<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000209646</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-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="-0.94696"
                        y3="2.51049"
                        z3="1.44235"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.15658"
                        y3="0.27988"
                        z3="-0.39525"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.78933"
                        y3="0.88106"
                        z3="-0.41161"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.75246"
                        y3="2.37847"
                        z3="0.02716"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.2348"
                        y3="0.06687"
                        z3="0.42917"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.77404"
                        y3="3.22263"
                        z3="-0.74796"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.09673"
                        y3="1.11047"
                        z3="-1.20437"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.16691"
                        y3="2.58707"
                        z3="-0.77566"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.70847"
                        y3="-0.04341"
                        z3="0.96004"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.64093"
                        y3="0.54772"
                        z3="0.11559"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.16669"
                        y3="-1.43799"
                        z3="0.25976"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.47474"
                        y3="-1.36491"
                        z3="0.86776"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.29414"
                        y3="0.1597"
                        z3="-1.06329"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.62055"
                        y3="-2.24153"
                        z3="1.32092"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.29489"
                        y3="1.39999"
                        z3="1.01928"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.30187"
                        y3="-2.05161"
                        z3="-0.91019"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.58741"
                        y3="0.61606"
                        z3="-1.33197"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.60191"
                        y3="-3.63323"
                        z3="1.21091"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.58782"
                        y3="1.85344"
                        z3="0.74677"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.32155"
                        y3="-3.44595"
                        z3="-1.01493"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.23721"
                        y3="1.46298"
                        z3="-0.42882"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.13035"
                        y3="-4.24028"
                        z3="0.04218"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.46405"
                        y3="0.84679"
                        z3="-1.48896"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.2774"
                        y3="2.79396"
                        z3="-0.09386"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.0072"
                        y3="0.29956"
                        z3="1.51055"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.40909"
                        y3="3.37737"
                        z3="-1.78202"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.82753"
                        y3="4.2319"
                        z3="-0.29298"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.10515"
                        y3="0.64667"
                        z3="-1.15767"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.77161"
                        y3="1.03725"
                        z3="-2.26599"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.64444"
                        y3="2.67254"
                        z3="0.21878"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.82338"
                        y3="3.14769"
                        z3="-1.46748"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.88177"
                        y3="-0.15355"
                        z3="1.69775"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.3728"
                        y3="0.7553"
                        z3="1.35416"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.8770"
                        y3="2.3332"
                        z3="1.68453"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.33996"
                        y3="-1.29259"
                        z3="0.20114"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.82652"
                        y3="-2.15721"
                        z3="0.46225"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.8264"
                        y3="-1.68837"
                        z3="1.85166"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.79855"
                        y3="-0.51016"
                        z3="-1.76506"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.99695"
                        y3="-1.77894"
                        z3="2.23138"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.78851"
                        y3="1.71691"
                        z3="1.93184"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.67863"
                        y3="-1.44581"
                        z3="-1.73376"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.09077"
                        y3="0.30731"
                        z3="-2.24646"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.95696"
                        y3="-4.2466"
                        z3="2.03678"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.09013"
                        y3="2.51262"
                        z3="1.4527"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.6924"
                        y3="-3.91259"
                        z3="-1.9255"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.24452"
                        y3="1.81521"
                        z3="-0.63861"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.11607"
                        y3="-5.32397"
                        z3="-0.04262"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
               </bondArray>
               <formula concise="C 20 H 25 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.22009999999983</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/C20H25NO/c1-2-21-15-9-14-18(22)20(21)19(16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13,18-20,22H,2,9,14-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,21,22,17,19,18,20,8,13,15,14,16,6,7,10,11,4,5,3,2,1/E:(3,4)(5,6,7,8)(10,11,12,13)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:47ONCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s2;s6s7;s2;s5;s5;s9;s10;s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/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-1691.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=000209646.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000209646</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 14 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">15.9949146 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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">0 2 0 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 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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">4 34 3 7 9 4 5 23 6 24 10 11 25 8 26 27 8 28 29 30 31 12 32 33 13 15 14 16 35 36 37 17 38 18 39 19 40 20 41 21 42 22 43 21 44 22 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.4346 0.9773 1.4937 1.4928 1.4986 1.5608 1.5552 1.1259 1.5353 1.1171 1.5188 1.5159 1.1293 1.5313 1.1074 1.1084 1.5392 1.111 1.1127 1.1065 1.1063 1.5304 1.1135 1.1111 1.4025 1.4038 1.4063 1.4017 1.0946 1.1011 1.0938 1.3975 1.0894 1.3962 1.0884 1.397 1.0907 1.3984 1.0896 1.3983 1.0886 1.3989 1.0883 1.3986 1.0887 1.3974 1.0883 1.0875 1.0871</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">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="88">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">4 3 3 7 2 2 2 4 4 5 1 1 1 3 3 6 3 3 3 10 10 11 4 4 4 8 8 26 2 2 2 8 8 28 6 6 6 7 7 30 2 2 2 12 12 32 5 5 13 5 5 14 9 9 9 35 35 36 10 10 17 11 11 18 10 10 19 11 11 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">34 7 9 9 4 5 23 5 23 23 3 6 24 6 24 24 10 11 25 11 25 25 8 26 27 26 27 27 8 28 29 28 29 29 7 30 31 30 31 31 12 32 33 32 33 33 13 15 15 14 16 16 35 36 37 36 37 37 17 38 38 18 39 39 19 40 40 20 41 41 21 42 42 22 43 43 21 44 44 22 45 45 19 46 46 20 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">110.9038 110.2797 115.7106 112.2268 113.8715 112.715 105.2294 109.5557 106.9398 108.1271 111.2479 110.9303 101.3988 111.7071 110.3749 110.7471 109.4086 115.4489 106.087 109.4395 108.6063 107.608 112.7176 109.2061 108.9984 109.9293 109.9666 105.7814 114.3007 108.457 107.2476 110.3292 110.0108 106.1327 111.2072 110.136 109.9228 110.1278 109.818 105.474 108.4294 110.3088 112.6989 109.0445 110.0438 106.2608 121.1415 119.3789 119.4791 117.9298 122.8795 119.1793 112.0518 110.4134 111.2292 106.7736 108.2539 107.9246 120.1503 119.981 119.8631 120.3838 119.9982 119.616 120.1743 119.9159 119.907 120.2455 120.2025 119.5311 120.2426 119.7896 119.9674 120.1922 119.8457 119.9621 120.2032 119.8073 119.9895 120.3701 119.669 119.9609 119.7502 120.1324 120.1173 119.6286 120.1458 120.2255</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">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="135">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 D133 D134 D135</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="135">34 34 34 7 7 7 9 9 9 3 3 3 9 9 9 3 3 3 7 7 7 2 2 2 5 5 5 23 23 23 2 2 2 4 4 4 23 23 23 1 1 1 3 3 3 24 24 24 3 3 11 11 25 25 3 3 10 10 25 25 4 4 4 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 2 2 2 32 32 32 33 33 33 5 5 15 15 5 5 13 13 5 5 16 16 5 5 14 14 10 10 38 38 11 11 39 39 10 10 40 40 11 11 41 41 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="135">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">4 4 4 3 3 3 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="135">3 6 24 4 5 23 4 5 23 8 28 29 8 28 29 12 32 33 12 32 33 1 6 24 1 6 24 1 6 24 10 11 25 10 11 25 10 11 25 8 26 27 8 26 27 8 26 27 13 15 13 15 13 15 14 16 14 16 14 16 7 30 31 7 30 31 7 30 31 6 30 31 6 30 31 6 30 31 35 36 37 35 36 37 35 36 37 17 38 17 38 19 40 19 40 18 39 18 39 20 41 20 41 21 42 21 42 22 43 22 43 21 44 21 44 22 45 22 45 19 46 19 46 20 47 20 47 17 46 17 46 18 47 18 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="135">-72.8894 52.1115 169.7579 53.7825 179.3788 -63.0061 -74.9363 50.6599 168.275 -55.5204 -179.0634 66.7102 75.0675 -48.4755 -162.7019 -141.4042 -22.0595 96.5241 90.838 -149.8173 -31.2337 73.3267 -51.2378 -174.9196 -53.925 -178.4895 57.8288 -170.883 64.5525 -59.1293 167.3282 43.3798 -75.6918 -64.773 171.2786 52.207 51.4354 -72.513 168.4154 -76.2182 161.2916 46.1708 48.5235 -73.9667 170.9125 171.9949 49.5048 -65.616 -77.499 102.2177 49.9088 -130.3745 167.1218 -13.1615 -154.2086 27.0378 81.8593 -96.8944 -35.9801 145.2662 -49.6387 72.7332 -171.4717 72.4446 -165.1834 -49.3884 -171.4821 -49.1102 66.6849 53.9017 -68.475 175.7956 176.4312 54.0545 -61.6749 -66.8068 170.8165 55.0871 -63.4813 55.3995 175.1923 176.3827 -64.7365 55.0563 60.1982 179.079 -61.1281 179.9081 -0.9546 0.1917 179.329 -179.9309 -0.5356 -0.2095 179.1859 -178.9282 0.5552 -0.1271 179.3564 179.0091 -2.6624 0.2703 178.5988 -0.0787 179.7024 -179.217 0.5641 -0.0194 179.8844 -179.5048 0.3991 0.1142 -179.8792 -179.2812 0.7254 -0.2691 179.6643 -178.6088 1.3245 -0.0181 179.8589 -179.7988 0.0782 0.0237 -179.9931 -179.88 0.1032 0.0004 -179.8766 179.9937 0.1167 0.1202 -179.8631 -179.813 0.2038</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="135">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|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= 16653 NPrTT= 83973 LenC2= 15203 LenP2D= 48552.</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= 270 RedAO= T EigKep= 7.40D-04 NBF= 270</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270</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 10 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">0.00202 0.00377 0.00470 0.00504 0.00524 0.00573 0.00613 0.00882 0.00987 0.01431 0.01515 0.01689 0.02027 0.02061 0.02071 0.02078 0.02090 0.02104 0.02108 0.02110 0.02112 0.02116 0.02117 0.02118 0.02120 0.02124 0.02129 0.02152 0.02304 0.02664 0.03934 0.04161 0.04320 0.04390 0.04629 0.04849 0.04971 0.05050 0.05319 0.05439 0.05569 0.05679 0.05784 0.05933 0.06550 0.06609 0.07017 0.07406 0.07871 0.08264 0.09065 0.09361 0.09438 0.10640 0.12619 0.12891 0.14889 0.15665 0.15881 0.15995 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16003 0.16005 0.16013 0.16050 0.16566 0.16983 0.18041 0.18755 0.20790 0.21218 0.21961 0.21996 0.22004 0.22025 0.22378 0.23330 0.23643 0.24011 0.25081 0.25947 0.26453 0.27602 0.27739 0.28067 0.28495 0.29066 0.29988 0.30730 0.31016 0.31220 0.31632 0.31978 0.32261 0.32310 0.32500 0.32590 0.32790 0.32944 0.32969 0.32995 0.33348 0.33857 0.34361 0.34429 0.34723 0.34851 0.34886 0.34973 0.34984 0.34994 0.35011 0.35041 0.35114 0.35169 0.35964 0.40597 0.41544 0.41640 0.41741 0.41986 0.45099 0.45225 0.45556 0.45739 0.45901 0.45968 0.46118 0.49723 0.51865</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.45194482D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00147308 0.00000147 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000108 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="272">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 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 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 D133 D134 D135</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">0.000088 0.000011 0.009670 0.001473</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">-2.251098e-07</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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">4 34 3 7 9 4 5 23 6 24 10 11 25 8 26 27 8 28 29 30 31 12 32 33 13 15 14 16 35 36 37 17 38 18 39 19 40 20 41 21 42 22 43 21 44 22 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.4825 0.9907 1.4917 1.4834 1.4806 1.5637 1.5622 1.1144 1.5458 1.1024 1.5418 1.5339 1.1076 1.5478 1.1096 1.1057 1.553 1.1044 1.1105 1.1102 1.1069 1.5439 1.1019 1.123 1.4187 1.4182 1.4189 1.4179 1.1056 1.1032 1.1064 1.4124 1.0962 1.4123 1.0977 1.4133 1.0969 1.4136 1.0943 1.4148 1.0962 1.4143 1.0961 1.4138 1.0961 1.4139 1.0963 1.0959 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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="88">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">4 3 3 7 2 2 2 4 4 5 1 1 1 3 3 6 3 3 3 10 10 11 4 4 4 8 8 26 2 2 2 8 8 28 6 6 6 7 7 30 2 2 2 12 12 32 5 5 13 5 5 14 9 9 9 35 35 36 10 10 17 11 11 18 10 10 19 11 11 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">34 7 9 9 4 5 23 5 23 23 3 6 24 6 24 24 10 11 25 11 25 25 8 26 27 26 27 27 8 28 29 28 29 29 7 30 31 30 31 31 12 32 33 32 33 33 13 15 15 14 16 16 35 36 37 36 37 37 17 38 38 18 39 39 19 40 40 20 41 41 21 42 42 22 43 43 21 44 44 22 45 45 19 46 46 20 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">108.3553 111.1802 120.0016 115.0572 112.1878 113.8987 105.5983 111.184 105.735 107.6297 110.8918 111.8248 103.3676 110.7896 110.0187 109.7059 109.761 114.7527 106.7807 110.792 106.0903 108.2134 112.3529 108.0689 108.9837 108.9555 111.1832 107.1127 112.7438 108.9941 108.3052 110.8251 108.8118 106.9654 109.8122 110.5602 110.1939 109.7433 110.3211 106.1543 112.2671 108.5045 112.9777 108.189 108.2753 106.3613 121.3835 120.0361 118.5766 118.5393 123.1499 118.2494 112.0208 109.6203 110.4286 108.2082 107.64 108.8348 120.7271 119.5522 119.7018 121.24 119.1268 119.6299 120.8435 119.1036 120.0453 120.769 119.7272 119.4697 120.2692 119.7821 119.946 119.9771 119.9147 120.1081 120.1484 119.7889 120.0626 120.4196 119.6743 119.9049 119.4344 120.2612 120.3038 119.3441 120.3273 120.3282</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-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="134">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 D133 D134</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="134">34 34 34 7 7 7 9 9 9 3 3 3 9 9 9 3 3 3 7 7 7 2 2 2 5 5 5 23 23 23 2 2 2 4 4 4 23 23 23 1 1 1 3 3 3 24 24 24 3 3 11 11 25 25 3 3 10 10 25 25 4 4 4 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 2 2 2 32 32 32 33 33 33 5 5 15 15 5 5 13 13 5 5 16 16 5 5 14 14 10 10 38 38 11 11 39 39 10 10 40 40 11 11 41 41 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="134">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="134">4 4 4 3 3 3 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="134">3 6 24 4 5 23 4 5 23 8 28 29 8 28 29 12 32 33 12 32 33 1 6 24 1 6 24 1 6 24 10 11 25 10 11 25 10 11 25 8 26 27 8 26 27 8 26 27 13 15 13 15 13 15 14 16 14 16 14 16 7 30 31 7 30 31 7 30 31 6 30 31 6 30 31 6 30 31 35 36 37 35 36 37 35 36 37 17 38 17 38 19 40 19 40 18 39 18 39 20 41 20 41 21 42 21 42 22 43 22 43 21 44 21 44 22 45 22 45 19 46 19 46 20 47 20 47 17 46 17 46 18 47 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="134">-68.464 55.7377 173.6752 56.9795 -175.6057 -57.7246 -81.4554 45.9594 163.8405 -58.6297 177.867 61.8322 82.0047 -41.4986 -157.5334 -147.5387 -28.0182 89.6637 75.534 -164.9455 -47.2636 71.5253 -53.264 -174.7434 -57.3251 177.8857 56.4063 -173.8541 61.3567 -60.1227 171.3934 45.8733 -74.029 -60.6749 173.8051 53.9028 54.6871 -70.833 169.2647 -73.1678 166.5935 50.5183 51.091 -69.1476 174.7771 172.7543 52.5156 -63.5597 -79.8753 99.4109 47.8811 -132.8327 165.1063 -15.6075 -154.8063 28.0952 80.2126 -96.8859 -35.7023 147.1993 -51.7948 69.4445 -173.5179 67.9292 -170.8314 -53.7939 -174.2457 -53.0063 64.0312 55.5659 -66.163 177.2129 178.0477 56.3188 -60.3053 -64.6051 173.666 57.0419 -61.2868 58.8467 178.7488 179.0086 -60.858 59.0442 64.1256 -175.741 -55.8388 179.0211 -2.5679 -0.2753 178.1357 -179.2727 -0.2782 0.0334 179.0279 -177.0984 2.2434 0.144 179.4858 176.8154 -5.3213 -0.291 177.5723 0.3082 179.7209 -178.1005 1.3122 0.1164 -179.9721 -179.2222 0.6894 0.1771 -179.9019 -178.808 1.1131 0.1798 179.7913 -177.689 1.9226 -0.0938 179.6112 -179.5055 0.1995 -0.2311 -179.9791 179.8575 0.1096 -0.1464 -179.8513 179.9327 0.2278 0.0853 179.8333 -179.5254</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="134">-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|-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="-0.946961"
                                 y3="2.510489"
                                 z3="1.442351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.156578"
                                 y3="0.279877"
                                 z3="-0.395245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.789331"
                                 y3="0.881061"
                                 z3="-0.411607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.752455"
                                 y3="2.378469"
                                 z3="0.027163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.2348"
                                 y3="0.066874"
                                 z3="0.429172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.774041"
                                 y3="3.222631"
                                 z3="-0.747958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.096732"
                                 y3="1.110472"
                                 z3="-1.204373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.166915"
                                 y3="2.587072"
                                 z3="-0.775664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.708469"
                                 y3="-0.043412"
                                 z3="0.960042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.640934"
                                 y3="0.54772"
                                 z3="0.115588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.166692"
                                 y3="-1.437985"
                                 z3="0.259755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.474742"
                                 y3="-1.364912"
                                 z3="0.867755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.294136"
                                 y3="0.159704"
                                 z3="-1.063288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.620546"
                                 y3="-2.241527"
                                 z3="1.320919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.294891"
                                 y3="1.399991"
                                 z3="1.019284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.301865"
                                 y3="-2.051612"
                                 z3="-0.910193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.587405"
                                 y3="0.616061"
                                 z3="-1.331972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.60191"
                                 y3="-3.633231"
                                 z3="1.210911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.58782"
                                 y3="1.853437"
                                 z3="0.746771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.32155"
                                 y3="-3.445945"
                                 z3="-1.014927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.237207"
                                 y3="1.462979"
                                 z3="-0.428821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.13035"
                                 y3="-4.240279"
                                 z3="0.042181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.46405"
                                 y3="0.846794"
                                 z3="-1.488959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.277401"
                                 y3="2.793961"
                                 z3="-0.093855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.007201"
                                 y3="0.299556"
                                 z3="1.51055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.409089"
                                 y3="3.377369"
                                 z3="-1.782019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.827528"
                                 y3="4.231896"
                                 z3="-0.292976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.105154"
                                 y3="0.646666"
                                 z3="-1.15767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.771611"
                                 y3="1.037251"
                                 z3="-2.265986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.644439"
                                 y3="2.672539"
                                 z3="0.218779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.82338"
                                 y3="3.147685"
                                 z3="-1.467477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.881766"
                                 y3="-0.153546"
                                 z3="1.697747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.372801"
                                 y3="0.755297"
                                 z3="1.354163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.876999"
                                 y3="2.333202"
                                 z3="1.684531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.339957"
                                 y3="-1.292594"
                                 z3="0.201136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.82652"
                                 y3="-2.157215"
                                 z3="0.462247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.826398"
                                 y3="-1.688372"
                                 z3="1.851658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.798552"
                                 y3="-0.51016"
                                 z3="-1.765058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.996952"
                                 y3="-1.778939"
                                 z3="2.231385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.788508"
                                 y3="1.716906"
                                 z3="1.931842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.678627"
                                 y3="-1.44581"
                                 z3="-1.733759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.090773"
                                 y3="0.30731"
                                 z3="-2.246461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.956957"
                                 y3="-4.246599"
                                 z3="2.036776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.09013"
                                 y3="2.512619"
                                 z3="1.452701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.6924"
                                 y3="-3.912588"
                                 z3="-1.925504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.244522"
                                 y3="1.81521"
                                 z3="-0.638614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.11607"
                                 y3="-5.323971"
                                 z3="-0.042622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 25 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.22009999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25NO/c1-2-21-15-9-14-18(22)20(21)19(16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13,18-20,22H,2,9,14-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,21,22,17,19,18,20,8,13,15,14,16,6,7,10,11,4,5,3,2,1/E:(3,4)(5,6,7,8)(10,11,12,13)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:47ONCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s2;s6s7;s2;s5;s5;s9;s10;s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/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"
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                            size="3">0.3187225 0.2885014 0.1799198</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:string"
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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">-1.8299 0.8669 -0.8004</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1773</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-125.0360 -130.8805 -125.8116</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.9757 -0.1389 -2.0920</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.2067 -3.6378 1.4311 -2.9757 -0.1389 -2.0920</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">39.9392 -57.6461 -6.0066 7.8279 34.7289 -5.4936 14.9257 -16.7284 -7.3930 0.1365</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4032.0262 -3569.0936 -859.4005 90.2569 -49.0351 -3.0519 70.1719 2.0108 95.0010 -1309.6166 -805.0292 -752.7904 56.6782 56.0436 -3.2955</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="-0.957262"
                                 y3="2.582453"
                                 z3="1.467049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.176589"
                                 y3="0.319983"
                                 z3="-0.282417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.791602"
                                 y3="0.868802"
                                 z3="-0.358348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.736551"
                                 y3="2.386423"
                                 z3="0.014241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.259567"
                                 y3="0.049017"
                                 z3="0.456256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.742986"
                                 y3="3.196573"
                                 z3="-0.834388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.102628"
                                 y3="1.079088"
                                 z3="-1.157956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.166046"
                                 y3="2.588752"
                                 z3="-0.799204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.741176"
                                 y3="-0.086719"
                                 z3="1.024545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.678723"
                                 y3="0.563283"
                                 z3="0.142197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.176555"
                                 y3="-1.470744"
                                 z3="0.265657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.716083"
                                 y3="-1.276882"
                                 z3="0.895794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.361874"
                                 y3="0.172245"
                                 z3="-1.038096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.663762"
                                 y3="-2.311243"
                                 z3="1.299768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.322997"
                                 y3="1.458173"
                                 z3="1.034002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.309295"
                                 y3="-2.078104"
                                 z3="-0.919906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.653582"
                                 y3="0.667973"
                                 z3="-1.32214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.671137"
                                 y3="-3.716502"
                                 z3="1.159112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.617499"
                                 y3="1.952147"
                                 z3="0.755378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.301594"
                                 y3="-3.483885"
                                 z3="-1.067756">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.288176"
                                 y3="1.559903"
                                 z3="-0.425812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.188984"
                                 y3="-4.310148"
                                 z3="-0.030559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.504927"
                                 y3="0.811031"
                                 z3="-1.433686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.282099"
                                 y3="2.777094"
                                 z3="-0.143797">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.08128"
                                 y3="0.273998"
                                 z3="1.525964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.380484"
                                 y3="3.205047"
                                 z3="-1.883101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.747542"
                                 y3="4.245038"
                                 z3="-0.483232">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.105699"
                                 y3="0.620202"
                                 z3="-1.103868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.754685"
                                 y3="0.974707"
                                 z3="-2.207412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.619883"
                                 y3="2.716634"
                                 z3="0.205857">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.827924"
                                 y3="3.124434"
                                 z3="-1.506399">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.912448"
                                 y3="-0.390717"
                                 z3="1.684158">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.274188"
                                 y3="0.749728"
                                 z3="1.551228">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.897318"
                                 y3="2.348047"
                                 z3="1.674235">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.585502"
                                 y3="-1.033408"
                                 z3="0.25769">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.191568"
                                 y3="-2.138809"
                                 z3="0.44956">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.101822"
                                 y3="-1.569469"
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.891609"
                                 y3="-0.542582"
                                 z3="-1.723332">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.051198"
                                 y3="-1.855922"
                                 z3="2.220428">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.796308"
                                 y3="1.778832"
                                 z3="1.941126">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.727408"
                                 y3="-1.455289"
                                 z3="-1.716587">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.169194"
                                 y3="0.351941"
                                 z3="-2.236456">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.052113"
                                 y3="-4.345255"
                                 z3="1.972111">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.099954"
                                 y3="2.64178"
                                 z3="1.457504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.68476"
                                 y3="-3.934669"
                                 z3="-1.990741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.293024"
                                 y3="1.939487"
                                 z3="-0.643209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.191733"
                                 y3="-5.400068"
                                 z3="-0.145694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 25 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.22009999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25NO/c1-2-21-15-9-14-18(22)20(21)19(16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13,18-20,22H,2,9,14-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,21,22,17,19,18,20,8,13,15,14,16,6,7,10,11,4,5,3,2,1/E:(3,4)(5,6,7,8)(10,11,12,13)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:47ONCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s2;s6s7;s2;s5;s5;s9;s10;s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.972149 7.040919 5.798179 7.858398 6.332295 4.072135 4.430632 3.389118 4.627022 4.322831 2.785270 3.801036 2.407955 3.910874 1.781186 0.000000 0.990746 2.831876 2.746300 2.025939 3.379521 2.652734 3.329315 2.790252 2.657495 4.280256 4.568173 4.129647 5.498323 5.329947 4.360371 5.370493 6.527894 6.606139 5.604840 6.638997 6.579642 7.182655 3.736354 2.870396 2.870281 3.695430 2.876746 3.947183 4.205748 2.293299 3.800849 2.738824 2.113179 0.000000 5.263186 2.815359 4.288541 5.154507 4.968478 5.212032 2.943741 4.031368 2.210391 6.465546 4.782104 1.105598 7.169288 5.502142 7.384985 4.556761 8.559969 5.970244 8.743595 5.110138 9.270091 5.797916 4.786837 6.194728 5.009659 5.728842 6.038624 2.195103 3.668943 3.872715 4.579693 3.097270 2.563662 4.546116 0.000000 5.321440 2.758918 3.931701 5.166656 4.086192 5.675668 3.598177 4.889775 2.178195 5.578128 3.438661 1.103250 6.196354 3.951729 6.609862 3.191649 7.607432 4.232384 7.949392 3.530358 8.390072 4.046401 4.412053 6.048515 4.206164 6.105582 6.611264 3.295590 4.116351 4.880386 5.650881 2.493232 3.092595 4.827710 1.789351 0.000000 5.225528 3.463914 4.686218 5.522226 4.868126 5.975367 4.160185 5.040010 2.190894 6.404714 4.577642 1.106393 7.306872 4.859027 7.153931 4.747747 8.687597 5.284507 8.560286 5.182546 9.249375 5.441811 5.445689 6.500021 4.585814 6.666540 6.707188 3.709678 5.008151 4.630488 5.800653 2.495085 2.485729 4.500400 1.785445 1.797053 0.000000 5.297211 4.401192 3.324877 4.301797 2.786424 5.289781 5.281275 6.019896 5.405676 2.179096 2.785493 6.232594 1.096210 3.711456 3.433949 2.801303 2.175074 4.457780 3.917445 3.727088 3.442024 4.467547 2.767588 4.013191 3.808151 4.977635 6.140243 6.140318 4.911674 6.687361 6.797583 5.109295 6.251262 5.852791 6.791048 5.753963 7.073645 0.000000 4.929571 4.627894 4.179728 5.104978 2.714365 6.532004 6.105902 6.830700 4.352277 3.250444 2.175889 4.981658 4.055775 1.097742 3.742767 3.429578 5.068751 2.175453 4.820130 3.910558 5.398932 3.439997 4.784006 5.257938 2.441226 6.954527 7.236328 6.616323 6.488680 6.840012 7.905633 3.349270 5.093743 5.163858 6.025053 4.606199 5.171502 4.240801 0.000000 2.907353 4.780826 3.579528 3.239974 2.749304 4.715938 5.838967 5.726285 4.990908 2.174289 3.998818 6.388785 3.431727 4.292169 1.096859 5.243570 3.915659 5.663591 2.180085 6.414886 3.443795 6.598994 4.197819 2.763378 2.319097 5.172119 4.951622 6.741522 6.210356 5.764179 6.732612 4.304399 5.188546 3.746747 7.174271 6.515489 6.782449 4.338928 3.720839 0.000000 5.147012 2.703435 2.692644 4.213621 2.821047 4.842468 3.518068 4.810699 3.666340 3.649545 2.178687 3.973481 3.557088 3.430220 5.035769 1.094266 4.884353 3.916460 6.049747 2.171981 5.992792 3.439867 2.294719 4.626644 3.762784 4.708818 5.920774 4.011975 3.202443 5.428365 5.534550 3.755355 4.693273 5.227975 4.354382 3.351340 4.940824 2.773505 4.338667 5.496139 0.000000 6.706093 6.639898 5.329534 5.768110 4.756852 6.709068 7.387239 7.802228 7.653741 3.450377 5.052119 8.639540 2.175951 5.646723 3.915110 5.262631 1.096223 6.349686 3.437455 6.005612 2.179854 6.514840 4.764725 5.036874 5.556341 6.250120 7.296421 8.356349 6.951890 8.498610 8.495505 7.273865 8.361144 7.488692 9.207859 8.221881 9.441101 2.500172 5.870296 5.011866 5.245288 0.000000 7.230893 6.105068 6.001393 7.235196 4.715461 8.518696 7.515497 8.576334 5.781180 5.275885 3.455633 5.771401 5.584319 2.177169 6.014563 3.918822 6.538515 1.096102 6.907887 3.437335 7.147938 2.181034 6.372684 7.469795 4.741208 8.819708 9.362687 7.792332 7.762867 8.649709 9.576589 4.950748 6.697229 7.320393 6.759458 5.019502 5.854457 5.368554 2.501687 6.169216 5.012493 7.035046 0.000000 5.057573 6.914698 5.510725 5.053711 4.740621 6.300834 7.820475 7.608568 7.377887 3.451455 5.807444 8.761385 3.917594 6.030317 2.176661 6.882649 3.438253 7.230047 1.096055 7.954517 2.180083 8.114144 5.737208 4.142281 4.664850 6.442990 6.366326 8.830637 7.949642 7.821004 8.477555 6.737684 7.613581 6.008371 9.507035 8.777031 9.229916 5.013449 5.486920 2.507060 7.082672 4.346665 7.640210 0.000000 7.382646 4.821410 5.074393 6.631655 4.769624 7.301481 5.628266 7.080366 5.303538 5.510631 3.450236 4.958311 5.201563 3.909153 6.875930 2.175890 6.360232 3.436223 7.791355 1.096323 7.574260 2.178698 4.781665 7.028071 5.537771 7.174341 8.385089 5.765086 5.332308 7.594724 7.742417 5.250875 6.418276 7.373932 5.356170 3.932464 5.686436 4.267955 5.006864 7.366097 2.494856 6.480453 4.346206 8.833661 0.000000 6.628173 7.651672 6.184674 6.081757 5.488023 7.149983 8.455308 8.485385 8.451939 3.946387 6.215623 9.689044 3.445392 6.578292 3.444671 6.899534 2.182995 7.523325 2.182566 7.803394 1.095932 8.092250 5.959405 5.104936 5.885698 6.904686 7.410178 9.502038 8.254886 8.986923 9.238014 7.922456 8.923464 7.565612 10.355434 9.477075 10.343900 4.347063 6.371706 4.351048 6.994444 2.514306 8.020175 2.515875 8.488549 0.000000 8.224462 6.192465 6.349087 7.843261 5.482652 8.838534 7.338730 8.690398 6.180865 6.152689 3.950826 5.775499 6.046202 3.442821 7.278011 3.447590 7.084458 2.183287 8.161058 2.182962 8.080873 1.095988 6.381380 8.177662 5.916220 8.918434 9.843922 7.458530 7.319140 8.974010 9.522411 5.733195 7.260314 8.228582 6.484783 4.736757 6.103665 5.382722 4.347204 7.646313 4.344399 7.299116 2.517535 9.083819 2.513927 8.952082 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3103628 0.2799259 0.1743303</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= 261 261 261 261 263 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="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= 16653 NPrTT= 83973 LenC2= 15151 LenP2D= 48219.</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= 270 RedAO= T EigKep= 7.86D-04 NBF= 270</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270</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= 262 263 263 263 263 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">-905.449430307114</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.583649099637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134218792522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.829619558659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.245970459022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.834424030904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004804472245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.840144362888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005720331983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.840288496461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000144133573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.840323062104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034565644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.840330804564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007742460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.840318961375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011843189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.840326280444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007319069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.840324738844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001541600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.840326666689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001927845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.840326677819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.840326679615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.840326679778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.840326679792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-905.840326680</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.017999967874e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.837602663371e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.164333279962e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      240584 IEndB=      240584 NGot=   402653184 MDV=   402502411</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402502411 LenY=   402429070</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">Fock matrices will be formed incrementally for  20 cycles.</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">-7.19932318e-01 3.41059713e-01 -3.14896314e-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 7 6 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004544215 0.003484063 0.027269149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000380957 0.014012660 0.010507958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004204830 -0.002502696 -0.011039369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012419900 0.004174440 -0.016221061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007716985 0.002743265 0.009322162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004961741 0.009553364 -0.005531725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003545668 -0.010332814 -0.006571272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006015289 0.001668260 -0.000930108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006698938 -0.008300461 -0.002641058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006859368 0.001206578 0.007650965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003673764 0.007451301 0.003899580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000663591 -0.005034219 0.001829941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002129061 -0.003114280 -0.005351769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000503324 0.001610576 0.001532936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001355254 0.001710132 0.005279443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001170154 0.003113498 -0.007315405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003035951 -0.003025485 -0.008943491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003916450 -0.006100455 0.008028327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005458647 0.006391940 0.006399069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002450470 -0.003245562 -0.008907369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009633893 0.003725843 -0.001250052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000047309 -0.009908193 -0.000435586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001613174 0.001531967 0.007027963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007761838 -0.004297080 -0.005822386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006822942 -0.000792975 -0.012642814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000101318 -0.002303040 -0.001293303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001678960 -0.000857411 0.000272454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003017151 0.000599819 0.000313457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000023388 0.001932091 0.001603387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001320834 -0.000833561 0.002239213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000526517 0.000006609 -0.000262398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005295843 0.000004036 -0.006200536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002721333 0.002527409 0.000848369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010528845 -0.001974282 0.002250573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006173709 0.002084471 -0.003814033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002546918 0.000986292 0.000331326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004436319 -0.002183717 0.007713646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001649187 -0.003184589 -0.002159734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001585743 0.003572576 0.004550634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002851046 0.000503323 0.002615333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001679989 0.001819968 -0.001145678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002553179 -0.001409529 -0.004338646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001701363 -0.003283731 0.004109780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002579315 0.003153096 0.003187638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001828340 -0.002524514 -0.004501411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005419455 0.001776400 -0.001078262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000293182 -0.006135382 -0.000385836</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.027269149</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005524048</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">-905.850573542059</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.850592108005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018565946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.850591828129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000279876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.850592270485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000442356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.850592289286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.850592297441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.850592297846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.850592297807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000039</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">-905.850592298</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.010155709802e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.792076634846e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.141993673453e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      240584 IEndB=      240584 NGot=   402653184 MDV=   402502411</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402502411 LenY=   402429070</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">Fock matrices will be formed incrementally for  20 cycles.</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="270">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="270">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="270">-18.753850 -13.984516 -9.940272 -9.929661 -9.920722 -9.919849 -9.909514 -9.908403 -9.907288 -9.900679 -9.900258 -9.899962 -9.898820 -9.898459 -9.898123 -9.897606 -9.896843 -9.895752 -9.895666 -9.895407 -9.894484 -9.876889 -0.921537 -0.838468 -0.778645 -0.764805 -0.722167 -0.716866 -0.673595 -0.668279 -0.665174 -0.664064 -0.663161 -0.611071 -0.584853 -0.559584 -0.544001 -0.536778 -0.533275 -0.530043 -0.505309 -0.491233 -0.459358 -0.451043 -0.444081 -0.438526 -0.416755 -0.406126 -0.404051 -0.395927 -0.394193 -0.388324 -0.385119 -0.376801 -0.369206 -0.364825 -0.363188 -0.357589 -0.353228 -0.343733 -0.331514 -0.324236 -0.317192 -0.312961 -0.312287 -0.308560 -0.303537 -0.296474 -0.294785 -0.289048 -0.285536 -0.284261 -0.281090 -0.261542 -0.221723 -0.221185 -0.219309 -0.216441 -0.205931 -0.152319 -0.037814 -0.033314 -0.029862 -0.022282 0.032859 0.074521 0.083551 0.088713 0.095632 0.099663 0.103221 0.107317 0.108089 0.113998 0.115801 0.121801 0.129079 0.133770 0.137505 0.140686 0.140842 0.143258 0.149345 0.149599 0.157763 0.162562 0.164755 0.169045 0.171565 0.178989 0.181124 0.188602 0.191525 0.193923 0.200326 0.208134 0.212053 0.215923 0.219060 0.222214 0.228638 0.232801 0.242586 0.246404 0.252268 0.256253 0.265269 0.266797 0.269910 0.278679 0.280824 0.289109 0.294771 0.301129 0.304845 0.315808 0.322954 0.332301 0.335172 0.340429 0.348136 0.353526 0.355548 0.362076 0.364300 0.367528 0.369769 0.374709 0.377720 0.379958 0.387978 0.393613 0.396944 0.405518 0.407741 0.416190 0.419816 0.420909 0.426697 0.435088 0.436413 0.439233 0.444483 0.453538 0.459467 0.465326 0.472626 0.477770 0.494135 0.500166 0.511688 0.517083 0.522655 0.535267 0.552898 0.556804 0.573895 0.581236 0.592391 0.604662 0.610038 0.618262 0.629398 0.637228 0.638706 0.653522 0.657820 0.658972 0.674985 0.686326 0.705072 0.729559 0.742464 0.753080 0.775431 0.785661 0.821208 0.838769 0.870067 0.880016 0.894343 0.907543 0.911753 0.918480 0.930283 0.934408 0.940637 0.949276 0.961931 0.976523 0.989857 0.996088 1.006078 1.012644 1.034478 1.045747 1.074975 1.087334 1.091462 1.098363 1.106683 1.111397 1.125845 1.129713 1.132942 1.141352 1.165816 1.178260 1.186030 1.192872 1.199541 1.209750 1.224331 1.235306 1.257245 1.293142 1.309575 1.317344 1.351722 1.367900 1.378266 1.440364 1.459217 1.491631 1.534313 1.559505 1.625609 1.771354 22.322830 22.401385 22.493135 22.547520 22.561886 22.567299 22.568633 22.586934 22.600933 22.627494 22.657533 22.658731 22.670472 22.676988 22.691306 22.698979 22.715332 22.758817 22.786777 22.804298 31.572053 41.531814</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.010155709802D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7338.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-12T00:53:57.000+01:00</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 N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.432164 -0.072343 -0.205883 -0.130442 -0.402396 -0.474973 -0.432505 -0.417409 -0.346083 0.491558 0.490355 -0.702718 -0.397521 -0.438099 -0.463262 -0.380341 -0.251351 -0.238047 -0.236387 -0.275164 -0.250130 -0.252398 0.233333 0.261909 0.228609 0.205290 0.235399 0.214573 0.215089 0.195793 0.215841 0.239072 0.168190 0.340640 0.207931 0.263011 0.204897 0.255910 0.240791 0.265140 0.262660 0.225864 0.224078 0.228016 0.226908 0.229946 0.228810</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="270">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="270">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</array>
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                                dataType="xsd:double"
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                        </list>
                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                        <matrix cols="1"
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.447981 -0.080931 -0.169139 -0.124572 -0.412529 -0.462741 -0.415619 -0.408540 -0.348851 0.470485 0.480545 -0.687038 -0.392698 -0.427106 -0.449425 -0.380355 -0.240541 -0.235255 -0.233959 -0.263422 -0.245871 -0.247294 0.223502 0.260425 0.236335 0.196037 0.238462 0.211501 0.209873 0.196837 0.210244 0.249178 0.154241 0.335196 0.203857 0.250201 0.206490 0.251001 0.234372 0.259805 0.254264 0.221701 0.221286 0.224902 0.222219 0.226090 0.224820</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">-6.64816521e-01 1.41916210e-01 -4.01000848e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.6898 0.3607 -1.0192</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0061</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-124.9584 -131.6104 -126.2917</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.7306 0.1450 -2.6775</array>
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                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
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                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.22009999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H25NO/c1-2-21-15-9-14-18(22)20(21)19(16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13,18-20,22H,2,9,14-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,21,22,17,19,18,20,8,13,15,14,16,6,7,10,11,4,5,3,2,1/E:(3,4)(5,6,7,8)(10,11,12,13)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:47ONCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s2;s6s7;s2;s5;s5;s9;s10;s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
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      </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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000209646</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-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(C20H25NO)]</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="-0.95726"
                        y3="2.58245"
                        z3="1.46705"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.17659"
                        y3="0.31998"
                        z3="-0.28242"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.7916"
                        y3="0.8688"
                        z3="-0.35835"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.73655"
                        y3="2.38642"
                        z3="0.01424"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.25957"
                        y3="0.04902"
                        z3="0.45626"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.74299"
                        y3="3.19657"
                        z3="-0.83439"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.10263"
                        y3="1.07909"
                        z3="-1.15796"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.16605"
                        y3="2.58875"
                        z3="-0.7992"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.74118"
                        y3="-0.08672"
                        z3="1.02455"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.67872"
                        y3="0.56328"
                        z3="0.1422"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.17656"
                        y3="-1.47074"
                        z3="0.26566"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.71608"
                        y3="-1.27688"
                        z3="0.89579"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.36187"
                        y3="0.17225"
                        z3="-1.0381"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.66376"
                        y3="-2.31124"
                        z3="1.29977"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.3230"
                        y3="1.45817"
                        z3="1.0340"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.3093"
                        y3="-2.0781"
                        z3="-0.91991"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.65358"
                        y3="0.66797"
                        z3="-1.32214"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.67114"
                        y3="-3.7165"
                        z3="1.15911"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.6175"
                        y3="1.95215"
                        z3="0.75538"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.30159"
                        y3="-3.48389"
                        z3="-1.06776"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.28818"
                        y3="1.5599"
                        z3="-0.42581"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.18898"
                        y3="-4.31015"
                        z3="-0.03056"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.50493"
                        y3="0.81103"
                        z3="-1.43369"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.2821"
                        y3="2.77709"
                        z3="-0.1438"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.08128"
                        y3="0.2740"
                        z3="1.52596"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.38048"
                        y3="3.20505"
                        z3="-1.8831"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.74754"
                        y3="4.24504"
                        z3="-0.48323"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.1057"
                        y3="0.6202"
                        z3="-1.10387"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.75469"
                        y3="0.97471"
                        z3="-2.20741"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.61988"
                        y3="2.71663"
                        z3="0.20586"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.82792"
                        y3="3.12443"
                        z3="-1.5064"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.91245"
                        y3="-0.39072"
                        z3="1.68416"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.27419"
                        y3="0.74973"
                        z3="1.55123"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.89732"
                        y3="2.34805"
                        z3="1.67424"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.5855"
                        y3="-1.03341"
                        z3="0.25769"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.19157"
                        y3="-2.13881"
                        z3="0.44956"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.10182"
                        y3="-1.56947"
                        z3="1.89063"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.89161"
                        y3="-0.54258"
                        z3="-1.72333"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.0512"
                        y3="-1.85592"
                        z3="2.22043"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.79631"
                        y3="1.77883"
                        z3="1.94113"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.72741"
                        y3="-1.45529"
                        z3="-1.71659"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.16919"
                        y3="0.35194"
                        z3="-2.23646"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.05211"
                        y3="-4.34525"
                        z3="1.97211"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.09995"
                        y3="2.64178"
                        z3="1.4575"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.68476"
                        y3="-3.93467"
                        z3="-1.99074"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.29302"
                        y3="1.93949"
                        z3="-0.64321"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.19173"
                        y3="-5.40007"
                        z3="-0.14569"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
               </bondArray>
               <formula concise="C 20 H 25 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.22009999999983</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/C20H25NO/c1-2-21-15-9-14-18(22)20(21)19(16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13,18-20,22H,2,9,14-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,21,22,17,19,18,20,8,13,15,14,16,6,7,10,11,4,5,3,2,1/E:(3,4)(5,6,7,8)(10,11,12,13)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:47ONCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s2;s6s7;s2;s5;s5;s9;s10;s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/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-2479.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=000209646-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=3GB</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">000209646</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 14 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">15.9949146 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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">0 2 0 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 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">0.000489 0.000111 0.053886 0.016505</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.974206e-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">1843.2168329727</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">270</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">628</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">270</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">80</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="-0.957262"
                                 y3="2.582453"
                                 z3="1.467049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.176589"
                                 y3="0.319983"
                                 z3="-0.282417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.791602"
                                 y3="0.868802"
                                 z3="-0.358348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.736551"
                                 y3="2.386423"
                                 z3="0.014241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.259567"
                                 y3="0.049017"
                                 z3="0.456256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.742986"
                                 y3="3.196573"
                                 z3="-0.834388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.102628"
                                 y3="1.079088"
                                 z3="-1.157956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 25 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.22009999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25NO/c1-2-21-15-9-14-18(22)20(21)19(16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13,18-20,22H,2,9,14-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,21,22,17,19,18,20,8,13,15,14,16,6,7,10,11,4,5,3,2,1/E:(3,4)(5,6,7,8)(10,11,12,13)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:47ONCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s2;s6s7;s2;s5;s5;s9;s10;s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.015613 0.000000 3.433693 3.394049 2.851262 2.164417 4.257098 1.109630 2.830427 2.177816 4.598001 4.521006 5.376295 5.767579 4.890518 6.688726 5.027607 5.476027 5.665090 7.834031 5.788883 6.824266 6.079794 7.897677 2.588414 2.443871 4.727529 0.000000 2.681851 3.953538 3.511180 2.173484 4.745284 1.105717 3.509238 2.203469 4.693061 5.068113 6.077265 6.022331 5.812299 7.209598 5.161192 6.499336 6.532327 8.481357 5.964492 7.884712 6.606295 8.783294 3.773574 2.527750 4.811509 1.782118 0.000000 4.513613 2.118107 3.406001 3.964954 4.670737 3.506098 1.104379 2.202489 2.625224 5.917386 4.958362 2.783770 6.483401 6.092503 6.826479 4.661264 7.762497 6.837122 8.054729 5.596074 8.473484 6.626058 3.620878 4.982639 4.956477 3.836069 4.368699 0.000000 4.395138 2.113874 2.698879 3.316858 4.127680 2.800967 1.110548 2.181149 3.401816 5.034386 4.548458 3.952699 5.309465 5.897759 6.043456 4.117919 6.476394 6.713954 7.094945 5.214932 7.288240 6.429119 2.384712 4.090130 4.740442 2.639701 3.831736 1.780090 0.000000 2.949264 2.839973 3.425198 2.908498 4.714765 2.198907 2.192965 1.110166 3.049781 5.719808 5.652491 4.053818 6.618365 6.695207 6.130854 5.934378 7.709415 7.791456 7.298364 7.146997 8.017133 7.996188 4.002796 3.918083 4.626852 3.101161 2.513269 2.519211 3.099475 0.000000 4.168433 3.477066 3.952866 3.523293 5.478849 2.191750 2.197932 1.106871 4.230627 6.292895 6.347574 5.015438 6.873742 7.589229 6.860313 6.308021 7.876616 8.610744 7.869194 7.503152 8.335857 8.578267 4.049621 4.343917 5.709824 2.477572 2.574998 2.551542 2.502916 1.772400 0.000000 3.130376 2.107672 2.648493 3.447298 2.533527 4.386393 3.413864 4.076252 1.101950 4.022968 2.746368 2.158681 5.098767 3.236207 4.666915 3.492639 6.413996 4.243988 6.077167 4.442473 6.834079 4.766362 3.625778 4.265265 2.107563 5.092921 5.120058 3.688549 4.209283 3.841398 5.119081 0.000000 2.955353 2.179830 3.134309 3.388318 3.765287 3.744702 2.734518 2.986341 1.123005 5.152811 4.300095 2.175319 6.229228 4.994019 5.665501 4.784739 7.500462 5.972148 7.040919 5.798178 7.858398 6.332295 4.072134 4.430632 3.389118 4.627021 4.322831 2.785269 3.801036 2.407955 3.910874 1.781185 0.000000 0.990746 2.831876 2.746301 2.025940 3.379521 2.652735 3.329314 2.790253 2.657495 4.280256 4.568173 4.129647 5.498324 5.329947 4.360371 5.370493 6.527894 6.606139 5.604841 6.638997 6.579643 7.182655 3.736354 2.870397 2.870281 3.695430 2.876747 3.947183 4.205749 2.293299 3.800848 2.738824 2.113179 0.000000 5.263186 2.815359 4.288541 5.154506 4.968477 5.212031 2.943741 4.031367 2.210390 6.465545 4.782103 1.105597 7.169288 5.502142 7.384984 4.556761 8.559969 5.970244 8.743595 5.110138 9.270092 5.797916 4.786836 6.194728 5.009659 5.728842 6.038624 2.195103 3.668943 3.872715 4.579693 3.097270 2.563661 4.546116 0.000000 5.321440 2.758918 3.931701 5.166656 4.086191 5.675669 3.598177 4.889775 2.178195 5.578128 3.438660 1.103249 6.196354 3.951728 6.609862 3.191648 7.607432 4.232383 7.949392 3.530358 8.390073 4.046401 4.412053 6.048515 4.206164 6.105582 6.611264 3.295590 4.116351 4.880386 5.650881 2.493232 3.092595 4.827711 1.789351 0.000000 5.225527 3.463914 4.686218 5.522226 4.868126 5.975366 4.160185 5.040010 2.190893 6.404714 4.577642 1.106393 7.306873 4.859027 7.153931 4.747747 8.687597 5.284507 8.560286 5.182546 9.249376 5.441812 5.445689 6.500021 4.585815 6.666540 6.707187 3.709678 5.008152 4.630487 5.800653 2.495085 2.485729 4.500400 1.785444 1.797054 0.000000 5.297211 4.401192 3.324877 4.301797 2.786423 5.289781 5.281275 6.019895 5.405676 2.179095 2.785493 6.232594 1.096209 3.711456 3.433949 2.801303 2.175074 4.457780 3.917445 3.727088 3.442025 4.467546 2.767589 4.013191 3.808152 4.977634 6.140242 6.140318 4.911675 6.687361 6.797582 5.109296 6.251261 5.852791 6.791047 5.753963 7.073645 0.000000 4.929570 4.627894 4.179727 5.104978 2.714365 6.532004 6.105901 6.830699 4.352277 3.250444 2.175889 4.981657 4.055775 1.097743 3.742767 3.429578 5.068751 2.175453 4.820131 3.910558 5.398933 3.439997 4.784006 5.257938 2.441225 6.954526 7.236328 6.616322 6.488680 6.840012 7.905632 3.349270 5.093742 5.163858 6.025052 4.606198 5.171502 4.240801 0.000000 2.907353 4.780826 3.579527 3.239973 2.749304 4.715938 5.838966 5.726285 4.990908 2.174289 3.998817 6.388784 3.431727 4.292169 1.096858 5.243570 3.915658 5.663590 2.180086 6.414885 3.443796 6.598993 4.197818 2.763378 2.319096 5.172118 4.951622 6.741520 6.210356 5.764179 6.732612 4.304399 5.188546 3.746747 7.174270 6.515488 6.782448 4.338928 3.720838 0.000000 5.147012 2.703435 2.692644 4.213621 2.821046 4.842468 3.518068 4.810698 3.666340 3.649545 2.178688 3.973480 3.557089 3.430220 5.035769 1.094266 4.884353 3.916460 6.049748 2.171981 5.992793 3.439867 2.294719 4.626644 3.762784 4.708818 5.920774 4.011974 3.202443 5.428365 5.534550 3.755356 4.693272 5.227976 4.354382 3.351340 4.940824 2.773505 4.338667 5.496139 0.000000 6.706093 6.639898 5.329534 5.768110 4.756852 6.709068 7.387239 7.802228 7.653742 3.450377 5.052120 8.639540 2.175951 5.646723 3.915110 5.262631 1.096223 6.349686 3.437455 6.005611 2.179853 6.514839 4.764726 5.036874 5.556341 6.250120 7.296421 8.356349 6.951890 8.498611 8.495505 7.273866 8.361143 7.488692 9.207859 8.221881 9.441101 2.500172 5.870296 5.011866 5.245289 0.000000 7.230893 6.105068 6.001393 7.235196 4.715461 8.518696 7.515497 8.576334 5.781181 5.275886 3.455633 5.771401 5.584320 2.177169 6.014563 3.918822 6.538516 1.096102 6.907888 3.437335 7.147939 2.181034 6.372685 7.469795 4.741209 8.819708 9.362687 7.792332 7.762868 8.649710 9.576588 4.950748 6.697229 7.320394 6.759458 5.019501 5.854457 5.368554 2.501688 6.169216 5.012494 7.035047 0.000000 5.057573 6.914699 5.510725 5.053711 4.740621 6.300834 7.820475 7.608567 7.377887 3.451455 5.807445 8.761385 3.917594 6.030318 2.176662 6.882649 3.438253 7.230047 1.096055 7.954517 2.180084 8.114143 5.737208 4.142281 4.664849 6.442989 6.366326 8.830637 7.949643 7.821004 8.477554 6.737684 7.613581 6.008371 9.507035 8.777031 9.229916 5.013449 5.486920 2.507061 7.082673 4.346665 7.640210 0.000000 7.382645 4.821409 5.074392 6.631654 4.769623 7.301480 5.628266 7.080365 5.303538 5.510631 3.450235 4.958310 5.201563 3.909152 6.875930 2.175890 6.360232 3.436223 7.791354 1.096323 7.574260 2.178698 4.781665 7.028071 5.537771 7.174341 8.385088 5.765086 5.332308 7.594723 7.742416 5.250876 6.418275 7.373932 5.356169 3.932463 5.686435 4.267955 5.006864 7.366096 2.494856 6.480453 4.346206 8.833661 0.000000 6.628172 7.651672 6.184673 6.081757 5.488022 7.149983 8.455307 8.485384 8.451940 3.946387 6.215623 9.689044 3.445391 6.578292 3.444671 6.899535 2.182995 7.523325 2.182565 7.803394 1.095931 8.092250 5.959405 5.104936 5.885698 6.904686 7.410177 9.502037 8.254887 8.986923 9.238013 7.922456 8.923464 7.565612 10.355433 9.477075 10.343900 4.347063 6.371706 4.351048 6.994444 2.514306 8.020175 2.515875 8.488548 0.000000 8.224462 6.192465 6.349087 7.843260 5.482652 8.838533 7.338730 8.690397 6.180865 6.152688 3.950826 5.775499 6.046203 3.442820 7.278011 3.447590 7.084458 2.183287 8.161058 2.182963 8.080873 1.095988 6.381380 8.177662 5.916221 8.918433 9.843921 7.458530 7.319140 8.974010 9.522410 5.733196 7.260313 8.228582 6.484783 4.736757 6.103665 5.382721 4.347204 7.646312 4.344399 7.299116 2.517535 9.083818 2.513928 8.952081 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H25NO</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="1.059798"
                                 y3="-2.317158"
                                 z3="1.561317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.05196"
                                 y3="-0.043617"
                                 z3="-0.312927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.725113"
                                 y3="-0.724334"
                                 z3="-0.3484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.815939"
                                 y3="-2.218866"
                                 z3="0.102323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.396096"
                                 y3="0.033544"
                                 z3="0.432046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.891571"
                                 y3="-2.973174"
                                 z3="-0.712208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.042609"
                                 y3="-0.756195"
                                 z3="-1.156257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.250557"
                                 y3="-2.232318"
                                 z3="-0.720797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.580308"
                                 y3="0.482259"
                                 z3="0.966377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.761145"
                                 y3="-0.628464"
                                 z3="0.157289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.458599"
                                 y3="1.542333"
                                 z3="0.162711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.437213"
                                 y3="1.751065"
                                 z3="0.767996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.482843"
                                 y3="-0.365902"
                                 z3="-1.035569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.019536"
                                 y3="2.385646"
                                 z3="1.156375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.314074"
                                 y3="-1.532662"
                                 z3="1.099589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.03717"
                                 y3="2.130378"
                                 z3="-1.056754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.72267"
                                 y3="-0.995848"
                                 z3="-1.28242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.160946"
                                 y3="3.774646"
                                 z3="0.943601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.556828"
                                 y3="-2.160846"
                                 z3="0.858085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.178981"
                                 y3="3.519492"
                                 z3="-1.276737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.266227"
                                 y3="-1.895951"
                                 z3="-0.33584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.74191"
                                 y3="4.348493"
                                 z3="-0.279228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.430161"
                                 y3="-0.750073"
                                 z3="-1.422743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.161572"
                                 y3="-2.711947"
                                 z3="-0.026488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.193173"
                                 y3="-0.117506"
                                 z3="1.510325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.527532"
                                 y3="-3.070563"
                                 z3="-1.755888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.997071"
                                 y3="-3.996771"
                                 z3="-0.307572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.997734"
                                 y3="-0.202189"
                                 z3="-1.134632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.682336"
                                 y3="-0.74005"
                                 z3="-2.206619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.718309"
                                 y3="-2.264111"
                                 z3="0.285517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.957651"
                                 y3="-2.739027"
                                 z3="-1.405215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.728955"
                                 y3="0.740361"
                                 z3="1.616666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.192389"
                                 y3="-0.271373"
                                 z3="1.530768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.974106"
                                 y3="-1.984308"
                                 z3="1.747942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.323402"
                                 y3="1.558106"
                                 z3="0.135714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.831475"
                                 y3="2.535023"
                                 z3="0.282558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.797181"
                                 y3="2.130296"
                                 z3="1.743041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.08524"
                                 y3="0.353571"
                                 z3="-1.76079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.358451"
                                 y3="1.944267"
                                 z3="2.10261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.755855"
                                 y3="-1.754306"
                                 z3="2.017392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.435203"
                                 y3="1.509301"
                                 z3="-1.823921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.26945"
                                 y3="-0.77813"
                                 z3="-2.207264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.596853"
                                 y3="4.405993"
                                 z3="1.726433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.968896"
                                 y3="-2.855548"
                                 z3="1.598981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.156105"
                                 y3="3.955834"
                                 z3="-2.225022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.231277"
                                 y3="-2.379795"
                                 z3="-0.52462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.848653"
                                 y3="5.42577"
                                 z3="-0.450316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 25 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.22009999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25NO/c1-2-21-15-9-14-18(22)20(21)19(16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13,18-20,22H,2,9,14-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,21,22,17,19,18,20,8,13,15,14,16,6,7,10,11,4,5,3,2,1/E:(3,4)(5,6,7,8)(10,11,12,13)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:47ONCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s2;s6s7;s2;s5;s5;s9;s10;s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3103628 0.2799259 0.1743303</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= 16653 NPrTT= 83973 LenC2= 15151 LenP2D= 48219.</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= 270 RedAO= T EigKep= 7.86D-04 NBF= 270</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270</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= 263 263 263 263 263 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">-905.481852648188</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.605972172868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124119524681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.836897313237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.230925140369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.842666151254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005768838017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.850070264456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007404113202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.850241777953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000171513497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.850273688521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031910568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.850282905236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009216715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.850667927565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000385022329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.850674243158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006315593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.850672758996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001484162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.850674663855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001904858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.850674681106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.850674682266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.850674682426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.850674682460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</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">-905.850674682</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.010151313857e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.792075922339e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.141993283298e+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">IVT=      241036 IEndB=      241036 NGot=   402653184 MDV=   402501959</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402501959 LenY=   402428618</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">Fock matrices will be formed incrementally for  20 cycles.</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= 402652440 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 820000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</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= 1.52D-14 1.00D-09 XBig12= 3.36D+02 7.60D+00.</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= 1.52D-14 1.00D-09 XBig12= 5.64D+01 1.18D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 2.16D-01 4.36D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 4.37D-05 5.81D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">76 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 1.22D-08 1.19D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 1.42D-12 8.42D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 9.07D-16 1.57D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 646 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 216.26 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">223.410 15.327 238.355 -3.178 -8.151 187.012</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">350.829 31.178 394.711 -11.106 -39.336 402.379</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">PT9322S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-12T01:33:00.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-18.75386 -13.98452 -9.94027 -9.92965 -9.92073 -9.91984 -9.90953 -9.90841 -9.90731 -9.90070 -9.90027 -9.89997 -9.89882 -9.89846 -9.89812 -9.89761 -9.89686 -9.89576 -9.89568 -9.89542 -9.89449 -9.87689 -0.92155 -0.83846 -0.77866 -0.76482 -0.72217 -0.71687 -0.67360 -0.66828 -0.66517 -0.66406 -0.66316 -0.61107 -0.58485 -0.55959 -0.54400 -0.53678 -0.53328 -0.53005 -0.50531 -0.49123 -0.45938 -0.45104 -0.44408 -0.43852 -0.41676 -0.40613 -0.40406 -0.39593 -0.39420 -0.38833 -0.38512 -0.37681 -0.36921 -0.36483 -0.36319 -0.35759 -0.35323 -0.34373 -0.33152 -0.32424 -0.31720 -0.31296 -0.31229 -0.30857 -0.30354 -0.29648 -0.29479 -0.28905 -0.28554 -0.28426 -0.28109 -0.26155 -0.22173 -0.22118 -0.21931 -0.21644 -0.20593 -0.15233</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="190">-0.03782 -0.03331 -0.02986 -0.02228 0.03286 0.07451 0.08355 0.08871 0.09562 0.09965 0.10321 0.10731 0.10808 0.11399 0.11577 0.12180 0.12907 0.13376 0.13751 0.14068 0.14083 0.14325 0.14934 0.14960 0.15776 0.16256 0.16474 0.16903 0.17154 0.17899 0.18112 0.18859 0.19151 0.19391 0.20032 0.20813 0.21206 0.21591 0.21904 0.22218 0.22862 0.23280 0.24258 0.24640 0.25227 0.25624 0.26525 0.26678 0.26990 0.27867 0.28082 0.28909 0.29474 0.30112 0.30482 0.31579 0.32295 0.33231 0.33518 0.34044 0.34810 0.35352 0.35556 0.36207 0.36429 0.36751 0.36975 0.37471 0.37772 0.37996 0.38795 0.39358 0.39691 0.40551 0.40774 0.41615 0.41982 0.42082 0.42666 0.43507 0.43642 0.43925 0.44447 0.45353 0.45946 0.46535 0.47262 0.47776 0.49412 0.50014 0.51168 0.51708 0.52266 0.53524 0.55288 0.55679 0.57390 0.58116 0.59237 0.60467 0.61004 0.61824 0.62939 0.63722 0.63870 0.65352 0.65778 0.65895 0.67497 0.68633 0.70507 0.72955 0.74245 0.75308 0.77542 0.78565 0.82127 0.83873 0.87007 0.88000 0.89436 0.90754 0.91174 0.91848 0.93028 0.93438 0.94063 0.94925 0.96193 0.97651 0.98985 0.99607 1.00606 1.01263 1.03449 1.04574 1.07499 1.08733 1.09146 1.09838 1.10668 1.11139 1.12585 1.12971 1.13294 1.14134 1.16579 1.17826 1.18602 1.19288 1.19954 1.20975 1.22433 1.23528 1.25725 1.29312 1.30957 1.31734 1.35172 1.36790 1.37828 1.44037 1.45922 1.49163 1.53432 1.55950 1.62561 1.77134 22.32282 22.40138 22.49313 22.54752 22.56188 22.56729 22.56863 22.58693 22.60093 22.62749 22.65753 22.65873 22.67047 22.67698 22.69129 22.69897 22.71532 22.75881 22.78677 22.80429 31.57205 41.53180</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 N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">-0.448034 -0.080846 -0.168982 -0.124302 -0.412243 -0.463144 -0.415443 -0.408531 -0.349180 0.470239 0.479959 -0.687110 -0.392824 -0.426981 -0.449277 -0.379911 -0.240510 -0.235231 -0.233915 -0.263442 -0.245863 -0.247267 0.223455 0.260431 0.236302 0.196111 0.238526 0.211495 0.209749 0.196842 0.210238 0.249250 0.154270 0.335199 0.203893 0.250249 0.206498 0.250973 0.234362 0.259800 0.254175 0.221700 0.221279 0.224905 0.222221 0.226100 0.224818</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O N C 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="22">-0.112835 -0.080846 0.054473 0.136129 -0.175941 -0.028507 0.005800 -0.001451 0.054340 0.470239 0.479959 -0.026470 -0.141852 -0.192619 -0.189477 -0.125736 -0.018810 -0.013952 -0.009011 -0.041221 -0.019763 -0.022448</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">6.73570527e-01 -9.92750456e-02 -3.98843390e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.23409616e+02 1.53274094e+01 2.38354795e+02 -3.17825146e+00 -8.15100206e+00 1.87012212e+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">-6.3699 -0.0009 -0.0008 -0.0003 3.3974 7.4240 34.2541 40.1741 49.5240</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">34.2171 40.1507 49.4090 60.9977 67.4557 76.7956 85.6866 111.5612 139.7763 188.5944 204.8761 208.4322 224.9003 241.4820 247.6019 268.8074 285.8815 288.2348 297.6871 330.2305 402.2149 403.8711 405.9118 448.0388 465.5137 477.6786 501.6631 539.2820 580.1191 603.1245 616.9473 623.1928 630.0937 688.1731 702.2376 707.5427 735.2507 755.2862 774.7154 792.8998 796.7546 836.3096 841.7823 848.8123 854.4595 858.4218 863.9896 913.8108 921.4156 934.4081 941.0308 967.5291 971.2708 979.8310 990.5424 991.3144 991.9286 994.8725 1012.6066 1026.9344 1028.5714 1042.6756 1060.4087 1072.8720 1079.1196 1086.7446 1095.1017 1101.2886 1115.0040 1157.2060 1170.0588 1170.6086 1171.5909 1188.1986 1188.9202 1193.1832 1208.9269 1214.3602 1228.3403 1251.9885 1269.3869 1279.8015 1298.6294 1313.8016 1321.3467 1328.9410 1332.1353 1340.7690 1346.6040 1352.8229 1357.6246 1367.4644 1376.1999 1380.1270 1385.3113 1387.4279 1438.4108 1444.1307 1449.2724 1456.0777 1463.7207 1471.1915 1474.1509 1480.9976 1484.4285 1485.1672 1590.2571 1592.4412 1608.5473 1613.1145 2811.7405 2927.1746 2953.5458 2966.8390 2974.8254 2980.6767 3001.1658 3031.3800 3044.8599 3050.6481 3059.1217 3059.4428 3079.0428 3096.8607 3111.5420 3118.2202 3121.5933 3122.7228 3134.9193 3135.6778 3144.1976 3150.7505 3160.9891 3162.7236 3554.6883</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="135">4.1810 3.9759 3.6431 4.6063 3.6486 3.6188 3.2488 2.9902 3.3163 2.2194 5.2752 2.3665 3.7683 2.1993 3.7605 2.2235 2.8644 3.2651 1.2892 2.4776 2.3949 2.2506 2.8278 3.0164 3.3506 3.5195 3.4790 3.0463 3.0704 5.5780 6.1870 5.4047 4.2496 3.0958 1.6644 1.7514 2.8375 1.9612 2.0387 3.4767 1.2509 2.9153 1.8719 1.3027 2.4934 1.2582 3.1304 1.8949 1.5870 1.7084 1.9617 2.7933 1.4117 1.5106 1.3588 4.7582 4.0071 1.3960 2.0552 2.3643 2.1992 2.2893 2.3632 1.8420 1.6393 2.1598 2.0268 1.9099 1.6460 1.4387 1.3883 1.0838 1.3095 2.0321 1.3033 1.1505 2.1145 1.4333 1.5133 1.4449 1.5667 1.4116 1.3892 1.4178 1.3222 1.3049 1.3115 1.3282 1.3357 1.4408 1.3230 1.3608 1.2169 6.1596 1.2253 4.7844 2.1966 2.0626 1.0875 1.0824 1.0813 1.0519 1.0736 2.2145 2.2126 1.0790 6.0838 5.8739 6.0092 6.0411 1.0714 1.0815 1.0685 1.0633 1.0631 1.0362 1.0826 1.0958 1.0982 1.0984 1.0886 1.0894 1.0924 1.1001 1.0867 1.0847 1.0864 1.0875 1.0918 1.0924 1.0961 1.0952 1.1015 1.1001 1.0658</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="135">0.0029 0.0038 0.0052 0.0101 0.0098 0.0126 0.0141 0.0219 0.0382 0.0465 0.1305 0.0606 0.1123 0.0756 0.1358 0.0947 0.1379 0.1598 0.0673 0.1592 0.2283 0.2163 0.2745 0.3568 0.4278 0.4732 0.5159 0.5220 0.6088 1.1955 1.3875 1.2367 0.9941 0.8638 0.4836 0.5166 0.9038 0.6592 0.7209 1.2878 0.4679 1.2013 0.7815 0.5530 1.0726 0.5463 1.3768 0.9323 0.7939 0.8788 1.0235 1.5406 0.7846 0.8545 0.7855 2.7549 2.3230 0.8141 1.2416 1.4691 1.3708 1.4664 1.5656 1.2492 1.1247 1.5029 1.4321 1.3648 1.2057 1.1351 1.1198 0.8750 1.0590 1.6904 1.0854 0.9650 1.8208 1.2453 1.3453 1.3344 1.4874 1.3623 1.3804 1.4419 1.3601 1.3578 1.3712 1.4067 1.4271 1.5536 1.4367 1.4992 1.3579 6.9126 1.3855 5.4262 2.6778 2.5345 1.3458 1.3521 1.3650 1.3414 1.3746 2.8618 2.8725 1.4023 9.0648 8.7761 9.1608 9.2618 4.9905 5.4597 5.4917 5.5142 5.5428 5.4240 5.7452 5.9330 5.9987 6.0230 6.0023 6.0077 6.1018 6.2162 6.1990 6.2138 6.2370 6.2481 6.3217 6.3285 6.3846 6.4057 6.4843 6.4837 7.9348</array>
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                        id="a22"
                        x3="0.188984"
                        y3="-4.310148"
                        z3="-0.030559"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.504927"
                        y3="0.811031"
                        z3="-1.433686"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.282099"
                        y3="2.777094"
                        z3="-0.143797"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.08128"
                        y3="0.273998"
                        z3="1.525964"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.380484"
                        y3="3.205047"
                        z3="-1.883101"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.747542"
                        y3="4.245038"
                        z3="-0.483232"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.105699"
                        y3="0.620202"
                        z3="-1.103868"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.754685"
                        y3="0.974707"
                        z3="-2.207412"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.619883"
                        y3="2.716634"
                        z3="0.205857"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.827924"
                        y3="3.124434"
                        z3="-1.506399"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.912448"
                        y3="-0.390717"
                        z3="1.684158"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.274188"
                        y3="0.749728"
                        z3="1.551228"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.897318"
                        y3="2.348047"
                        z3="1.674235"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.585502"
                        y3="-1.033408"
                        z3="0.25769"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.191568"
                        y3="-2.138809"
                        z3="0.44956"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.101822"
                        y3="-1.569469"
                        z3="1.890633"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.891609"
                        y3="-0.542582"
                        z3="-1.723332"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.051198"
                        y3="-1.855922"
                        z3="2.220428"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.796308"
                        y3="1.778832"
                        z3="1.941126"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.727408"
                        y3="-1.455289"
                        z3="-1.716587"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.169194"
                        y3="0.351941"
                        z3="-2.236456"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.052113"
                        y3="-4.345255"
                        z3="1.972111"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.099954"
                        y3="2.64178"
                        z3="1.457504"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.68476"
                        y3="-3.934669"
                        z3="-1.990741"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.293024"
                        y3="1.939487"
                        z3="-0.643209"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.191733"
                        y3="-5.400068"
                        z3="-0.145694"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.22009999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H25NO/c1-2-21-15-9-14-18(22)20(21)19(16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13,18-20,22H,2,9,14-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,21,22,17,19,18,20,8,13,15,14,16,6,7,10,11,4,5,3,2,1/E:(3,4)(5,6,7,8)(10,11,12,13)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:47ONCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s2;s6s7;s2;s5;s5;s9;s10;s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
