="-1.87673"
                        z3="0.28574"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.17156"
                        y3="0.4478"
                        z3="-0.24608"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.14755"
                        y3="2.0619"
                        z3="-0.0436"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.62766"
                        y3="-2.12475"
                        z3="-1.21534"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.07179"
                        y3="-1.81751"
                        z3="0.11525"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.51935"
                        y3="3.75962"
                        z3="0.73708"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.61595"
                        y3="-3.1056"
                        z3="-1.33072"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.83559"
                        y3="-2.95275"
                        z3="-0.66582"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.00655"
                        y3="-1.19906"
                        z3="0.75596"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.37578"
                        y3="0.4669"
                        z3="1.26285"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.30696"
                        y3="1.14882"
                        z3="-1.26667"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.73374"
                        y3="-0.51838"
                        z3="-1.62124"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.18195"
                        y3="1.93623"
                        z3="-0.4372"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.78619"
                        y3="2.48639"
                        z3="1.20002"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.88433"
                        y3="-2.55118"
                        z3="0.58943"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.50804"
                        y3="-1.48472"
                        z3="1.8876"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.76947"
                        y3="1.05925"
                        z3="1.30742"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.29906"
                        y3="1.56893"
                        z3="-0.33896"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.92924"
                        y3="0.18926"
                        z3="2.11002"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.41193"
                        y3="0.57342"
                        z3="1.22325"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.95186"
                        y3="-2.17272"
                        z3="-0.77815"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.47982"
                        y3="-2.61399"
                        z3="0.90025"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.87438"
                        y3="1.25751"
                        z3="0.01623"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.20047"
                        y3="0.24847"
                        z3="-1.3317"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.67464"
                        y3="-2.24703"
                        z3="-1.73458"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.02476"
                        y3="-1.7054"
                        z3="0.62868"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.59408"
                        y3="4.36438"
                        z3="0.74874"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.22476"
                        y3="4.27229"
                        z3="0.06821"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.93096"
                        y3="3.78981"
                        z3="1.75564"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.43328"
                        y3="-3.98885"
                        z3="-1.94019"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.60532"
                        y3="-3.71782"
                        z3="-0.75631"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
               </bondArray>
               <formula concise="C 19 H 23 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">302.2221999999998</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=1S/C19H23N3O2/c1-14-16-7-6-15-4-2-3-5-17(15)18(16)20-22(19(14)23)9-8-21-10-12-24-13-11-21/h2-5H,6-13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,23,21,20,13,8,6,9,10,11,17,18,16,15,7,14,12,19,5,3,4,2,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1/rA:47OO1NNN2CC3CCCCC3CC3C3C3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;;s7;s4s6;s3;s3;s5s7;s8;s12;s13s14;s7;s1s10;s1s11;s2s4s16;s14;s15;s16;s20;s21s23;s6;s6;s9;s9;s8;s8;s10;s10;s11;s11;s13;s13;s17;s17;s18;s18;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</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-27145.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">chk=000208809.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=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">000208809</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">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="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 15 16 16 17 17 18 18 20 20 21 21 22 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">17 18 19 6 10 11 5 9 19 12 9 25 26 8 12 16 13 29 30 27 28 17 31 32 18 33 34 14 15 35 36 15 20 21 19 22 37 38 39 40 23 41 24 42 43 44 45 24 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.4418 1.4433 1.2189 1.4972 1.4997 1.5008 1.3454 1.4963 1.4401 1.3302 1.5441 1.1114 1.1118 1.4992 1.4624 1.3643 1.5347 1.1138 1.1094 1.1166 1.1131 1.5379 1.1108 1.1111 1.536 1.1117 1.1119 1.4776 1.5026 1.1126 1.1084 1.4127 1.4034 1.3998 1.4734 1.4897 1.1044 1.1037 1.1038 1.1041 1.3972 1.0922 1.3981 1.0883 1.1054 1.099 1.099 1.3975 1.0886 1.089</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">17 6 6 10 5 5 9 4 3 3 3 9 9 25 8 8 12 7 7 7 13 13 29 4 4 4 6 6 27 3 3 3 17 17 31 3 3 3 18 18 33 5 5 7 8 8 8 15 15 35 12 12 15 13 13 14 7 7 19 1 1 1 10 10 37 1 1 1 11 11 39 2 2 4 14 14 23 15 15 24 16 16 16 43 43 44 20 20 24 21 21 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">18 10 11 11 9 19 19 12 9 25 26 25 26 26 12 16 16 13 29 30 29 30 30 6 27 28 27 28 28 17 31 32 31 32 32 18 33 34 33 34 34 7 14 14 15 35 36 35 36 36 15 20 20 14 21 21 19 22 22 10 37 38 37 38 38 11 39 40 39 40 40 4 16 16 23 41 41 24 42 42 43 44 45 44 45 45 24 46 46 23 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">112.3142 111.3116 110.9358 109.8463 115.3388 124.7111 119.9193 119.2458 106.468 110.6898 113.5616 109.3113 110.4097 106.3891 117.8502 123.3539 118.7845 111.8456 108.4465 111.3236 109.8858 109.4511 105.696 110.1837 107.6827 110.1124 110.861 110.409 107.5197 108.3246 108.4624 113.003 109.7196 109.771 107.5231 108.4766 112.9195 108.5331 109.8229 110.1443 106.9215 122.1972 118.1568 119.6458 111.7536 109.8992 109.4685 108.7108 111.161 105.6625 118.9469 121.4385 119.6137 119.7289 120.5617 119.702 120.4581 124.1832 115.3586 110.6806 108.9618 102.443 111.6665 112.2121 110.4709 110.5037 102.397 108.9393 112.2704 111.8472 110.4514 118.1166 127.2945 114.5886 120.2187 119.8219 119.9589 120.2448 120.0745 119.6807 111.5774 111.5927 111.7431 106.766 106.7794 108.1104 120.0832 119.8118 120.105 120.1364 119.8319 120.0316</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="132">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="132">18 18 18 17 17 17 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 9 19 5 5 5 19 19 19 5 5 9 9 4 4 3 3 3 25 25 25 26 26 26 12 12 12 16 16 16 8 8 16 16 8 8 12 12 7 7 7 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 5 5 7 7 8 8 35 35 36 36 12 12 20 20 12 12 15 15 13 13 14 14 7 7 22 22 7 7 7 19 19 19 14 14 41 41 15 15 42 42 20 20 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="132">1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="132">17 17 17 18 18 18 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 5 5 9 9 9 9 9 9 19 19 19 19 12 12 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 12 12 12 12 16 16 16 16 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 15 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="132">10 37 38 11 39 40 9 25 26 9 25 26 17 31 32 17 31 32 18 33 34 18 33 34 12 12 6 27 28 6 27 28 2 16 2 16 7 14 4 27 28 4 27 28 4 27 28 13 29 30 13 29 30 5 14 5 14 19 22 19 22 15 35 36 15 35 36 15 35 36 1 37 38 1 37 38 1 37 38 1 39 40 1 39 40 1 39 40 15 20 15 20 14 21 14 21 14 21 13 21 13 21 23 41 23 41 24 42 24 42 2 4 2 4 43 44 45 43 44 45 24 46 24 46 23 47 23 47 21 47 21 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="132">58.453 -64.7065 178.2603 -58.4304 -178.1971 64.8243 147.5929 28.8904 -90.6963 -89.7625 151.5351 31.9484 -177.4187 -58.3864 60.73 59.3119 178.3443 -62.5393 177.0285 -61.0017 57.3602 -59.4818 62.4881 -179.1501 -178.9464 -0.9776 90.3907 -148.5843 -31.6335 -87.6829 33.3421 150.2929 -179.2653 0.9256 -1.3834 178.8075 0.9918 -179.1654 172.4762 53.3713 -65.6752 -67.9218 172.9733 53.9268 48.783 -70.3219 170.6316 -34.7103 86.6241 -157.5045 146.5331 -92.1325 23.7388 -179.8646 0.2949 -1.0496 179.1099 179.7643 -0.3475 1.0186 -179.0932 51.3212 -69.46 174.9147 -69.1779 170.0409 54.4156 175.174 54.3928 -61.2325 -57.9506 63.629 -171.7109 -176.186 -54.6063 70.0537 65.8625 -172.5578 -47.8977 58.0245 171.6544 -63.5267 -65.8182 47.8117 172.6306 176.6795 -69.6906 55.1282 -161.8468 18.4939 18.0 -161.6593 -35.5534 145.4388 85.9171 -93.0906 -158.1862 22.806 0.9349 179.9513 -179.3994 -0.3831 -179.9708 -0.2025 0.3721 -179.8596 179.1674 -0.8404 0.1594 -179.8484 179.2659 -0.9458 -0.6318 179.1566 -179.8675 60.7831 -60.3992 0.0258 -119.3235 119.4942 -0.1357 179.8834 -179.9037 0.1154 0.0783 179.99 -179.9139 -0.0022 -0.0912 179.9972 179.8896 -0.0219</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="132">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">282</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </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:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">F</scalar>
                  </module>
               </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="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 18145 NPrTT= 92379 LenC2= 14892 LenP2D= 46095.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 286 RedAO= T EigKep= 4.62D-04 NBF= 286</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 13 out of a maximum of 282</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="135">0.00072 0.00160 0.00311 0.00577 0.00629 0.00730 0.00770 0.00985 0.01147 0.01210 0.01230 0.01340 0.01444 0.01497 0.01646 0.01722 0.01876 0.01950 0.02085 0.02093 0.02102 0.02118 0.02119 0.02128 0.02148 0.03098 0.03647 0.04192 0.04264 0.04307 0.04382 0.04561 0.05035 0.05110 0.05270 0.05418 0.05455 0.05553 0.05583 0.06072 0.06218 0.06332 0.07235 0.07260 0.08537 0.08594 0.08817 0.08845 0.09003 0.09162 0.09242 0.09300 0.09369 0.10808 0.11596 0.11751 0.11863 0.12428 0.12615 0.13247 0.15155 0.15562 0.15989 0.15999 0.15999 0.16006 0.16008 0.16058 0.16187 0.18341 0.20026 0.20747 0.21909 0.21999 0.22204 0.22560 0.22693 0.23419 0.24254 0.24589 0.24949 0.25049 0.25120 0.25265 0.26215 0.27560 0.27772 0.27965 0.29254 0.29526 0.30848 0.31426 0.31573 0.31969 0.32169 0.32230 0.32289 0.32333 0.32374 0.32421 0.32470 0.32492 0.32535 0.32606 0.32671 0.32771 0.32818 0.33134 0.33217 0.33269 0.33280 0.33401 0.33484 0.33735 0.33913 0.34174 0.34495 0.34561 0.34936 0.34983 0.35013 0.35820 0.37035 0.38161 0.39455 0.39708 0.41639 0.44433 0.45605 0.45950 0.47187 0.49279 0.53610 0.56531 0.85757</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.87271309D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00101699 0.00000056</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000023 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="274">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000023 0.000004 0.004744 0.001017</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.199295e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 15 16 16 17 17 18 18 20 20 21 21 22 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">17 18 19 6 10 11 5 9 19 12 9 25 26 8 12 16 13 29 30 27 28 17 31 32 18 33 34 14 15 35 36 15 20 21 19 22 37 38 39 40 23 41 24 42 43 44 45 24 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.4723 1.4737 1.2761 1.4785 1.4855 1.4877 1.3717 1.4795 1.4287 1.3483 1.5488 1.1058 1.1162 1.5193 1.4529 1.392 1.5472 1.1103 1.1038 1.1011 1.1001 1.5383 1.1065 1.1191 1.5366 1.1187 1.105 1.4835 1.5213 1.1099 1.1051 1.4264 1.4199 1.4139 1.4701 1.5117 1.1117 1.1027 1.1025 1.1114 1.4083 1.094 1.4125 1.0968 1.1014 1.1054 1.1071 1.4162 1.0955 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">17 6 6 10 5 5 9 4 3 3 3 9 9 25 8 8 12 7 7 7 13 13 29 4 4 4 6 6 27 3 3 3 17 17 31 3 3 3 18 18 33 5 5 7 8 8 8 15 15 35 12 12 15 13 13 14 7 7 19 1 1 1 10 10 37 1 1 1 11 11 39 2 2 4 14 14 23 15 15 24 16 16 16 43 43 44 20 20 24 21 21 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">18 10 11 11 9 19 19 12 9 25 26 25 26 26 12 16 16 13 29 30 29 30 30 6 27 28 27 28 28 17 31 32 31 32 32 18 33 34 33 34 34 7 14 14 15 35 36 35 36 36 15 20 20 14 21 21 19 22 22 10 37 38 37 38 38 11 39 40 39 40 40 4 16 16 23 41 41 24 42 42 43 44 45 44 45 45 24 46 46 23 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">109.6379 113.6732 112.8636 110.1991 115.108 126.1929 118.6093 117.3807 110.4458 108.9749 112.1918 108.4829 109.0277 107.6102 117.6105 122.9527 119.4076 111.6131 108.5745 110.4566 108.9553 110.3532 106.7372 111.2921 107.1874 107.9734 110.0603 110.0731 110.194 109.6103 109.0371 111.7715 109.3646 108.9183 108.0995 109.8294 110.964 109.7029 109.2396 109.5817 107.4827 122.5005 117.0225 120.4705 111.5448 108.7955 109.9702 109.3502 110.3971 106.6448 119.1396 121.2002 119.6574 119.1122 121.6353 119.2286 119.8003 123.8711 116.3286 111.2179 109.6968 105.5291 109.3403 111.2305 109.7641 111.175 105.4367 109.6497 111.1961 109.5523 109.7559 120.0065 125.3411 114.6499 120.531 118.5553 120.9137 120.9163 119.1877 119.8955 109.2734 111.6586 111.5061 108.9555 108.0323 107.3093 119.9346 119.9729 120.0911 119.7283 120.0606 120.2104</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="131">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="131">18 18 18 17 17 17 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 9 19 5 5 5 19 19 19 5 5 9 9 4 4 3 3 3 25 25 25 26 26 26 12 12 12 16 16 16 8 8 16 16 8 8 12 12 7 7 7 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 5 5 7 7 8 8 35 35 36 36 12 12 20 20 12 12 15 15 13 13 14 14 7 7 22 22 7 7 7 19 19 19 14 14 41 41 15 15 42 42 20 20 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="131">1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="131">17 17 17 18 18 18 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 5 5 9 9 9 9 9 9 19 19 19 19 12 12 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 12 12 12 12 16 16 16 16 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 15 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="131">10 37 38 11 39 40 9 25 26 9 25 26 17 31 32 17 31 32 18 33 34 18 33 34 12 12 6 27 28 6 27 28 2 16 2 16 7 14 4 27 28 4 27 28 4 27 28 13 29 30 13 29 30 5 14 5 14 19 22 19 22 15 35 36 15 35 36 15 35 36 1 37 38 1 37 38 1 37 38 1 39 40 1 39 40 1 39 40 15 20 15 20 14 21 14 21 14 21 13 21 13 21 23 41 23 41 24 42 24 42 2 4 2 4 43 44 45 43 44 45 24 46 24 46 23 47 23 47 21 47 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="131">57.9999 -63.0859 178.7338 -57.7724 -178.3843 63.5201 150.9628 31.8873 -87.1763 -82.5945 158.33 39.2665 -174.2961 -54.6067 64.8455 57.8729 177.5622 -62.9856 173.9185 -65.1988 53.4166 -57.8058 63.077 -178.3076 -178.3422 -1.8584 88.2859 -151.3235 -32.6241 -88.482 31.9085 150.608 -177.3633 3.1871 -0.9903 179.5601 -0.1621 -179.2329 172.4755 53.7939 -67.854 -68.1508 173.1676 51.5197 48.7668 -69.9148 168.4373 -35.652 84.4627 -158.8188 146.3276 -93.5577 23.1608 -177.5412 1.4984 0.552 179.5916 178.9121 -1.1211 0.9257 -179.1074 51.7921 -68.9162 174.6218 -68.0986 171.1931 54.7312 175.0177 54.3094 -62.1526 -58.3775 62.9171 -175.6957 -177.866 -56.5714 64.8158 64.1932 -174.5122 -53.125 57.9891 175.1429 -63.3603 -63.9276 53.2262 174.7229 178.5643 -64.2819 57.2148 -164.0761 15.3091 16.8332 -163.7816 -35.9936 145.7976 84.3897 -93.8192 -158.579 23.2121 1.8122 -179.9353 -177.5826 0.6699 -179.65 0.3908 -0.268 179.7728 177.6041 -2.143 -0.6027 179.6503 178.0098 -2.5745 -1.9595 177.4562 175.2161 54.6108 -65.4265 -4.816 -125.4213 114.5414 -0.2132 -179.7763 179.745 0.1819 0.1254 179.8501 179.8707 -0.4046 0.2865 -179.4377 179.8492</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="131">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <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="O"
                                 id="a1"
                                 x3="-6.72905"
                                 y3="-0.685056"
                                 z3="0.453225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.100416"
                                 y3="2.819507"
                                 z3="0.017915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.91192"
                                 y3="-0.49597"
                                 z3="0.029369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.380493"
                                 y3="0.713424"
                                 z3="-0.492309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.568959"
                                 y3="-0.233996"
                                 z3="-0.596797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.488088"
                                 y3="-0.253965"
                                 z3="0.423931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.214397"
                                 y3="1.398602"
                                 z3="0.183076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.660577"
                                 y3="1.635118"
                                 z3="0.499855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.767595"
                                 y3="0.27068"
                                 z3="-0.836939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.499653"
                                 y3="-1.648057"
                                 z3="0.788643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.744516"
                                 y3="0.733946"
                                 z3="0.244706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.826789"
                                 y3="0.069699"
                                 z3="-0.288518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.327729"
                                 y3="0.385352"
                                 z3="1.089938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.853158"
                                 y3="-0.983788"
                                 z3="-0.42989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.088582"
                                 y3="-0.828685"
                                 z3="0.237408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.255653"
                                 y3="2.363378"
                                 z3="0.289584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.934883"
                                 y3="-1.876731"
                                 z3="0.285738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.171556"
                                 y3="0.447804"
                                 z3="-0.246083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.147546"
                                 y3="2.061897"
                                 z3="-0.043602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.627661"
                                 y3="-2.124752"
                                 z3="-1.215335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.071787"
                                 y3="-1.817511"
                                 z3="0.115253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.519348"
                                 y3="3.75962"
                                 z3="0.737078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.615953"
                                 y3="-3.105595"
                                 z3="-1.330724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.835591"
                                 y3="-2.95275"
                                 z3="-0.665824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.00655"
                                 y3="-1.199056"
                                 z3="0.755957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-2.375779"
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                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.306963"
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                                 z3="-1.266674">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.733739"
                                 y3="-0.518377"
                                 z3="-1.621239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.18195"
                                 y3="1.936227"
                                 z3="-0.4372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.78619"
                                 y3="2.486392"
                                 z3="1.200019">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.884334"
                                 y3="-2.551182"
                                 z3="0.589432">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.508043"
                                 y3="-1.484716"
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.769475"
                                 y3="1.059246"
                                 z3="1.307416">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.299064"
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                                 z3="-0.338957">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
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                                 y3="0.18926"
                                 z3="2.110023">
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                                 id="a36"
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                           <atom elementType="H"
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.479818"
                                 y3="-2.613988"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
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                                 y3="1.257508"
                                 z3="0.016229">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
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                                 z3="-1.331697">
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                           <atom elementType="H"
                                 id="a41"
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                                 y3="-2.247025"
                                 z3="-1.734576">
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                           <atom elementType="H"
                                 id="a42"
                                 x3="6.024763"
                                 y3="-1.705396"
                                 z3="0.628684">
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                           </atom>
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                                 id="a43"
                                 x3="0.594082"
                                 y3="4.36438"
                                 z3="0.748737">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.224755"
                                 y3="4.272286"
                                 z3="0.068212">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.930962"
                                 y3="3.789812"
                                 z3="1.755636">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.433275"
                                 y3="-3.988847"
                                 z3="-1.940187">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.605317"
                                 y3="-3.717818"
                                 z3="-0.756314">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 23 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.2221999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H23N3O2/c1-14-16-7-6-15-4-2-3-5-17(15)18(16)20-22(19(14)23)9-8-21-10-12-24-13-11-21/h2-5H,6-13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,23,21,20,13,8,6,9,10,11,17,18,16,15,7,14,12,19,5,3,4,2,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1/rA:47OO1NNN2CC3CCCCC3CC3C3C3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;;s7;s4s6;s3;s3;s5s7;s8;s12;s13s14;s7;s1s10;s1s11;s2s4s16;s14;s15;s16;s20;s21s23;s6;s6;s9;s9;s8;s8;s10;s10;s11;s11;s13;s13;s17;s17;s18;s18;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="286">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.3639 -0.6658 0.7153</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4720</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-144.8812 -138.1411 -140.2543</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.3456 7.3297 2.6492</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.7890 2.9511 0.8379 6.3456 7.3297 2.6492</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">270.4054 -36.3541 7.0236 29.3728 12.0435 -5.8684 3.6510 0.6773 -6.9620 15.1033</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13137.8204 -2885.1290 -555.8955 -123.8900 539.3541 215.4770 -142.6031 190.2623 -206.1254 -2233.5844 -2130.3181 -557.2231 -60.1438 -2.5010 63.4081</array>
                  </list>
               </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="O"
                                 id="a1"
                                 x3="-6.787998"
                                 y3="-0.685618"
                                 z3="0.461849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.152633"
                                 y3="2.867097"
                                 z3="0.104294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.916881"
                                 y3="-0.508568"
                                 z3="0.065794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.379805"
                                 y3="0.737388"
                                 z3="-0.495967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.572143"
                                 y3="-0.242627"
                                 z3="-0.618197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.493397"
                                 y3="-0.267457"
                                 z3="0.384295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.209021"
                                 y3="1.398474"
                                 z3="0.195011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.677219"
                                 y3="1.653615"
                                 z3="0.490948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.756534"
                                 y3="0.322155"
                                 z3="-0.843825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.519234"
                                 y3="-1.627074"
                                 z3="0.83582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.753704"
                                 y3="0.714484"
                                 z3="0.196745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.837664"
                                 y3="0.07654"
                                 z3="-0.279851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.36582"
                                 y3="0.40008"
                                 z3="1.081227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.86382"
                                 y3="-0.983979"
                                 z3="-0.431696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.124402"
                                 y3="-0.828802"
                                 z3="0.217547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.229616"
                                 y3="2.379513"
                                 z3="0.321084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.949291"
                                 y3="-1.88881"
                                 z3="0.333001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.18083"
                                 y3="0.42457"
                                 z3="-0.293565">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.168037"
                                 y3="2.062943"
                                 z3="-0.006768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.607467"
                                 y3="-2.151137"
                                 z3="-1.198605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.104308"
                                 y3="-1.837784"
                                 z3="0.072967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.506081"
                                 y3="3.791235"
                                 z3="0.785772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.589299"
                                 y3="-3.152567"
                                 z3="-1.327343">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.845474"
                                 y3="-2.996484"
                                 z3="-0.69226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.016732"
                                 y3="-1.228955"
                                 z3="0.650774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.36662"
                                 y3="0.424065"
                                 z3="1.251316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.284477"
                                 y3="1.217564"
                                 z3="-1.207017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.69221"
                                 y3="-0.431107"
                                 z3="-1.643064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.185649"
                                 y3="1.932174"
                                 z3="-0.455955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.789185"
                                 y3="2.51165"
                                 z3="1.176196">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.906699"
                                 y3="-2.536862"
                                 z3="0.689718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.555096"
                                 y3="-1.40442"
                                 z3="1.931962">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.792393"
                                 y3="1.061065"
                                 z3="1.259704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.314932"
                                 y3="1.532073"
                                 z3="-0.40322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.964749"
                                 y3="0.218112"
                                 z3="2.10004">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.449561"
                                 y3="0.583483"
                                 z3="1.195763">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.912721"
                                 y3="-2.207832"
                                 z3="-0.731285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.449582"
                                 y3="-2.663538"
                                 z3="0.937513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.843176"
                                 y3="1.289948"
                                 z3="-0.126616">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.158239"
                                 y3="0.172021"
                                 z3="-1.375661">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.633207"
                                 y3="-2.253266"
                                 z3="-1.685746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.075482"
                                 y3="-1.715064"
                                 z3="0.567752">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.581169"
                                 y3="4.385077"
                                 z3="0.71469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.291121"
                                 y3="4.275001"
                                 z3="0.176236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.846874"
                                 y3="3.812457"
                                 z3="1.83886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.383092"
                                 y3="-4.047652"
                                 z3="-1.924263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.615895"
                                 y3="-3.768482"
                                 z3="-0.796978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 23 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.2221999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H23N3O2/c1-14-16-7-6-15-4-2-3-5-17(15)18(16)20-22(19(14)23)9-8-21-10-12-24-13-11-21/h2-5H,6-13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,23,21,20,13,8,6,9,10,11,17,18,16,15,7,14,12,19,5,3,4,2,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1/rA:47OO1NNN2CC3CCCCC3CC3C3C3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;;s7;s4s6;s3;s3;s5s7;s8;s12;s13s14;s7;s1s10;s1s11;s2s4s16;s14;s15;s16;s20;s21s23;s6;s6;s9;s9;s8;s8;s10;s10;s11;s11;s13;s13;s17;s17;s18;s18;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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1.102476 6.720816 10.114587 12.351717 8.763503 11.402377 12.462664 5.499434 4.763193 4.685536 5.638625 11.052416 10.781326 4.892216 4.090559 2.485957 2.554829 11.086842 12.383827 3.669582 4.113069 0.000000 2.123343 5.874504 2.750396 5.872291 6.785553 4.089212 8.601293 10.120058 4.436259 3.288424 2.177027 8.071207 10.809447 9.144668 10.453356 7.895085 2.685184 1.111405 6.428995 9.070061 11.531817 8.747131 10.299015 11.471188 4.818844 4.619623 4.015923 4.514497 10.532807 10.532667 4.083292 3.999451 3.098562 2.488606 10.703154 11.896325 2.477741 3.670974 1.810804 0.000000 8.830990 6.097809 6.075800 3.796288 2.511611 5.025671 4.147773 4.917286 4.339582 6.678543 7.289990 2.728798 4.707819 2.167519 3.443498 5.064869 7.855090 8.376643 4.969217 1.094038 3.913341 6.531505 2.182542 3.443551 4.453156 5.638533 5.255863 3.792161 5.054232 5.961827 6.034386 7.218272 7.806972 7.166173 5.086843 5.560108 7.606188 8.507720 9.318494 8.166077 0.000000 12.905041 8.570685 10.077446 6.986898 5.819045 8.692233 4.978210 4.135887 8.214821 10.598472 11.104576 4.678394 2.767748 3.442115 2.171363 6.348923 12.028319 12.471451 7.320174 3.916287 1.096837 7.158651 3.440772 2.177749 8.107226 8.735686 9.035431 8.177610 4.233414 4.843807 10.016694 10.722256 11.238167 10.929199 3.246579 2.463634 12.068444 12.566367 13.281716 12.530039 5.010162 0.000000 8.948771 2.383886 6.678419 3.961666 4.815840 5.586429 3.440896 4.134787 4.939753 7.885096 6.496336 4.596889 5.508007 5.945709 6.323463 2.144223 9.063898 7.901065 2.544429 7.105538 7.719754 1.101437 8.368681 8.640095 6.186318 4.966593 4.683804 5.824336 4.514356 3.743539 8.249535 7.834619 6.342024 5.775913 5.543591 6.195546 9.366317 9.958117 8.087554 8.218213 7.136980 8.211016 0.000000 10.349865 3.721130 7.837985 4.483347 4.898466 6.600668 2.877759 2.981941 5.748828 9.036065 7.893494 4.247436 4.487583 5.324888 5.423230 2.177303 10.291818 9.317751 3.312725 6.579172 6.729846 1.105374 7.688614 7.755869 7.005448 6.138408 5.674275 6.428393 3.078593 2.520620 9.223779 9.066922 7.853627 7.176305 4.791701 4.964120 10.495415 11.185828 9.614450 9.520216 6.820418 7.096164 1.796102 0.000000 9.833099 3.591582 7.418617 4.457080 4.909762 6.131835 2.942907 3.134904 5.688897 8.433381 7.474062 4.294892 4.308528 5.403277 5.418216 2.176689 9.775082 8.970454 3.244535 6.735662 6.756810 1.107060 7.846811 7.858743 6.461797 5.438744 5.751425 6.531213 3.777764 2.429773 8.645113 8.258916 7.210093 6.942256 4.180062 4.880492 10.151888 10.563244 9.259758 9.363105 7.018653 7.074625 1.787081 1.782027 0.000000 10.974875 8.514788 8.353147 6.252682 4.907694 7.358834 5.960710 6.198726 6.832154 8.713438 9.663543 4.701212 5.457201 3.447244 3.936736 7.140554 9.841200 10.683097 7.323024 2.173694 3.440208 8.503859 1.095451 2.182051 6.613166 7.946052 7.769060 6.238363 6.209537 7.266512 7.890275 9.212599 10.152596 9.628421 5.893224 5.954181 9.550931 10.333781 11.674677 10.447182 2.517699 4.347421 9.269616 8.652806 8.848863 0.000000 12.843101 9.521353 10.111639 7.506124 6.156545 8.911408 6.268035 5.900538 8.431383 10.486777 11.340769 5.415408 4.739963 3.932023 3.448990 7.634616 11.771302 12.529877 8.251292 3.439150 2.178559 8.748999 2.183514 1.095671 8.173260 9.246270 9.351185 8.078511 5.887222 6.831569 9.716324 10.792820 11.657055 11.263759 5.197300 4.789393 11.633956 12.239490 13.463490 12.429508 4.352883 2.508034 9.701243 8.757790 8.867006 2.516767 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4236322 0.1074589 0.0890997</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= 271 271 271 271 271 MxSgAt= 47 MxSgA2= 47.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <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:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <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:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <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:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <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:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <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:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <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:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <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:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <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:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <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:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <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:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <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:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <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:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <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="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 18145 NPrTT= 92379 LenC2= 14879 LenP2D= 45989.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 286 RedAO= T EigKep= 4.91D-04 NBF= 286</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</array>
                     </list>
                  </module>
                  <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= 271 271 271 271 271 MxSgAt= 47 MxSgA2= 47.</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">0</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">-1050.68523487595</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.49462525213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.190609623821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.93583264836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.441207396231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.03178363458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095950986228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.10326423948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071480604899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.11215877162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008894532140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.11317383260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001015060978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.11334513163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000171299032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.11338721663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042084992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.11335658723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000030629397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.11335343875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003148475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.11335752467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004085918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.11335747707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000047597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.11335760141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000124340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.11335761243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.11335761316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.11335761329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.11335761325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000043</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">-1051.11335761</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.046653319325e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.428952451338e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.340802981594e+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">Keep J ints in memory in canonical form, NReq=854289633.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      267464 IEndB=      267464 NGot=   939524096 MDV=    97054272</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    97054272 LenY=    96972035</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41041 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.71690324e+00 -2.61931762e-01 2.81432639e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016080437 0.001113928 0.010752509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.055366398 0.053359342 0.006867848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003597186 -0.000744795 0.019574868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005497370 0.004226350 -0.004812165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000701254 -0.020582965 -0.007562584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003072743 -0.002737715 -0.010178041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003700884 -0.020980373 -0.004121995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008440713 0.009814304 0.001973225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004744759 0.008644368 -0.003258812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001069715 -0.004847205 -0.011079830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002761142 0.002052143 -0.013887515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011942809 0.009406930 0.007055636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004974509 0.003019701 0.008814562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006661318 0.007608455 -0.000072372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005313867 0.003194428 0.002193928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021414894 0.008467434 -0.000846994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000770277 -0.007620213 0.008079323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002762000 0.009491090 0.003581418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042588024 -0.048799214 -0.007911881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008126780 -0.005214487 -0.005593496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003579822 -0.000983895 0.000600390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003167975 0.014174852 0.002901269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005461979 -0.006630999 -0.005869578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010211792 -0.008155902 0.000786401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003146505 0.001406715 -0.003372606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002422287 0.002191928 -0.000298486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004391496 -0.005658873 0.006500967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004672140 0.004413997 0.007645267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000359193 -0.002035187 0.001558412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002031590 -0.001393533 -0.002303891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001420964 0.002139969 -0.000129794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000924241 0.002867020 0.002939330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000247049 -0.002422061 0.003615810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001975484 -0.002557258 0.001757904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000971104 0.002582196 -0.000936913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001517567 -0.001548132 -0.001040811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004321962 -0.003630648 -0.003625344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004911557 -0.005395380 -0.002022315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004137291 0.004693338 -0.004226156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003542832 0.002475280 -0.005018388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001756356 0.001829101 0.000216606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004461116 0.001676109 0.002838723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000188374 -0.004086312 -0.001131662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004848695 0.001843317 -0.001382843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003860397 0.000452237 0.003921946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000612172 -0.003774867 -0.002836076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003371119 -0.003344523 -0.000655796</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.055366398</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010446143</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <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">-1051.12689376314</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.12690421577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010452632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.12690370264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000513132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.12690427666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000574022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.12690429025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.12690429339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.12690429433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.12690429439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.12690429435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000036</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">-1051.12690429</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.045945561571e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.405381516893e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.329386203407e+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">Keep J ints in memory in canonical form, NReq=854289633.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      267464 IEndB=      267464 NGot=   939524096 MDV=    97054272</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    97054272 LenY=    96972035</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41041 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="286">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286</array>
                     <array dataType="xsd:string" dictRef="x:label" size="286">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="286">-18.753202 -18.731680 -14.083719 -14.047908 -13.993322 -10.000838 -9.955679 -9.940010 -9.936299 -9.935007 -9.933511 -9.931655 -9.923563 -9.923361 -9.922905 -9.920321 -9.919657 -9.916015 -9.915892 -9.912770 -9.910805 -9.910202 -9.907784 -9.896784 -0.972974 -0.926450 -0.922171 -0.839579 -0.812863 -0.777863 -0.764315 -0.727935 -0.698383 -0.693788 -0.678048 -0.672554 -0.655460 -0.630869 -0.595279 -0.587264 -0.582273 -0.567793 -0.552813 -0.537055 -0.514860 -0.499957 -0.489051 -0.470377 -0.454834 -0.437068 -0.432874 -0.425718 -0.420704 -0.415592 -0.411481 -0.408040 -0.403544 -0.396228 -0.385451 -0.379960 -0.376342 -0.370433 -0.363401 -0.360032 -0.357131 -0.351961 -0.349285 -0.345261 -0.339927 -0.338070 -0.328336 -0.323368 -0.320360 -0.310290 -0.308034 -0.302217 -0.300662 -0.294067 -0.265740 -0.255015 -0.251266 -0.233980 -0.225024 -0.201800 -0.198822 -0.192976 -0.167970 -0.093875 -0.065843 -0.040989 -0.008267 0.053308 0.056548 0.075934 0.080278 0.086465 0.092707 0.096306 0.100215 0.103130 0.108110 0.111022 0.112529 0.123471 0.125267 0.127762 0.130142 0.134722 0.138361 0.139236 0.143300 0.150867 0.151398 0.153246 0.159681 0.160482 0.161777 0.169762 0.172739 0.178376 0.180575 0.187877 0.190570 0.193477 0.202803 0.206576 0.210824 0.216550 0.218369 0.219452 0.221582 0.230046 0.234912 0.242086 0.243429 0.246817 0.251920 0.256744 0.263650 0.266806 0.273867 0.285134 0.293117 0.295602 0.301427 0.304828 0.308001 0.313753 0.325566 0.326950 0.331007 0.335446 0.336809 0.342322 0.344131 0.353248 0.355415 0.362688 0.363783 0.367496 0.369847 0.376187 0.380395 0.382410 0.389783 0.393950 0.399939 0.410214 0.413185 0.418365 0.422041 0.424745 0.430188 0.435043 0.454193 0.458976 0.464521 0.465715 0.478471 0.481905 0.490927 0.500695 0.508270 0.520973 0.530204 0.530735 0.542442 0.549082 0.553510 0.567129 0.588464 0.597510 0.609127 0.614062 0.634509 0.655054 0.665963 0.674180 0.686181 0.700407 0.719256 0.742234 0.748520 0.762881 0.770500 0.782792 0.797102 0.825664 0.837375 0.852477 0.872347 0.877210 0.887919 0.893293 0.905748 0.911178 0.917627 0.929004 0.943919 0.945076 0.952412 0.960579 0.968591 0.976431 0.993049 0.997824 1.000862 1.020708 1.060788 1.067227 1.077470 1.084372 1.091249 1.095603 1.104511 1.122479 1.132368 1.138701 1.143193 1.144593 1.153215 1.160119 1.191199 1.196177 1.214043 1.221179 1.223720 1.236869 1.242887 1.267734 1.277116 1.313314 1.340463 1.348081 1.410589 1.467403 1.471121 1.490046 1.550179 1.570294 1.710347 1.739292 22.285687 22.455202 22.466402 22.536853 22.542704 22.554998 22.577776 22.592128 22.600868 22.606943 22.628812 22.649270 22.656948 22.661823 22.669654 22.699748 22.717246 22.783693 22.791729 31.450130 31.533599 31.563738 41.528214 41.579956</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="286">29.118362 29.117713 22.045587 22.045629 22.049480 15.955273 15.951799 15.953136 15.953765 15.958510 15.958527 15.956589 15.954050 15.957824 15.952892 15.957662 15.956397 15.957321 15.956639 15.955808 15.954499 15.955673 15.954225 15.955413 2.055276 2.389182 2.498351 1.818206 1.641545 1.627035 1.731768 1.501291 1.577292 1.515128 1.714992 1.592787 1.523968 1.636069 1.636976 1.634296 1.540492 1.526979 1.507774 1.542498 1.542159 1.324987 1.373456 1.228450 1.168556 1.339459 1.066583 1.204439 1.382525 1.274754 1.251037 1.136970 1.428989 1.261262 1.277918 1.145471 1.365134 1.229307 1.883305 1.236767 1.446370 1.202994 1.606109 1.279600 1.221982 1.261651 1.433024 1.504250 1.250477 1.188972 1.293346 1.464005 1.536420 1.393689 1.436728 1.996474 2.014909 1.271365 1.214285 2.313730 2.190735 1.888400 1.697057 1.771550 1.683901 1.415097 1.761547 1.961615 1.871947 1.196605 1.383777 1.229417 1.682008 1.447316 1.297465 1.362211 1.436349 1.539793 1.471084 1.309500 1.397211 1.581102 1.241902 1.223612 1.220278 1.248028 1.166617 1.277760 1.349683 1.431103 1.268542 1.404949 1.358312 1.387724 1.489618 1.381724 1.327141 1.338132 1.361400 1.483360 1.360375 1.588532 1.087154 1.286260 1.510448 1.304832 1.721748 1.410474 1.548331 1.429464 1.277365 1.473922 1.344590 1.526189 1.417936 1.485562 1.731613 1.562338 1.946678 1.490121 1.502430 2.040444 1.858653 1.691616 1.693734 1.796081 1.894890 1.599982 2.255653 1.610777 1.876924 1.974339 2.152661 1.807220 1.663356 1.861541 1.506806 1.960201 1.872179 2.035861 2.196079 1.868039 1.851654 2.064222 1.743700 1.984951 2.300656 2.186660 2.023717 1.896704 2.305538 2.043706 2.337159 1.992141 1.843063 1.592714 1.938440 2.397330 2.402690 2.207423 2.284003 1.853656 1.887298 2.717587 1.868878 2.503453 2.147855 2.651890 2.081321 2.245272 3.115675 2.310522 2.359954 2.429695 2.261334 2.253046 2.215714 2.331071 2.371622 2.337286 2.428093 2.430609 2.457094 2.556359 2.484458 2.645762 2.789518 2.619129 2.780444 2.889290 2.848050 2.945393 2.893736 2.957324 2.789441 2.889556 2.798512 2.790355 2.831061 2.959696 2.927472 2.956183 2.879621 2.984426 2.760285 2.784886 2.733262 2.876392 2.646632 2.668203 2.698680 2.666867 2.678454 2.672204 2.794934 2.624480 2.673455 2.735322 2.760022 2.879748 2.819702 2.814764 2.762520 2.965438 2.987358 2.901960 2.771076 2.775148 3.297933 2.869594 2.809583 3.213594 3.430919 3.193939 4.128745 3.576004 5.185203 5.126871 57.414327 57.410056 57.403058 57.415093 57.411216 57.412429 57.403409 57.408549 57.375144 57.404826 57.393764 57.385153 57.391052 57.404245 57.387547 57.394297 57.398819 57.393753 57.385196 80.090497 80.071399 80.049057 105.847437 105.842663</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.045945561571D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6892.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Nov  9 16:19:22 2017</scalar>
               </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="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.236769 -0.242323 -0.106227 -0.206547 0.000971 -0.350099 0.357723 -0.585224 -0.368331 -0.355250 -0.343718 -0.189210 -0.608488 0.218613 0.377121 0.068522 -0.319344 -0.324963 0.108848 -0.389190 -0.442464 -0.841173 -0.249860 -0.236256 0.225573 0.226596 0.246308 0.246090 0.243082 0.237317 0.211550 0.197037 0.203297 0.220932 0.231054 0.231235 0.194325 0.211981 0.213951 0.195885 0.271548 0.242745 0.281806 0.235292 0.231271 0.233729 0.231034</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-10.00084 -9.95568 -9.94001 -9.93630 -9.93501 -9.93351 -9.93165 -9.92356 -9.92336 -9.92290 -9.92032 -9.91966 -9.91601 -9.91589 -9.91277 -9.91080 -9.91020 -9.90778 -9.89678 -0.97297 -0.92645 -0.92217 -0.83958 -0.81286 -0.77786 -0.76432 -0.72794 -0.69838 -0.69379 -0.67805 -0.67255 -0.65546 -0.63087 -0.59528 -0.58726 -0.58227 -0.56779 -0.55281 -0.53705 -0.51486 -0.49996 -0.48905 -0.47038 -0.45483 -0.43707 -0.43287 -0.42572 -0.42070 -0.41559 -0.41148 -0.40804 -0.40354 -0.39623 -0.38545 -0.37996 -0.37634 -0.37043 -0.36340 -0.36003 -0.35713 -0.35196 -0.34929 -0.34526 -0.33993 -0.33807 -0.32834 -0.32337 -0.32036 -0.31029 -0.30803 -0.30222 -0.30066 -0.29407 -0.26574 -0.25502 -0.25127 -0.23398 -0.22502 -0.20180 -0.19882 -0.19298 -0.16797</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="199">-0.09387 -0.06584 -0.04099 -0.00827 0.05331 0.05655 0.07593 0.08028 0.08646 0.09271 0.09631 0.10022 0.10313 0.10811 0.11102 0.11253 0.12347 0.12527 0.12776 0.13014 0.13472 0.13836 0.13924 0.14330 0.15087 0.15140 0.15325 0.15968 0.16048 0.16178 0.16976 0.17274 0.17838 0.18058 0.18788 0.19057 0.19348 0.20280 0.20658 0.21082 0.21655 0.21837 0.21945 0.22158 0.23005 0.23491 0.24209 0.24343 0.24682 0.25192 0.25674 0.26365 0.26681 0.27387 0.28513 0.29312 0.29560 0.30143 0.30483 0.30800 0.31375 0.32557 0.32695 0.33101 0.33545 0.33681 0.34232 0.34413 0.35325 0.35542 0.36269 0.36378 0.36750 0.36985 0.37619 0.38039 0.38241 0.38978 0.39395 0.39994 0.41021 0.41318 0.41837 0.42204 0.42475 0.43019 0.43504 0.45419 0.45898 0.46452 0.46572 0.47847 0.48191 0.49093 0.50069 0.50827 0.52097 0.53020 0.53074 0.54244 0.54908 0.55351 0.56713 0.58846 0.59751 0.60913 0.61406 0.63451 0.65505 0.66596 0.67418 0.68618 0.70041 0.71926 0.74223 0.74852 0.76288 0.77050 0.78279 0.79710 0.82566 0.83737 0.85248 0.87235 0.87721 0.88792 0.89329 0.90575 0.91118 0.91763 0.92900 0.94392 0.94508 0.95241 0.96058 0.96859 0.97643 0.99305 0.99782 1.00086 1.02071 1.06079 1.06723 1.07747 1.08437 1.09125 1.09560 1.10451 1.12248 1.13237 1.13870 1.14319 1.14459 1.15322 1.16012 1.19120 1.19618 1.21404 1.22118 1.22372 1.23687 1.24289 1.26773 1.27712 1.31331 1.34046 1.34808 1.41059 1.46740 1.47112 1.49005 1.55018 1.57029 1.71035 1.73929 22.28569 22.45520 22.46640 22.53685 22.54270 22.55500 22.57778 22.59213 22.60087 22.60694 22.62881 22.64927 22.65695 22.66182 22.66965 22.69975 22.71725 22.78369 22.79173 31.45013 31.53360 31.56374 41.52821 41.57996</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="286">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                            dictRef="x:d"
                            size="3">1.98743542e+00 -4.02359993e-01 1.74526456e-01</array>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H23N3O2/c1-14-16-7-6-15-4-2-3-5-17(15)18(16)20-22(19(14)23)9-8-21-10-12-24-13-11-21/h2-5H,6-13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,23,21,20,13,8,6,9,10,11,17,18,16,15,7,14,12,19,5,3,4,2,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1/rA:47OO1NNN2CC3CCCCC3CC3C3C3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;;s7;s4s6;s3;s3;s5s7;s8;s12;s13s14;s7;s1s10;s1s11;s2s4s16;s14;s15;s16;s20;s21s23;s6;s6;s9;s9;s8;s8;s10;s10;s11;s11;s13;s13;s17;s17;s18;s18;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <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:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000208809</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Nov-2017</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:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H23N3O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-6.7880"
                        y3="-0.68562"
                        z3="0.46185"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.15263"
                        y3="2.8671"
                        z3="0.10429"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.91688"
                        y3="-0.50857"
                        z3="0.06579"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.37981"
                        y3="0.73739"
                        z3="-0.49597"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.57214"
                        y3="-0.24263"
                        z3="-0.6182"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.4934"
                        y3="-0.26746"
                        z3="0.3843"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.20902"
                        y3="1.39847"
                        z3="0.19501"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.67722"
                        y3="1.65362"
                        z3="0.49095"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.75653"
                        y3="0.32216"
                        z3="-0.84383"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.51923"
                        y3="-1.62707"
                        z3="0.83582"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.7537"
                        y3="0.71448"
                        z3="0.19675"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.83766"
                        y3="0.07654"
                        z3="-0.27985"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.36582"
                        y3="0.40008"
                        z3="1.08123"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.86382"
                        y3="-0.98398"
                        z3="-0.4317"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.1244"
                        y3="-0.8288"
                        z3="0.21755"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.22962"
                        y3="2.37951"
                        z3="0.32108"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.94929"
                        y3="-1.88881"
                        z3="0.3330"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.18083"
                        y3="0.42457"
                        z3="-0.29357"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.16804"
                        y3="2.06294"
                        z3="-0.00677"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.60747"
                        y3="-2.15114"
                        z3="-1.19861"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.10431"
                        y3="-1.83778"
                        z3="0.07297"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.50608"
                        y3="3.79124"
                        z3="0.78577"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.5893"
                        y3="-3.15257"
                        z3="-1.32734"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.84547"
                        y3="-2.99648"
                        z3="-0.69226"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.01673"
                        y3="-1.22896"
                        z3="0.65077"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.36662"
                        y3="0.42407"
                        z3="1.25132"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.28448"
                        y3="1.21756"
                        z3="-1.20702"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.69221"
                        y3="-0.43111"
                        z3="-1.64306"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.18565"
                        y3="1.93217"
                        z3="-0.45596"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.78919"
                        y3="2.51165"
                        z3="1.1762"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.9067"
                        y3="-2.53686"
                        z3="0.68972"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.5551"
                        y3="-1.40442"
                        z3="1.93196"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.79239"
                        y3="1.06106"
                        z3="1.2597"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.31493"
                        y3="1.53207"
                        z3="-0.40322"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.96475"
                        y3="0.21811"
                        z3="2.10004"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.44956"
                        y3="0.58348"
                        z3="1.19576"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.91272"
                        y3="-2.20783"
                        z3="-0.73129"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.44958"
                        y3="-2.66354"
                        z3="0.93751"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.84318"
                        y3="1.28995"
                        z3="-0.12662"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.15824"
                        y3="0.17202"
                        z3="-1.37566"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.63321"
                        y3="-2.25327"
                        z3="-1.68575"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.07548"
                        y3="-1.71506"
                        z3="0.56775"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.58117"
                        y3="4.38508"
                        z3="0.71469"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.29112"
                        y3="4.2750"
                        z3="0.17624"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.84687"
                        y3="3.81246"
                        z3="1.83886"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.38309"
                        y3="-4.04765"
                        z3="-1.92426"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.6159"
                        y3="-3.76848"
                        z3="-0.79698"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
               </bondArray>
               <formula concise="C 19 H 23 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">302.2221999999998</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=1S/C19H23N3O2/c1-14-16-7-6-15-4-2-3-5-17(15)18(16)20-22(19(14)23)9-8-21-10-12-24-13-11-21/h2-5H,6-13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,23,21,20,13,8,6,9,10,11,17,18,16,15,7,14,12,19,5,3,4,2,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1/rA:47OO1NNN2CC3CCCCC3CC3C3C3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;;s7;s4s6;s3;s3;s5s7;s8;s12;s13s14;s7;s1s10;s1s11;s2s4s16;s14;s15;s16;s20;s21s23;s6;s6;s9;s9;s8;s8;s10;s10;s11;s11;s13;s13;s17;s17;s18;s18;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</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-28009.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">chk=000208809-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//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">000208809</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">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="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000262 0.000059 0.082074 0.025201</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.953697e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <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:double" dictRef="cc:nucrepener">1978.9228744095</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">286</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">668</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">286</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">87</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">87</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">F</scalar>
                     </module>
                  </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="O"
                                 id="a1"
                                 x3="-6.787998"
                                 y3="-0.685618"
                                 z3="0.461849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.152633"
                                 y3="2.867097"
                                 z3="0.104294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.916881"
                                 y3="-0.508568"
                                 z3="0.065794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.379805"
                                 y3="0.737388"
                                 z3="-0.495967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.572143"
                                 y3="-0.242627"
                                 z3="-0.618197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.493397"
                                 y3="-0.267457"
                                 z3="0.384295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.209021"
                                 y3="1.398474"
                                 z3="0.195011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.677219"
                                 y3="1.653615"
                                 z3="0.490948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.756534"
                                 y3="0.322155"
                                 z3="-0.843825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.519234"
                                 y3="-1.627074"
                                 z3="0.83582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.753704"
                                 y3="0.714484"
                                 z3="0.196745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.837664"
                                 y3="0.07654"
                                 z3="-0.279851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.36582"
                                 y3="0.40008"
                                 z3="1.081227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.86382"
                                 y3="-0.983979"
                                 z3="-0.431696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.124402"
                                 y3="-0.828802"
                                 z3="0.217547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.229616"
                                 y3="2.379513"
                                 z3="0.321084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.949291"
                                 y3="-1.88881"
                                 z3="0.333001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.18083"
                                 y3="0.42457"
                                 z3="-0.293565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.168037"
                                 y3="2.062943"
                                 z3="-0.006768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.607467"
                                 y3="-2.151137"
                                 z3="-1.198605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.104308"
                                 y3="-1.837784"
                                 z3="0.072967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.506081"
                                 y3="3.791235"
                                 z3="0.785772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.589299"
                                 y3="-3.152567"
                                 z3="-1.327343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.845474"
                                 y3="-2.996484"
                                 z3="-0.69226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.016732"
                                 y3="-1.228955"
                                 z3="0.650774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.36662"
                                 y3="0.424065"
                                 z3="1.251316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.284477"
                                 y3="1.217564"
                                 z3="-1.207017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.69221"
                                 y3="-0.431107"
                                 z3="-1.643064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.185649"
                                 y3="1.932174"
                                 z3="-0.455955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.789185"
                                 y3="2.51165"
                                 z3="1.176196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.906699"
                                 y3="-2.536862"
                                 z3="0.689718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.555096"
                                 y3="-1.40442"
                                 z3="1.931962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.792393"
                                 y3="1.061065"
                                 z3="1.259704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.314932"
                                 y3="1.532073"
                                 z3="-0.40322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.964749"
                                 y3="0.218112"
                                 z3="2.10004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.449561"
                                 y3="0.583483"
                                 z3="1.195763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.912721"
                                 y3="-2.207832"
                                 z3="-0.731285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.449582"
                                 y3="-2.663538"
                                 z3="0.937513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.843176"
                                 y3="1.289948"
                                 z3="-0.126616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.158239"
                                 y3="0.172021"
                                 z3="-1.375661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.633207"
                                 y3="-2.253266"
                                 z3="-1.685746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.075482"
                                 y3="-1.715064"
                                 z3="0.567752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.581169"
                                 y3="4.385077"
                                 z3="0.71469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.291121"
                                 y3="4.275001"
                                 z3="0.176236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.846874"
                                 y3="3.812457"
                                 z3="1.83886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.383092"
                                 y3="-4.047652"
                                 z3="-1.924263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.615895"
                                 y3="-3.768482"
                                 z3="-0.796978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 23 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.2221999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H23N3O2/c1-14-16-7-6-15-4-2-3-5-17(15)18(16)20-22(19(14)23)9-8-21-10-12-24-13-11-21/h2-5H,6-13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,23,21,20,13,8,6,9,10,11,17,18,16,15,7,14,12,19,5,3,4,2,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1/rA:47OO1NNN2CC3CCCCC3CC3C3C3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;;s7;s4s6;s3;s3;s5s7;s8;s12;s13s14;s7;s1s10;s1s11;s2s4s16;s14;s15;s16;s20;s21s23;s6;s6;s9;s9;s8;s8;s10;s10;s11;s11;s13;s13;s17;s17;s18;s18;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 6.671354 0.000000 2.903708 4.363217 0.000000 6.633799 2.343766 3.791950 0.000000 7.452142 3.628668 4.548616 1.371705 0.000000 4.315608 3.420742 1.478474 2.500369 3.225390 0.000000 9.239101 3.669578 6.417179 2.759802 2.456398 4.992383 0.000000 10.723508 4.994948 7.907348 4.274683 3.803608 6.463621 1.519303 0.000000 5.294905 2.782149 2.486887 1.479462 2.406787 1.548834 4.238310 5.751528 0.000000 2.484650 5.662747 1.485539 4.949668 5.472931 2.481219 7.404998 8.835366 3.775343 0.000000 2.483731 4.196427 1.487709 4.428472 5.472188 2.471512 6.996241 8.488167 3.196832 2.438501 0.000000 8.690975 4.108120 5.794533 2.323918 1.348291 4.395169 1.452897 2.542687 3.646458 6.675116 6.639296 0.000000 11.223637 6.123226 8.394038 5.012213 4.206317 6.926773 2.536523 1.547240 6.418342 9.116675 9.167708 2.889426 0.000000 9.697682 5.590167 6.815528 3.672647 2.415816 5.466170 2.549040 2.910291 4.819077 7.518621 7.829839 1.483494 2.541763 0.000000 10.916073 6.443570 8.049088 4.821819 3.696027 6.643657 2.937678 2.537147 6.085772 8.702410 9.011267 2.509227 1.521308 1.426416 0.000000 8.584694 2.441280 5.906997 2.440160 2.861842 4.568509 1.391965 2.558621 3.808783 7.026163 6.211916 2.456528 3.785730 3.814496 4.322475 0.000000 1.472312 6.758616 2.471266 6.213154 6.792923 3.817672 8.796780 10.258821 4.883902 1.538309 2.867949 8.054493 10.592468 8.892379 10.129967 8.351972 0.000000 1.473710 5.604194 2.474945 5.812978 6.793613 3.812553 8.460307 9.965297 4.459559 2.871525 1.536601 8.026055 10.635905 9.154714 10.393747 7.688583 2.407888 0.000000 7.183180 1.276099 4.546621 1.428726 2.497472 3.315267 2.476416 3.898880 2.500866 5.767070 4.784151 2.836055 4.950223 4.319312 5.180496 1.470081 7.011041 6.238605 0.000000 9.652959 6.404574 6.845718 4.214389 2.849882 5.663271 3.834144 4.298267 5.028672 7.429899 8.021572 2.529674 3.846836 1.419903 2.460721 4.973401 8.696709 9.202583 5.184821 0.000000 11.954315 7.828550 9.118592 6.085285 4.854148 7.764533 4.344070 3.794886 7.251000 9.656029 10.183801 3.802641 2.563199 2.450195 1.413918 5.732399 11.056775 11.515508 6.558937 2.819450 0.000000 9.430742 2.896067 6.958103 3.811221 4.372118 5.712267 2.562895 3.061075 5.033365 8.103394 6.999876 3.878719 4.445822 5.111590 5.340714 1.511730 9.383522 8.460969 2.533335 6.361021 6.718719 0.000000 10.815514 7.795631 8.079251 5.619317 4.251337 6.946420 4.993466 5.139387 6.394170 8.529637 9.321085 3.820026 4.361822 2.455866 2.841286 6.236131 9.764145 10.455622 6.562243 1.408343 2.446380 7.551254 0.000000 11.916784 8.425756 9.140199 6.425253 5.084346 7.903517 5.201326 4.938443 7.390727 9.586870 10.329851 4.319778 3.861602 2.836375 2.458971 6.557640 10.899773 11.551708 7.155627 2.445337 1.412499 7.707740 1.416216 0.000000 4.805818 4.221724 2.114645 2.803756 3.047196 1.105757 4.996808 6.384029 2.169671 2.540720 3.387346 4.174536 6.601213 5.005152 6.169387 4.865030 4.000176 4.578824 3.832314 5.064962 7.170338 6.134390 6.248265 7.212335 0.000000 4.626363 2.959363 2.163002 2.664320 3.546249 1.116244 4.796013 6.214334 2.184538 3.002258 2.625763 4.487900 6.734631 5.672091 6.691167 4.197859 4.362135 4.115198 3.017029 6.113536 7.894253 5.152900 7.410449 8.215348 1.793195 0.000000 5.166132 2.391980 2.695241 2.089004 3.261770 2.186598 4.710619 6.214100 1.101086 4.154430 2.884566 4.376485 7.080310 5.652688 6.876825 4.004256 5.045005 4.079804 2.575768 5.939641 8.097386 4.996331 7.322142 8.298155 3.083590 2.584529 0.000000 5.519283 3.771280 2.806307 2.098480 2.492623 2.186062 4.684601 6.142544 1.100147 3.945538 3.751003 3.817861 6.694204 4.746629 6.119886 4.504945 4.914516 4.764561 3.349754 4.652233 7.149557 5.827219 5.949820 7.087066 2.450218 3.092504 1.805279 0.000000 11.318839 5.448414 8.478233 4.719373 4.220605 7.081953 2.148407 1.110280 6.168642 9.492730 9.045486 2.997903 2.177775 3.201838 2.842595 3.089018 10.859990 10.476790 4.378750 4.440227 3.916156 3.489710 5.193221 4.978241 7.048909 6.936959 6.552655 6.445429 0.000000 11.072923 5.069209 8.350938 4.829556 4.599483 6.915300 2.167672 1.103778 6.295186 9.288419 8.784650 3.443584 2.190948 3.957403 3.491418 2.701864 10.719745 10.291613 4.154557 5.364487 4.675921 2.646192 6.196048 5.911549 6.926533 6.500584 6.651596 6.830354 1.776765 0.000000 3.432333 6.093470 2.122112 4.956364 5.199441 2.690893 7.289282 8.666915 3.892164 1.106462 3.395834 6.384954 8.787120 7.036259 8.224293 7.119576 2.172418 3.861165 5.968324 6.793299 9.059103 8.327798 7.787016 8.872522 2.298720 3.384424 4.508317 3.844481 9.315092 9.216874 0.000000 2.768350 5.758731 2.166207 5.283487 5.843086 2.817545 7.525058 8.899388 4.303255 1.119102 2.745938 6.924792 9.141264 7.797690 8.865903 7.097603 2.176026 3.307746 5.918409 7.852410 9.846205 8.065138 8.944845 9.888980 2.848776 2.931904 4.678002 4.682335 9.655860 9.248449 1.801670 0.000000 2.769461 4.224284 2.157705 4.760050 5.831327 2.795835 7.089938 8.525047 3.766598 2.735029 1.118703 6.877294 9.183769 8.103125 9.174253 6.235696 3.301356 2.178423 4.898202 8.433235 10.380576 6.881077 9.731406 10.637779 3.649559 2.508030 3.521200 4.501530 9.181915 8.703715 3.748922 2.566487 0.000000 3.432572 3.469870 2.131346 4.015638 5.203775 2.678895 6.552686 8.042934 2.864164 3.399584 1.104957 6.323625 8.879214 7.606958 8.785297 5.655509 3.862071 2.172593 4.199492 7.881515 10.015227 6.356234 9.234540 10.222740 3.743782 2.785873 2.206298 3.502850 8.510155 8.314496 4.232895 3.759487 1.793079 0.000000 10.914301 6.098174 8.172289 5.087637 4.371598 6.699792 2.846923 2.175435 6.435079 8.773878 8.937580 3.195061 1.109933 3.011105 2.159930 3.913731 10.288330 10.426157 4.992190 4.282127 3.103921 4.532059 4.821763 4.348131 6.322380 6.391321 7.140613 6.814213 3.085436 2.478836 8.458048 8.674596 8.837662 8.749053 0.000000 12.325060 7.070726 9.497349 6.071832 5.268977 8.029518 3.488096 2.187040 7.493732 10.217289 10.252893 3.934492 1.105102 3.433892 2.169678 4.668910 11.695744 11.726438 5.932309 4.613962 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1.102476 6.720816 10.114587 12.351717 8.763503 11.402378 12.462664 5.499434 4.763193 4.685535 5.638625 11.052416 10.781325 4.892216 4.090559 2.485957 2.554829 11.086842 12.383827 3.669583 4.113069 0.000000 2.123343 5.874504 2.750396 5.872291 6.785553 4.089212 8.601293 10.120058 4.436259 3.288423 2.177027 8.071207 10.809446 9.144668 10.453357 7.895085 2.685183 1.111406 6.428995 9.070061 11.531817 8.747131 10.299015 11.471188 4.818844 4.619622 4.015922 4.514497 10.532807 10.532667 4.083292 3.999450 3.098561 2.488607 10.703154 11.896325 2.477741 3.670974 1.810804 0.000000 8.830990 6.097808 6.075800 3.796288 2.511610 5.025671 4.147772 4.917286 4.339582 6.678543 7.289989 2.728798 4.707819 2.167519 3.443497 5.064869 7.855090 8.376643 4.969216 1.094038 3.913341 6.531505 2.182542 3.443551 4.453155 5.638533 5.255862 3.792161 5.054231 5.961827 6.034386 7.218272 7.806971 7.166172 5.086843 5.560108 7.606188 8.507719 9.318493 8.166076 0.000000 12.905041 8.570685 10.077446 6.986898 5.819045 8.692233 4.978210 4.135887 8.214821 10.598472 11.104576 4.678395 2.767749 3.442115 2.171363 6.348923 12.028319 12.471451 7.320173 3.916287 1.096837 7.158651 3.440771 2.177748 8.107227 8.735687 9.035432 8.177609 4.233413 4.843807 10.016694 10.722255 11.238167 10.929199 3.246578 2.463634 12.068444 12.566366 13.281716 12.530039 5.010162 0.000000 8.948771 2.383887 6.678419 3.961666 4.815840 5.586429 3.440896 4.134788 4.939753 7.885096 6.496337 4.596888 5.508006 5.945709 6.323463 2.144224 9.063898 7.901065 2.544429 7.105538 7.719753 1.101437 8.368681 8.640095 6.186318 4.966593 4.683804 5.824336 4.514357 3.743539 8.249535 7.834618 6.342024 5.775912 5.543591 6.195546 9.366317 9.958116 8.087553 8.218213 7.136979 8.211016 0.000000 10.349866 3.721130 7.837986 4.483348 4.898466 6.600669 2.877760 2.981942 5.748828 9.036065 7.893495 4.247436 4.487583 5.324888 5.423231 2.177303 10.291819 9.317751 3.312725 6.579173 6.729846 1.105374 7.688614 7.755869 7.005449 6.138408 5.674276 6.428393 3.078594 2.520619 9.223780 9.066923 7.853627 7.176305 4.791701 4.964120 10.495415 11.185828 9.614450 9.520216 6.820418 7.096165 1.796103 0.000000 9.833100 3.591583 7.418618 4.457080 4.909763 6.131836 2.942907 3.134905 5.688898 8.433381 7.474062 4.294892 4.308528 5.403277 5.418217 2.176690 9.775083 8.970454 3.244535 6.735662 6.756810 1.107061 7.846811 7.858743 6.461798 5.438744 5.751426 6.531213 3.777765 2.429773 8.645113 8.258916 7.210093 6.942257 4.180063 4.880492 10.151888 10.563244 9.259758 9.363106 7.018653 7.074626 1.787082 1.782027 0.000000 10.974875 8.514787 8.353146 6.252682 4.907694 7.358834 5.960709 6.198726 6.832153 8.713439 9.663543 4.701212 5.457201 3.447244 3.936735 7.140553 9.841200 10.683096 7.323024 2.173693 3.440208 8.503859 1.095451 2.182051 6.613166 7.946052 7.769059 6.238362 6.209537 7.266512 7.890275 9.212599 10.152595 9.628420 5.893223 5.954181 9.550931 10.333780 11.674676 10.447182 2.517699 4.347421 9.269615 8.652806 8.848863 0.000000 12.843102 9.521353 10.111638 7.506124 6.156545 8.911408 6.268035 5.900538 8.431383 10.486777 11.340770 5.415408 4.739963 3.932023 3.448990 7.634615 11.771302 12.529878 8.251292 3.439149 2.178559 8.748999 2.183513 1.095671 8.173260 9.246270 9.351185 8.078511 5.887222 6.831570 9.716324 10.792820 11.657055 11.263758 5.197300 4.789393 11.633956 12.239489 13.463489 12.429508 4.352883 2.508034 9.701244 8.757790 8.867006 2.516767 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H23N3O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-6.608115"
                                 y3="-0.836177"
                                 z3="0.407996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.067461"
                                 y3="2.790104"
                                 z3="-0.403306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.732597"
                                 y3="-0.633496"
                                 z3="0.058949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.2170"
                                 y3="0.616557"
                                 z3="-0.616952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.765555"
                                 y3="-0.338174"
                                 z3="-0.548768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.326684"
                                 y3="-0.295642"
                                 z3="0.367412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.330219"
                                 y3="1.46904"
                                 z3="0.016648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.781085"
                                 y3="1.81841"
                                 z3="0.30162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.570387"
                                 y3="0.10376"
                                 z3="-0.923858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.325806"
                                 y3="-1.626361"
                                 z3="0.991228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.60727"
                                 y3="0.565955"
                                 z3="-0.03873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.010834"
                                 y3="0.07471"
                                 z3="-0.237806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.486938"
                                 y3="0.704915"
                                 z3="1.111466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.070701"
                                 y3="-0.961859"
                                 z3="-0.183408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.306384"
                                 y3="-0.658613"
                                 z3="0.461413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.320086"
                                 y3="2.424518"
                                 z3="-0.048602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.732184"
                                 y3="-2.015645"
                                 z3="0.504449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.010296"
                                 y3="0.151101"
                                 z3="-0.508364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.0576"
                                 y3="2.011598"
                                 z3="-0.35293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.87058"
                                 y3="-2.248843"
                                 z3="-0.748869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.318363"
                                 y3="-1.644709"
                                 z3="0.513145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.542421"
                                 y3="3.902485"
                                 z3="0.178354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.883796"
                                 y3="-3.22478"
                                 z3="-0.682751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.115473"
                                 y3="-2.92316"
                                 z3="-0.052145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.831167"
                                 y3="-1.182643"
                                 z3="0.803751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.245554"
                                 y3="0.535205"
                                 z3="1.108434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.112371"
                                 y3="0.907744"
                                 z3="-1.445635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.460859"
                                 y3="-0.770262"
                                 z3="-1.582959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.309537"
                                 y3="1.950933"
                                 z3="-0.665798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.848142"
                                 y3="2.78237"
                                 z3="0.835108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.68365"
                                 y3="-2.527082"
                                 z3="1.015661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.400754"
                                 y3="-1.224452"
                                 z3="2.032977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.68756"
                                 y3="1.084315"
                                 z3="0.949376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.174069"
                                 y3="1.285437"
                                 z3="-0.756793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.060866"
                                 y3="0.683153"
                                 z3="2.136132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.561135"
                                 y3="0.94053"
                                 z3="1.220256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.654753"
                                 y3="-2.507143"
                                 z3="-0.489659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.228202"
                                 y3="-2.69416"
                                 z3="1.218251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.701587"
                                 y3="1.009916"
                                 z3="-0.506007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.948181"
                                 y3="-0.278347"
                                 z3="-1.531565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.914621"
                                 y3="-2.463218"
                                 z3="-1.235804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.270426"
                                 y3="-1.408866"
                                 z3="1.004068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.603603"
                                 y3="4.44521"
                                 z3="-0.014604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.331337"
                                 y3="4.302855"
                                 z3="-0.484343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.850802"
                                 y3="4.111118"
                                 z3="1.220927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.720983"
                                 y3="-4.213548"
                                 z3="-1.125292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.91024"
                                 y3="-3.675976"
                                 z3="-0.006235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 23 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.2221999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H23N3O2/c1-14-16-7-6-15-4-2-3-5-17(15)18(16)20-22(19(14)23)9-8-21-10-12-24-13-11-21/h2-5H,6-13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,23,21,20,13,8,6,9,10,11,17,18,16,15,7,14,12,19,5,3,4,2,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1/rA:47OO1NNN2CC3CCCCC3CC3C3C3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;;s7;s4s6;s3;s3;s5s7;s8;s12;s13s14;s7;s1s10;s1s11;s2s4s16;s14;s15;s16;s20;s21s23;s6;s6;s9;s9;s8;s8;s10;s10;s11;s11;s13;s13;s17;s17;s18;s18;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4236322 0.1074589 0.0890997</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <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="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 18145 NPrTT= 92379 LenC2= 14879 LenP2D= 45989.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 286 RedAO= T EigKep= 4.91D-04 NBF= 286</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</array>
                     </list>
                  </module>
                  <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= 270 270 271 271 271 MxSgAt= 47 MxSgA2= 47.</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">0</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">-1050.70463025078</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.06039670654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.644233544241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.67316945679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.612772750246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.02936162726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.356192170470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.05785941556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028497788299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.12310905201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065249636450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.12629236668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003183314676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.12682648093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000534114249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.12694313243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000116651501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.12696338023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020247796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.12688108638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000082293850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.12685259454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000028491839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.12688298377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030389230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.12688428992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001306143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.12688446192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000172000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.12688452520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.12688452718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.12688452731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.12688452737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</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">-1051.12688453</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.045945582541e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.405381423835e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.329386082358e+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">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=854290109.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      267940 IEndB=      267940 NGot=   939524096 MDV=    97053796</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    97053796 LenY=    96971559</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41041 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523336 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=854036056.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 6.81D+02 1.24D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 2.56D+02 2.86D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 6.16D-01 5.00D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 2.62D-04 9.72D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 3.46D-08 1.91D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 4.04D-12 1.26D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 1.47D-15 3.17D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 662 with 144 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 244.20 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">322.107 -35.573 265.048 22.015 11.032 145.442</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">561.358 -90.360 508.583 61.448 37.019 258.731</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5322.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Nov  9 16:41:46 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="87">-18.75320 -18.73169 -14.08372 -14.04791 -13.99329 -10.00085 -9.95569 -9.94003 -9.93632 -9.93501 -9.93350 -9.93166 -9.92357 -9.92336 -9.92291 -9.92032 -9.91966 -9.91601 -9.91589 -9.91277 -9.91081 -9.91020 -9.90779 -9.89678 -0.97298 -0.92645 -0.92218 -0.83957 -0.81287 -0.77786 -0.76432 -0.72794 -0.69838 -0.69378 -0.67805 -0.67255 -0.65546 -0.63087 -0.59528 -0.58727 -0.58227 -0.56780 -0.55282 -0.53706 -0.51486 -0.49995 -0.48906 -0.47038 -0.45483 -0.43707 -0.43288 -0.42572 -0.42070 -0.41559 -0.41148 -0.40804 -0.40355 -0.39623 -0.38545 -0.37996 -0.37634 -0.37043 -0.36340 -0.36003 -0.35713 -0.35196 -0.34928 -0.34526 -0.33993 -0.33807 -0.32834 -0.32337 -0.32036 -0.31029 -0.30803 -0.30222 -0.30066 -0.29407 -0.26574 -0.25502 -0.25127 -0.23399 -0.22503 -0.20181 -0.19883 -0.19298 -0.16796</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="199">-0.09388 -0.06585 -0.04099 -0.00827 0.05332 0.05655 0.07594 0.08028 0.08647 0.09271 0.09630 0.10022 0.10313 0.10810 0.11102 0.11253 0.12347 0.12526 0.12777 0.13014 0.13473 0.13837 0.13924 0.14329 0.15088 0.15140 0.15324 0.15968 0.16048 0.16176 0.16976 0.17274 0.17837 0.18058 0.18788 0.19057 0.19348 0.20281 0.20658 0.21083 0.21653 0.21835 0.21944 0.22158 0.23003 0.23489 0.24207 0.24338 0.24677 0.25191 0.25671 0.26360 0.26681 0.27386 0.28515 0.29310 0.29555 0.30143 0.30483 0.30800 0.31377 0.32554 0.32693 0.33101 0.33544 0.33679 0.34229 0.34413 0.35324 0.35541 0.36267 0.36378 0.36751 0.36987 0.37617 0.38039 0.38241 0.38976 0.39391 0.39993 0.41019 0.41317 0.41839 0.42204 0.42474 0.43020 0.43499 0.45420 0.45896 0.46451 0.46572 0.47845 0.48192 0.49091 0.50069 0.50825 0.52096 0.53019 0.53068 0.54241 0.54907 0.55349 0.56714 0.58848 0.59750 0.60914 0.61404 0.63449 0.65506 0.66596 0.67417 0.68621 0.70039 0.71927 0.74224 0.74851 0.76287 0.77050 0.78278 0.79710 0.82568 0.83739 0.85248 0.87236 0.87719 0.88791 0.89329 0.90574 0.91118 0.91762 0.92900 0.94393 0.94507 0.95239 0.96059 0.96860 0.97643 0.99307 0.99784 1.00086 1.02073 1.06081 1.06716 1.07744 1.08437 1.09123 1.09561 1.10451 1.12248 1.13234 1.13870 1.14319 1.14459 1.15320 1.16011 1.19120 1.19617 1.21405 1.22116 1.22373 1.23683 1.24283 1.26772 1.27711 1.31330 1.34046 1.34805 1.41059 1.46739 1.47112 1.49005 1.55020 1.57029 1.71031 1.73927 22.28568 22.45520 22.46640 22.53685 22.54270 22.55500 22.57778 22.59212 22.60087 22.60694 22.62881 22.64926 22.65695 22.66182 22.66966 22.69975 22.71724 22.78368 22.79172 31.45012 31.53362 31.56374 41.52821 41.57995</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <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="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">-0.247851 -0.288115 -0.096609 -0.194270 -0.024811 -0.344940 0.333312 -0.579395 -0.378641 -0.350214 -0.338946 -0.152382 -0.601464 0.203689 0.365447 0.090945 -0.313025 -0.319441 0.115657 -0.377325 -0.428664 -0.826682 -0.246069 -0.234839 0.222303 0.220497 0.251025 0.244593 0.242284 0.240273 0.211516 0.191960 0.198842 0.221028 0.231580 0.231833 0.191136 0.212607 0.215177 0.191947 0.271800 0.236581 0.284619 0.231682 0.231949 0.230726 0.228677</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O N N N C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.247851 -0.288115 -0.096609 -0.194270 -0.024811 0.097860 0.333312 -0.096838 0.116977 0.053262 0.080924 -0.152382 -0.138051 0.203689 0.365447 0.090945 0.090718 0.087682 0.115657 -0.105525 -0.192083 -0.078433 -0.015343 -0.006162</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.99179367e+00 -3.02025992e-01 2.89070066e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.22106748e+02 -3.55732343e+01 2.65048176e+02 2.20151602e+01 1.10318440e+01 1.45442498e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-14.6955 -4.2738 -0.0008 -0.0006 -0.0001 1.3057 9.9789 11.5002 28.4641</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="135">-10.7949 10.4634 28.4322 54.0771 69.9817 87.1396 93.5325 97.4151 122.3348 149.9844 174.1265 200.1960 220.7248 238.9717 260.5064 282.1068 299.2621 312.4472 335.5192 342.7642 358.5434 380.7852 401.6667 405.4704 428.0990 457.7197 468.9700 470.2538 477.5063 506.6990 527.1200 554.1390 571.2190 609.9984 628.6499 637.8987 674.9869 703.4198 744.2287 750.7570 756.8702 769.1282 784.1965 788.0470 806.1853 829.4992 840.2182 883.2973 884.6319 896.3515 948.3462 960.6321 967.6839 989.4454 995.2230 998.2697 1022.1284 1026.6743 1034.6266 1038.1983 1044.1966 1045.3310 1053.6702 1076.7784 1086.6912 1101.3442 1113.2005 1119.1495 1136.9933 1162.5897 1166.4550 1173.5984 1189.7821 1194.8836 1209.4770 1219.5782 1242.4473 1261.7648 1271.6081 1283.2957 1287.7378 1294.4721 1295.9191 1309.9793 1313.5663 1326.4520 1334.1361 1349.7796 1357.7813 1366.3258 1370.7129 1371.8305 1384.4823 1389.8667 1391.5682 1432.8485 1443.0520 1444.4991 1448.9721 1450.4954 1452.1515 1456.2553 1461.2006 1461.4691 1479.8643 1481.9957 1484.8507 1495.0606 1557.7746 1585.4665 1605.7999 1618.4710 2868.0871 2877.2200 2899.0978 2953.8103 2958.2233 2962.7749 2971.0148 2978.5758 3028.4880 3036.5260 3044.7427 3044.9074 3052.9735 3054.6548 3059.7645 3079.8050 3084.2908 3106.2016 3119.4092 3129.0437 3135.6013 3153.4876 3169.0768</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="135">3.3016 4.8761 4.4297 4.2236 4.4341 3.6573 4.1950 1.0971 4.7075 3.2018 3.6839 2.9675 3.7981 1.8706 3.2966 2.8057 3.2955 2.5417 3.7462 3.7757 4.2031 3.0884 2.6055 4.0707 3.7947 3.9425 3.5860 3.1535 4.3106 4.8267 4.4420 4.4193 3.8764 2.3812 3.2909 5.6617 5.5103 4.1011 3.4830 2.4947 3.7087 2.1092 2.1339 2.0702 3.6051 2.5967 1.6078 2.4680 1.3669 2.3745 3.6486 1.5651 3.1209 2.0196 1.3357 2.7034 1.9045 2.2130 2.1571 2.2090 3.7740 1.9507 1.9581 2.6223 3.2997 2.2473 2.0130 2.5008 2.5946 1.4404 1.8418 1.0669 1.2175 1.7216 1.9048 1.6587 1.4534 2.4350 1.2940 2.4874 1.4294 1.6635 1.6335 1.4564 1.5230 1.3256 1.2384 1.3154 1.7628 1.4153 1.3600 2.9354 5.4381 1.4323 1.2601 1.4357 1.0831 1.8186 1.1021 1.1534 1.1001 1.2535 1.1218 1.1024 1.1179 2.1197 1.0854 3.5301 8.7270 7.0694 7.9998 7.5221 1.0700 1.0699 1.0689 1.0664 1.0666 1.0690 1.0633 1.0387 1.0905 1.0906 1.0952 1.0891 1.0957 1.0589 1.0946 1.0965 1.0976 1.0978 1.0871 1.1069 1.0893 1.0946 1.0987</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="135">0.0002 0.0003 0.0021 0.0073 0.0128 0.0164 0.0216 0.0061 0.0415 0.0424 0.0658 0.0701 0.1090 0.0629 0.1318 0.1316 0.1739 0.1462 0.2485 0.2614 0.3183 0.2638 0.2477 0.3943 0.4097 0.4867 0.4647 0.4109 0.5791 0.7301 0.7272 0.7995 0.7452 0.5220 0.7663 1.3574 1.4792 1.1956 1.1366 0.8284 1.2517 0.7351 0.7732 0.7575 1.3805 1.0527 0.6688 1.1345 0.6302 1.1240 1.9334 0.8510 1.7219 1.1649 0.7794 1.5873 1.1723 1.3743 1.3605 1.4028 2.4245 1.2559 1.2808 1.7914 2.2958 1.6061 1.4697 1.8455 1.9762 1.1471 1.4765 0.8658 1.0154 1.4482 1.6417 1.4536 1.3219 2.2840 1.2328 2.4135 1.3966 1.6423 1.6163 1.4725 1.5483 1.3742 1.2987 1.4120 1.9147 1.5567 1.5055 3.2548 6.1415 1.6301 1.4377 1.7366 1.3289 2.2358 1.3633 1.4298 1.3669 1.5662 1.4112 1.3873 1.4425 2.7430 1.4099 4.6489 12.4775 10.4700 12.1538 11.6091 5.1856 5.2184 5.2932 5.4817 5.4993 5.5286 5.5300 5.4295 5.8927 5.9248 5.9822 5.9495 6.0171 5.8215 6.0379 6.1276 6.1518 6.2405 6.2325 6.3853 6.3103 6.4131 6.5014</array>
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   </module>
</module>
