<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000191982</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Oct-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="-0.96537"
                        y3="3.49809"
                        z3="-1.25015"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.04179"
                        y3="1.82105"
                        z3="-0.07352"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.30255"
                        y3="1.17959"
                        z3="0.40013"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.27487"
                        y3="1.23517"
                        z3="0.33036"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.10899"
                        y3="0.64783"
                        z3="-0.81271"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.45021"
                        y3="-0.15279"
                        z3="-0.33296"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.12851"
                        y3="2.15582"
                        z3="1.2437"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.3975"
                        y3="1.1625"
                        z3="1.85356"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.14651"
                        y3="-0.34703"
                        z3="-0.37281"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.86406"
                        y3="-0.64438"
                        z3="-0.19234"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.0691"
                        y3="2.97609"
                        z3="-0.86279"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.48116"
                        y3="0.0489"
                        z3="-0.19774"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.17373"
                        y3="-1.6683"
                        z3="0.71531"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.78255"
                        y3="-1.68152"
                        z3="-0.13199"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.88463"
                        y3="-0.0794"
                        z3="-0.97428"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.43982"
                        y3="-0.8815"
                        z3="0.2130"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.4900"
                        y3="-2.12361"
                        z3="0.8355"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.74511"
                        y3="-2.60684"
                        z3="0.27902"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.19791"
                        y3="-0.53724"
                        z3="-0.84843"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.07495"
                        y3="-2.20977"
                        z3="0.45301"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.50408"
                        y3="-1.56048"
                        z3="0.0554"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.01788"
                        y3="0.30387"
                        z3="1.04675"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.07433"
                        y3="1.92921"
                        z3="-0.06721"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.5779"
                        y3="1.48479"
                        z3="-1.36577"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.4176"
                        y3="0.17704"
                        z3="-1.54369"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.7338"
                        y3="-0.87996"
                        z3="0.09483"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.18631"
                        y3="-0.08147"
                        z3="-1.40988"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.53603"
                        y3="2.56568"
                        z3="2.07136"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.51075"
                        y3="3.00356"
                        z3="0.66679"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.99775"
                        y3="1.64618"
                        z3="1.68067"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.27338"
                        y3="2.15235"
                        z3="2.30917"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.66151"
                        y3="0.49299"
                        z3="2.30993"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.39254"
                        y3="0.79307"
                        z3="2.13789"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.06942"
                        y3="3.36279"
                        z3="-1.10751"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.77331"
                        y3="1.0803"
                        z3="-0.38353"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.39142"
                        y3="-2.11008"
                        z3="1.3279"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.75117"
                        y3="-1.99895"
                        z3="-0.26996"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.65248"
                        y3="0.7192"
                        z3="-1.67829"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.47496"
                        y3="-0.56989"
                        z3="0.34525"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.72492"
                        y3="-2.9197"
                        z3="1.53993"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.45865"
                        y3="-3.64143"
                        z3="0.46259"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.98592"
                        y3="-0.09521"
                        z3="-1.4565"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.82295"
                        y3="-2.93245"
                        z3="0.77192"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.52753"
                        y3="-1.91586"
                        z3="0.15032"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
               </bondArray>
               <formula concise="C 19 H 23 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.20939999999985</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/C19H23NO/c1-16(13-18-9-5-3-6-10-18)20(15-21)17(2)14-19-11-7-4-8-12-19/h3-12,15-17H,13-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,20,21,16,18,17,19,12,14,13,15,5,6,11,3,4,9,10,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,18.3,19.3,21.1/rA:44O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s4;s5;s6;s1s2;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/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-9239.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=000191982.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">000191982</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">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 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="44">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">11 3 4 11 5 7 22 6 8 23 9 24 25 10 26 27 28 29 30 31 32 33 12 14 13 15 34 16 35 17 36 18 37 19 38 20 39 21 40 20 41 21 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.2217 1.4917 1.4967 1.3992 1.5505 1.5319 1.1252 1.5483 1.5299 1.1309 1.5032 1.1074 1.1109 1.5035 1.1068 1.1111 1.0973 1.0944 1.0983 1.0967 1.0946 1.0988 1.4031 1.404 1.4029 1.4043 1.1 1.3976 1.088 1.398 1.0874 1.397 1.0879 1.3965 1.0896 1.3982 1.0891 1.3979 1.0886 1.3987 1.0891 1.3992 1.0891 1.0879 1.0875</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">3 3 4 2 2 2 5 5 7 2 2 2 6 6 8 3 3 3 9 9 24 4 4 4 10 10 26 3 3 3 28 28 29 4 4 4 31 31 32 5 5 12 6 6 13 1 1 2 9 9 16 10 10 17 9 9 18 10 10 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">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 10 10 10 11 11 11 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">4 11 11 5 7 22 7 22 22 6 8 23 8 23 23 9 24 25 24 25 25 10 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 12 14 14 13 15 15 2 34 34 16 35 35 17 36 36 18 37 37 19 38 38 20 39 39 21 40 40 20 41 41 21 42 42 18 43 43 19 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">119.308 121.1693 119.5073 109.7965 110.885 107.6567 111.6455 108.3118 108.4165 109.5687 110.9647 106.6668 112.0184 108.6325 108.8147 110.9187 110.5907 109.6553 110.7387 109.9778 104.787 111.0716 110.4922 109.3183 110.9605 109.5727 105.2518 111.2389 113.0592 110.4936 107.2705 107.4915 107.0227 111.2036 112.9704 110.2543 107.6222 107.3637 107.1784 120.4163 120.0204 119.5632 120.4463 119.9858 119.5678 120.9983 123.3149 115.6852 120.0842 120.1084 119.8073 120.0773 120.1456 119.777 120.0927 120.0882 119.8183 120.0893 119.9848 119.9257 120.2544 119.8122 119.9334 120.2562 119.7999 119.9439 120.2413 119.8394 119.9192 120.2494 119.8055 119.9451 119.7642 120.1294 120.1062 119.7597 120.1555 120.0848</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="112">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">4 4 4 11 11 11 3 3 3 11 11 11 3 3 4 4 2 2 2 7 7 7 22 22 22 2 2 2 5 5 5 22 22 22 2 2 2 8 8 8 23 23 23 2 2 2 6 6 6 23 23 23 3 3 24 24 25 25 4 4 26 26 27 27 5 5 14 14 5 5 12 12 6 6 15 15 6 6 13 13 9 9 35 35 10 10 36 36 9 9 37 37 10 10 38 38 12 12 39 39 13 13 40 40 14 14 41 41 15 15 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">3 3 3 3 3 3 4 4 4 4 4 4 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="112">5 7 22 5 7 22 6 8 23 6 8 23 1 34 1 34 9 24 25 9 24 25 9 24 25 28 29 30 28 29 30 28 29 30 10 26 27 10 26 27 10 26 27 31 32 33 31 32 33 31 32 33 12 14 12 14 12 14 13 15 13 15 13 15 16 35 16 35 18 37 18 37 17 36 17 36 19 38 19 38 20 39 20 39 21 40 21 40 20 41 20 41 21 42 21 42 18 43 18 43 19 44 19 44 16 43 16 43 17 44 17 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="112">116.6963 -119.459 -1.0144 -64.7384 59.1064 177.551 -67.2534 56.9612 175.3354 114.1571 -121.6283 -3.2541 179.924 0.3775 -1.5135 178.9401 -162.8691 73.8622 -41.2062 73.7313 -49.5375 -164.6059 -45.5668 -168.8356 76.096 54.4268 -66.3453 173.7357 177.2073 56.4351 -63.4839 -63.5566 175.6713 55.7523 -168.0294 68.38 -46.9988 68.3733 -55.2172 -170.5961 -51.8568 -175.4474 69.1738 57.3113 -63.8283 176.2817 -179.8791 58.9813 -60.9086 -59.7551 179.1052 59.2153 -98.5381 81.349 24.6455 -155.4674 139.9882 -40.1247 -105.8646 74.2421 17.4577 -162.4356 133.2545 -46.6389 179.9242 -0.2195 0.0366 179.8929 -179.8941 0.4247 -0.006 -179.6872 -179.7138 0.3174 0.18 -179.7888 179.7994 -0.3701 -0.0949 179.7357 -0.0745 179.8569 -179.9312 0.0001 -0.1313 179.8846 179.8376 -0.1465 0.0131 -179.8685 179.6952 -0.1864 -0.0394 179.9468 -179.8701 0.1161 0.0813 179.9535 -179.85 0.0222 -0.0035 -179.9929 179.9806 -0.0088 -0.0505 -179.9228 179.8309 -0.0413 0.089 -179.9217 -179.8972 0.0922</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">245</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</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">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 14878 NPrTT= 75201 LenC2= 12931 LenP2D= 40871.</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= 256 RedAO= T EigKep= 9.96D-04 NBF= 256</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256</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 9 out of a maximum of 245</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="126">0.00185 0.00234 0.00324 0.00348 0.00383 0.00481 0.00591 0.00721 0.01085 0.01505 0.01511 0.01723 0.02044 0.02057 0.02074 0.02080 0.02085 0.02087 0.02104 0.02105 0.02108 0.02110 0.02113 0.02115 0.02116 0.02117 0.02120 0.02122 0.03654 0.03701 0.04076 0.04169 0.04852 0.05254 0.05354 0.05451 0.05484 0.05529 0.05606 0.05689 0.05957 0.06084 0.07733 0.09083 0.09352 0.12816 0.12860 0.14875 0.15858 0.15930 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16011 0.16031 0.16052 0.16078 0.17451 0.18129 0.18588 0.19590 0.21969 0.21995 0.21999 0.22001 0.22035 0.22551 0.23294 0.23479 0.24502 0.24965 0.25043 0.25083 0.26037 0.27678 0.27944 0.29596 0.30052 0.30718 0.31263 0.32034 0.32191 0.32456 0.32506 0.32919 0.32960 0.33067 0.33621 0.33846 0.33918 0.34031 0.34115 0.34318 0.34393 0.34797 0.34873 0.34918 0.34925 0.34947 0.34990 0.35045 0.35053 0.35082 0.35104 0.35222 0.41577 0.41595 0.41636 0.41670 0.44031 0.45202 0.45230 0.45486 0.45773 0.45882 0.45914 0.46092 0.48256 0.82506</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.94110954D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00089819 0.00000032</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000020 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="235">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="235">2.39532 2.82324 2.81990 2.61265 2.96051 2.91929 2.08910 2.95217 2.91540 2.09006 2.87567 2.09114 2.09097 2.87643 2.09451 2.09222 2.08591 2.08879 2.08584 2.08602 2.09143 2.08566 2.68027 2.68380 2.67924 2.68423 2.10193 2.67155 2.07336 2.67244 2.07382 2.66888 2.07505 2.66809 2.07386 2.67162 2.07092 2.67120 2.07120 2.67349 2.07107 2.67427 2.07100 2.07051 2.07067 2.09931 2.10729 2.07597 1.94205 1.95592 1.84688 1.96582 1.86431 1.88133 1.93245 1.95389 1.81976 1.97077 1.88186 1.89708 1.96917 1.90339 1.87585 1.92153 1.92164 1.86905 1.96705 1.91165 1.87288 1.91593 1.91764 1.87611 1.92825 1.94544 1.92358 1.88461 1.89565 1.88481 1.92849 1.95954 1.91405 1.89250 1.89070 1.87659 2.11877 2.09836 2.06593 2.11956 2.09555 2.06803 2.18804 2.12279 1.97235 2.11052 2.08265 2.08999 2.11017 2.08361 2.08940 2.11096 2.08450 2.08760 2.10836 2.08483 2.08998 2.09657 2.09232 2.09428 2.09591 2.09261 2.09466 2.09611 2.09341 2.09364 2.09783 2.09133 2.09402 2.08626 2.09867 2.09823 2.08607 2.09872 2.09839 2.01969 -2.04493 0.00109 -1.08377 1.13479 -3.10237 -1.17203 1.04391 3.09161 1.93211 -2.13514 -0.08743 3.10743 -0.03580 0.00346 -3.13976 -2.90477 1.23745 -0.78306 1.16527 -0.97570 -2.99621 -0.89694 -3.03790 1.22477 0.98360 -1.11188 3.07868 -3.09385 1.09385 -0.99878 -1.04168 -3.13717 1.05339 -2.96010 1.18478 -0.84674 1.11649 -1.02181 -3.05333 -0.97959 -3.11789 1.13377 0.99766 -1.11749 3.08068 -3.09042 1.07762 -1.00740 -1.00309 -3.11823 1.07993 -1.78346 1.34148 0.34733 -2.81092 2.40414 -0.75412 -1.91240 1.21859 0.22350 -2.92870 2.28314 -0.86906 3.12146 -0.02632 -0.00377 3.13163 -3.12075 0.03845 0.00468 -3.11930 3.13064 -0.01405 -0.00051 3.13798 -3.12993 0.01906 0.00137 -3.13282 -0.00039 3.13663 -3.13576 0.00126 -0.00105 3.13830 -3.13953 -0.00019 -0.00143 -3.13471 3.12252 -0.01076 -0.00067 -3.13859 3.13350 -0.00442 0.00372 3.13797 -3.13330 0.00095 0.00176 3.13965 -3.13758 0.00031 -0.00282 -3.13707 3.13046 -0.00379 -0.00091 -3.13880 3.13701 -0.00089</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">0.000058 0.000009 0.003323 0.000898</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">-6.230985e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">11 3 4 11 5 7 22 6 8 23 9 24 25 10 26 27 28 29 30 31 32 33 12 14 13 15 34 16 35 17 36 18 37 19 38 20 39 21 40 20 41 21 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.2676 1.494 1.4922 1.3826 1.5666 1.5448 1.1055 1.5622 1.5428 1.106 1.5217 1.1066 1.1065 1.5221 1.1084 1.1072 1.1038 1.1053 1.1038 1.1039 1.1067 1.1037 1.4183 1.4202 1.4178 1.4204 1.1123 1.4137 1.0972 1.4142 1.0974 1.4123 1.0981 1.4119 1.0974 1.4138 1.0959 1.4135 1.096 1.4147 1.096 1.4152 1.0959 1.0957 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">3 3 4 2 2 2 5 5 7 2 2 2 6 6 8 3 3 3 9 9 24 4 4 4 10 10 26 3 3 3 28 28 29 4 4 4 31 31 32 5 5 12 6 6 13 1 1 2 9 9 16 10 10 17 9 9 18 10 10 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">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 10 10 10 11 11 11 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">4 11 11 5 7 22 7 22 22 6 8 23 8 23 23 9 24 25 24 25 25 10 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 12 14 14 13 15 15 2 34 34 16 35 35 17 36 36 18 37 37 19 38 38 20 39 39 21 40 40 20 41 41 21 42 42 18 43 43 19 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">120.2815 120.739 118.9441 111.271 112.0658 105.8187 112.633 106.8169 107.7922 110.7213 111.9498 104.2648 112.9167 107.8229 108.6948 112.8253 109.0562 107.4784 110.0956 110.1017 107.0887 112.7035 109.5298 107.3081 109.7748 109.8726 107.4929 110.4806 111.4658 110.2133 107.9803 108.6128 107.9919 110.4945 112.2734 109.6669 108.4325 108.3294 107.5206 121.3969 120.2273 118.3692 121.4419 120.066 118.4894 125.3655 121.627 113.0074 120.9241 119.3273 119.7476 120.9038 119.3821 119.7139 120.9489 119.4328 119.6107 120.7999 119.4518 119.747 120.1248 119.8813 119.9934 120.087 119.8975 120.0154 120.0981 119.9436 119.9567 120.1969 119.8244 119.9784 119.5342 120.2448 120.2197 119.523 120.248 120.2286</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="111">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">4 4 4 11 11 11 3 3 3 11 11 11 3 3 4 4 2 2 2 7 7 7 22 22 22 2 2 2 5 5 5 22 22 22 2 2 2 8 8 8 23 23 23 2 2 2 6 6 6 23 23 23 3 3 24 24 25 25 4 4 26 26 27 27 5 5 14 14 5 5 12 12 6 6 15 15 6 6 13 13 9 9 35 35 10 10 36 36 9 9 37 37 10 10 38 38 12 12 39 39 13 13 40 40 14 14 41 41 15 15 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">3 3 3 3 3 3 4 4 4 4 4 4 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="111">5 7 22 5 7 22 6 8 23 6 8 23 1 34 1 34 9 24 25 9 24 25 9 24 25 28 29 30 28 29 30 28 29 30 10 26 27 10 26 27 10 26 27 31 32 33 31 32 33 31 32 33 12 14 12 14 12 14 13 15 13 15 13 15 16 35 16 35 18 37 18 37 17 36 17 36 19 38 19 38 20 39 20 39 21 40 21 40 20 41 20 41 21 42 21 42 18 43 18 43 19 44 19 44 16 43 16 43 17 44 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="111">115.7196 -117.166 0.0627 -62.0956 65.0188 -177.7525 -67.1526 59.8116 177.1363 110.7016 -122.3342 -5.0095 178.0424 -2.0511 0.1984 -179.8951 -166.4308 70.9008 -44.8658 66.7648 -55.9036 -171.6701 -51.3907 -174.0591 70.1743 56.3563 -63.7062 176.3951 -177.2646 62.6728 -57.2258 -59.6838 -179.7464 60.355 -169.6013 67.883 -48.5145 63.9701 -58.5455 -174.9431 -56.1263 -178.6419 64.9605 57.1618 -64.0272 176.5098 -177.0677 61.7433 -57.7197 -57.4727 -178.6617 61.8753 -102.1846 76.861 19.9008 -161.0536 137.7468 -43.2076 -109.5725 69.82 12.8055 -167.802 130.8141 -49.7935 178.8467 -1.5082 -0.2161 179.429 -178.8059 2.2031 0.2682 -178.7227 179.3723 -0.8053 -0.0294 179.793 -179.3317 1.0923 0.0786 -179.4975 -0.0223 179.7158 -179.666 0.0721 -0.0601 179.8111 -179.8819 -0.0107 -0.0819 -179.6058 178.9073 -0.6166 -0.0384 -179.8279 179.5364 -0.2532 0.213 179.7923 -179.5248 0.0545 0.1007 179.8888 -179.7703 0.0178 -0.1614 -179.7409 179.3624 -0.217 -0.052 -179.8402 179.7372</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.96537"
                                 y3="3.498088"
                                 z3="-1.250154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.041793"
                                 y3="1.821046"
                                 z3="-0.073517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.30255"
                                 y3="1.179592"
                                 z3="0.400131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.274871"
                                 y3="1.235168"
                                 z3="0.33036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.108989"
                                 y3="0.647827"
                                 z3="-0.812714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.450205"
                                 y3="-0.15279"
                                 z3="-0.332962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.128505"
                                 y3="2.155816"
                                 z3="1.243698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.397504"
                                 y3="1.162503"
                                 z3="1.853562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.14651"
                                 y3="-0.347034"
                                 z3="-0.37281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.864063"
                                 y3="-0.644377"
                                 z3="-0.192338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.069103"
                                 y3="2.976092"
                                 z3="-0.862794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.481163"
                                 y3="0.048901"
                                 z3="-0.197743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.17373"
                                 y3="-1.668296"
                                 z3="0.715311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.78255"
                                 y3="-1.681516"
                                 z3="-0.131991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.88463"
                                 y3="-0.0794"
                                 z3="-0.974275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.439825"
                                 y3="-0.881498"
                                 z3="0.2130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.490004"
                                 y3="-2.123608"
                                 z3="0.835503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.745105"
                                 y3="-2.60684"
                                 z3="0.279016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.197914"
                                 y3="-0.537243"
                                 z3="-0.848428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.07495"
                                 y3="-2.209768"
                                 z3="0.453005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.504083"
                                 y3="-1.560484"
                                 z3="0.0554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.017882"
                                 y3="0.303871"
                                 z3="1.04675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.074334"
                                 y3="1.929211"
                                 z3="-0.067208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.577895"
                                 y3="1.484792"
                                 z3="-1.365772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.417597"
                                 y3="0.177036"
                                 z3="-1.543693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.733797"
                                 y3="-0.879962"
                                 z3="0.094827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.18631"
                                 y3="-0.081471"
                                 z3="-1.409883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.536031"
                                 y3="2.565675"
                                 z3="2.071355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.510753"
                                 y3="3.00356"
                                 z3="0.666787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.997754"
                                 y3="1.64618"
                                 z3="1.680669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.273383"
                                 y3="2.152346"
                                 z3="2.30917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.661505"
                                 y3="0.492988"
                                 z3="2.309931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.39254"
                                 y3="0.793071"
                                 z3="2.137889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.069415"
                                 y3="3.362788"
                                 z3="-1.10751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.773312"
                                 y3="1.0803"
                                 z3="-0.383529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.391424"
                                 y3="-2.110079"
                                 z3="1.327903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.751167"
                                 y3="-1.99895"
                                 z3="-0.269959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.652476"
                                 y3="0.719202"
                                 z3="-1.678287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.474955"
                                 y3="-0.569891"
                                 z3="0.345246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.724916"
                                 y3="-2.9197"
                                 z3="1.539926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.458647"
                                 y3="-3.641432"
                                 z3="0.462586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.985918"
                                 y3="-0.095205"
                                 z3="-1.456495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.822954"
                                 y3="-2.932445"
                                 z3="0.77192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.527526"
                                 y3="-1.915863"
                                 z3="0.150315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 23 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.20939999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H23NO/c1-16(13-18-9-5-3-6-10-18)20(15-21)17(2)14-19-11-7-4-8-12-19/h3-12,15-17H,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,20,21,16,18,17,19,12,14,13,15,5,6,11,3,4,9,10,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,18.3,19.3,21.1/rA:44O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s4;s5;s6;s1s2;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 2.282832 0.000000 3.639001 1.491749 0.000000 2.777521 1.496654 2.578964 0.000000 4.215095 2.489208 1.550520 3.619682 0.000000 3.795420 2.487850 3.144889 1.548278 3.679540 0.000000 4.194408 2.490280 1.531933 3.642080 2.550145 4.541221 0.000000 3.908292 2.493770 3.066439 1.529857 4.435021 2.552187 3.713670 0.000000 5.697566 3.798607 2.515594 4.748307 1.503234 4.600990 3.148601 5.280483 0.000000 4.678037 3.812667 4.586780 2.516234 5.175510 1.503472 5.901611 3.098599 6.020629 0.000000 1.221745 1.399227 2.518687 2.502139 3.095878 3.518369 3.057989 3.580312 4.555621 4.707523 0.000000 6.532165 4.781625 3.426295 5.900682 2.522719 5.936336 3.471576 6.325084 1.403108 7.377873 5.336386 0.000000 5.952431 4.810129 5.314780 3.490552 5.967110 2.523128 6.558713 3.530441 6.547914 1.402901 5.880197 7.898090 0.000000 6.490415 4.447821 3.264888 5.018314 2.518513 4.504843 4.128609 5.431732 1.404031 5.741388 5.439686 2.425686 6.016259 0.000000 4.625647 4.454195 5.511886 3.200157 6.039738 2.518550 6.787738 3.965448 7.061892 1.404344 4.998046 8.402735 2.425834 6.908510 0.000000 7.896082 6.043557 4.626030 7.041391 3.805968 6.949935 4.610038 7.322462 2.426545 8.317156 6.699477 1.397635 8.663989 2.796455 9.433899 0.000000 6.955320 6.076495 6.682392 4.676925 7.344670 3.806549 7.892069 4.625854 7.933006 2.426575 7.048164 9.288123 1.397974 7.349934 2.796526 10.026557 0.000000 7.861112 5.783163 4.507528 6.321694 3.802842 5.778246 5.121220 6.567615 2.426915 6.910466 6.781287 2.796791 6.995820 1.397019 8.134590 2.419347 8.268023 0.000000 5.861716 5.797978 6.838308 4.463323 7.402466 3.802477 8.081211 4.963165 8.360132 2.426683 6.331287 9.718616 2.796763 8.093853 1.396486 10.696104 2.419362 9.248349 0.000000 8.483268 6.469726 5.071643 7.225154 4.308691 6.886694 5.325886 7.431449 2.805464 8.117564 7.326867 2.424385 8.270594 2.424122 9.319317 1.398227 9.572987 1.398723 10.489175 0.000000 6.920516 6.496777 7.345550 5.077155 7.974279 4.308869 8.572009 5.245192 8.745775 2.805411 7.244584 10.117279 2.424387 8.289635 2.424143 10.966083 1.397865 9.310872 1.399166 10.606394 0.000000 4.405914 2.123574 1.125184 2.576285 2.183215 2.864192 2.168403 2.687431 2.640054 4.183779 3.418670 3.688914 4.644234 2.906070 5.316584 4.653366 6.022797 4.061945 6.552503 4.809440 6.855262 0.000000 2.256222 2.118899 3.490513 1.130883 4.438233 2.189724 4.408365 2.176074 5.703674 2.694937 2.514605 6.821081 3.842273 6.052344 2.852098 8.027527 4.803716 7.386576 4.055916 8.277320 4.894505 3.666665 0.000000 4.076942 2.866148 2.199560 4.216987 1.107365 4.469224 2.731585 5.125600 2.159834 5.960303 2.961587 2.654902 6.881429 3.404351 6.660645 4.035157 8.235372 4.561706 8.051054 4.815912 8.752817 3.106200 4.850465 0.000000 4.098058 2.599427 2.190161 3.446897 1.110854 3.130326 3.491491 4.520761 2.152848 4.564372 3.180688 3.348647 5.439543 2.703741 5.338877 4.514951 6.771505 4.060730 6.690185 4.802069 7.313394 2.624167 4.176566 1.757320 0.000000 4.585839 2.815195 2.912333 2.195908 3.352492 1.106808 4.327658 2.775846 3.944551 2.162405 4.053497 5.305110 2.638133 3.613673 3.422225 6.174753 4.025462 4.803811 4.575536 5.969775 4.818744 2.318620 3.116849 4.323507 2.903530 0.000000 3.589926 2.629388 3.325786 2.183993 3.427460 1.111074 4.799473 3.498878 4.463113 2.148054 3.350233 5.797114 3.314257 4.465983 2.733256 6.868730 4.486254 5.792126 4.076264 6.870471 4.793506 3.322950 2.575695 4.077299 2.620126 1.762529 0.000000 4.261317 2.718032 2.183742 3.564054 3.510595 4.699830 1.097281 3.259134 4.129341 5.898268 3.305987 4.489628 6.476667 4.944408 6.756911 5.529565 7.734973 5.903169 7.968642 6.160183 8.405502 2.536543 4.244205 3.750684 4.334535 4.575062 5.151460 0.000000 4.000331 2.835869 2.204023 4.191819 2.810661 5.162483 1.094354 4.480223 3.565309 6.552418 2.881324 3.655125 7.358121 4.760447 7.286882 4.886621 8.679108 5.757654 8.617233 5.813742 9.243478 3.108272 4.766130 2.538200 3.751060 5.092739 5.243877 1.764834 0.000000 5.265514 3.441722 2.175132 4.499732 2.829058 5.203397 1.098302 4.425170 2.865625 6.566255 4.100593 2.877540 7.071413 3.795472 7.575854 3.808795 8.425683 4.539972 8.850573 4.548652 9.230679 2.474579 5.372267 3.079469 3.879664 4.777108 5.481120 1.770520 1.762841 0.000000 3.817680 2.741650 3.350539 2.181033 4.842538 3.510809 3.564840 1.096710 5.742419 4.075471 3.541494 6.619962 4.555108 6.091663 4.751875 7.659328 5.549966 7.208093 5.710189 7.923050 6.063284 3.203195 2.517635 5.364995 5.097821 3.793331 4.339225 2.849597 4.212086 4.346703 0.000000 4.668743 2.817657 2.824230 2.201307 4.177382 2.832660 3.418480 1.094631 4.733256 3.522245 4.094603 5.738700 3.677667 4.748996 4.637043 6.596405 4.865996 5.757757 5.622776 6.607570 5.722781 2.109913 3.116025 4.998818 4.390092 2.607087 3.800321 3.030200 4.366476 3.887930 1.768577 0.000000 4.564293 3.445726 4.101572 2.170667 5.384321 2.808514 4.805882 1.098826 6.187449 2.778228 4.453018 7.297723 2.948273 6.169076 3.559930 8.237434 3.821332 7.258477 4.307894 8.223094 4.422407 3.613984 2.500904 6.120404 5.333919 3.118424 3.847922 4.310478 5.576082 5.476506 1.769033 1.765256 0.000000 2.044261 2.121819 2.663396 3.477055 2.922094 4.394053 2.847215 4.437893 4.314729 5.689214 1.100020 4.842473 6.829258 5.415854 6.033985 6.233634 8.048787 6.687169 7.386256 7.037961 8.294688 3.741720 3.608397 2.422618 3.234270 4.764254 4.128274 3.310333 2.314007 3.799892 4.315967 4.786516 5.396406 0.000000 6.287226 4.799175 3.559518 6.092137 2.733103 6.344701 3.286275 6.564320 2.164228 7.832022 5.094439 1.087957 8.480431 3.413800 8.755218 2.156093 9.877251 3.884736 10.112266 3.408126 10.620322 4.092896 6.907312 2.438908 3.663699 5.865126 6.157939 4.325827 3.149804 2.780960 6.705403 6.094005 7.601939 4.410528 0.000000 6.334946 4.830970 5.032707 3.665032 5.695788 2.734108 6.215682 3.460345 6.055532 2.163978 6.059908 7.363507 1.087402 5.393048 3.413700 8.005053 2.155616 6.245312 3.884149 7.518120 3.407340 4.186833 4.285177 6.698740 5.290142 2.404452 3.614280 6.151447 7.114613 6.578538 4.514551 3.276119 3.014027 6.918158 8.027513 0.000000 6.209491 4.189620 3.279239 4.469542 2.725445 3.696087 4.437975 4.941483 2.164806 4.810534 5.285058 3.413471 5.033359 1.087911 5.995243 3.884346 6.339543 2.155619 7.124671 3.408028 7.275765 2.752165 5.486895 3.744428 2.543341 2.749591 3.688485 5.134573 5.145830 4.318090 5.747440 4.322797 5.546478 5.469416 4.316021 4.441461 0.000000 3.889222 4.175760 5.392964 3.154978 5.826559 2.724017 6.634877 4.213712 7.004808 2.165407 4.428175 8.294420 3.414477 7.040173 1.089630 9.423860 3.886150 8.343728 2.157707 9.449298 3.410438 5.423151 2.559342 6.285007 5.100755 3.770934 2.606740 6.662573 6.978757 7.507825 4.859403 4.990287 4.019464 5.441561 8.532332 4.316510 6.210563 0.000000 8.628568 6.875865 5.460538 7.957277 4.678180 7.965055 5.208486 8.200721 3.412304 9.354774 7.420802 2.157069 9.718054 3.885527 10.454794 1.089074 11.085338 3.406703 11.733789 2.158894 12.023420 5.570926 8.916612 4.726138 5.450033 7.219762 7.874898 6.099524 5.346760 4.334196 8.444188 7.477885 9.148973 6.840784 2.479886 9.052650 4.973415 10.407752 0.000000 7.943975 6.913710 7.377918 5.534328 8.060051 4.678379 8.533346 5.275834 8.499207 3.411833 7.969695 9.827715 2.156891 7.790408 3.885176 10.451649 1.088650 8.569074 3.406474 9.885483 2.158330 6.604117 5.755033 9.009644 7.538498 4.709339 5.410975 8.340936 9.391607 8.972553 6.183079 5.361964 4.425179 8.947226 10.484084 2.479037 6.786981 4.974800 11.505910 0.000000 8.571940 6.465366 5.281565 6.797419 4.673939 6.074566 5.998958 6.970998 3.412971 7.027654 7.552302 3.885889 6.924273 2.156826 8.287120 3.406552 8.100859 1.089099 9.289284 2.159210 9.210140 4.675895 7.869347 5.513328 4.771974 5.033642 6.144517 6.694234 6.715364 5.445639 7.705183 6.122235 7.530461 7.565232 4.973832 6.108776 2.479891 8.612000 4.306535 8.285666 0.000000 6.177397 6.474407 7.628495 5.211210 8.154390 4.673150 8.843189 5.795848 9.199947 3.412574 6.815323 10.543482 3.885841 9.008703 2.155968 11.573810 3.406675 10.198682 1.089079 11.421925 2.159869 7.448403 4.618319 8.708818 7.409032 5.532379 4.799854 8.723860 9.289999 9.673706 6.437368 6.548382 5.159554 7.864937 10.876309 4.973226 8.055718 2.481411 12.599403 4.306557 10.269294 0.000000 9.566707 7.532082 6.122183 8.242760 5.396568 7.864228 6.305706 8.370995 3.893342 9.034894 8.407729 3.410143 9.085241 3.409683 10.267729 2.159991 10.344823 2.160192 11.393948 1.087878 11.432298 5.799827 9.311659 5.883206 5.868399 6.903776 7.875157 7.091937 6.798374 5.456316 8.864324 7.493149 9.123578 8.109152 4.305686 8.274141 4.305389 10.446139 2.487733 10.575801 2.487629 12.347681 0.000000 7.887316 7.561120 8.423440 6.127952 9.060316 5.396404 9.628132 6.220491 9.814370 3.892949 8.274849 11.188060 3.410052 9.317303 3.409135 12.012133 2.159661 10.296648 2.160081 11.610144 1.087538 7.916059 5.887515 9.837259 8.388973 5.885870 5.858993 9.423138 10.303298 10.284021 6.986916 6.699008 5.327934 9.335941 11.703458 4.304855 8.289770 4.307350 13.073414 2.487591 10.138972 2.487966 12.407828 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4841220 0.1539488 0.1271817</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-9.91675 -9.91054 -9.90856 -9.90796 -9.90691 -9.90668 -9.90612 -9.90597 -9.90194 -9.90132 -9.90125 -9.90032 -9.90013 -9.89838 -9.89123 -9.88526 -0.96014 -0.85195 -0.79205 -0.78539 -0.73885 -0.71770 -0.68509 -0.68427 -0.67763 -0.67181 -0.62828 -0.62035 -0.58096 -0.56841 -0.55381 -0.54753 -0.53190 -0.52364 -0.48164 -0.47013 -0.46715 -0.45609 -0.43758 -0.42303 -0.41679 -0.41377 -0.40524 -0.39860 -0.39510 -0.38474 -0.38108 -0.37446 -0.36826 -0.36373 -0.35909 -0.35097 -0.34654 -0.33822 -0.33592 -0.33008 -0.32790 -0.31586 -0.31499 -0.30869 -0.30528 -0.30081 -0.29970 -0.29312 -0.28812 -0.23423 -0.22922 -0.22745 -0.22043 -0.19936 -0.19438</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="180">-0.04252 -0.04048 -0.03566 -0.03317 -0.01511 0.06009 0.07070 0.08176 0.08627 0.09038 0.09430 0.10007 0.10749 0.10903 0.11226 0.12072 0.12550 0.12863 0.13213 0.13579 0.13705 0.14276 0.14495 0.14532 0.15197 0.15541 0.15901 0.16851 0.17665 0.17936 0.18381 0.18833 0.19122 0.20139 0.20537 0.20739 0.21666 0.21877 0.22313 0.22996 0.23401 0.23908 0.24822 0.26537 0.26614 0.27060 0.28043 0.28491 0.28656 0.29018 0.29337 0.30186 0.30836 0.32030 0.32199 0.32517 0.33175 0.33805 0.34382 0.35000 0.35419 0.35668 0.36325 0.36841 0.37111 0.37508 0.37768 0.37842 0.38096 0.39968 0.40176 0.40718 0.40827 0.41162 0.41622 0.42254 0.42535 0.42905 0.43742 0.44184 0.45020 0.45934 0.46862 0.47950 0.48643 0.49222 0.49962 0.50443 0.50900 0.52538 0.52824 0.54114 0.54808 0.56706 0.58290 0.58780 0.60196 0.60772 0.61670 0.62090 0.64527 0.64901 0.65901 0.66421 0.67346 0.68473 0.70912 0.72686 0.73995 0.76074 0.76120 0.77974 0.79145 0.79950 0.83640 0.86487 0.88998 0.89780 0.90352 0.91455 0.91782 0.92667 0.93600 0.95422 0.95725 0.98135 1.00210 1.01399 1.02399 1.03541 1.04059 1.05214 1.07934 1.09792 1.10652 1.11285 1.11870 1.12768 1.13672 1.15528 1.16409 1.17163 1.18434 1.19349 1.21471 1.23272 1.25027 1.28201 1.28279 1.29605 1.32928 1.34872 1.37016 1.42317 1.44867 1.47341 1.49912 1.53924 1.67758 22.31039 22.33812 22.45302 22.50809 22.53309 22.55334 22.56035 22.56261 22.57465 22.63921 22.64552 22.65418 22.67134 22.68412 22.69216 22.70366 22.71277 22.79497 22.79986 31.50654 41.55717</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="256">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</array>
                     <array dataType="xsd:string"
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                            size="256">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S</array>
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="256">1.13243 0.85928 0.96836 0.84271 1.13606 1.17974 1.09580 0.26676 0.38430 0.38086 1.15925 0.83105 0.82022 0.70908 0.93632 1.02568 1.10086 0.07054 0.15037 0.31027 1.17440 0.81409 0.73332 0.56807 0.80281 0.89177 0.88173 0.00670 0.12492 0.05167 1.17440 0.81409 0.73350 0.57618 0.80774 0.88276 0.88460 0.09694 0.08327 0.03741 1.17425 0.81404 0.72070 0.71127 0.90267 0.90520 0.87801 0.15518 0.20016 0.14023 1.17425 0.81406 0.72249 0.69492 0.88520 0.88173 0.91903 0.11794 0.11817 0.24830 1.17421 0.81424 0.72442 0.70188 0.91799 0.89992 0.91098 0.20800 0.17544 0.20452 1.17420 0.81429 0.72570 0.69076 0.93282 0.93068 0.86692 0.22233 0.23295 0.13020 1.17437 0.81391 0.75708 0.37226 0.91433 0.90924 0.77335 -0.19120 -0.19887 0.16381 1.17437 0.81390 0.75624 0.38178 0.90413 0.85033 0.84192 -0.18738 -0.04078 -0.01513 1.17447 0.81422 0.79406 0.37086 0.94219 0.82146 0.78092 0.09992 0.13180 0.15031 1.17436 0.81401 0.75262 0.53688 0.91668 0.93245 0.78199 0.06341 0.21546 0.24012 1.17436 0.81400 0.75220 0.53808 0.93024 0.85245 0.84813 0.15147 0.17242 0.20941 1.17435 0.81401 0.75185 0.53472 0.93336 0.91470 0.78482 0.21938 0.04691 0.23679 1.17435 0.81402 0.75180 0.54111 0.92048 0.86188 0.85091 0.03426 0.23442 0.21826 1.17439 0.81411 0.75600 0.51024 0.93774 0.91515 0.76797 0.15822 -0.02168 0.22459 1.17439 0.81411 0.75576 0.50795 0.91839 0.85667 0.84633 -0.01745 0.19538 0.18415 1.17439 0.81411 0.75590 0.51121 0.91705 0.93535 0.76840 -0.02701 0.15798 0.22608 1.17439 0.81411 0.75570 0.51391 0.93104 0.84714 0.84283 0.08703 0.11116 0.16082 1.17438 0.81415 0.75504 0.52196 0.92402 0.92146 0.77714 0.06100 0.06176 0.23400 1.17438 0.81415 0.75493 0.52057 0.93602 0.84836 0.83838 0.13493 0.11371 0.11109 0.51146 0.25657 0.49952 0.21764 0.51359 0.26781 0.51033 0.25740 0.51605 0.28206 0.50989 0.26502 0.51246 0.24623 0.51507 0.27728 0.51246 0.24160 0.51278 0.25235 0.51674 0.28195 0.51072 0.23876 0.51880 0.31236 0.52031 0.23888 0.52105 0.24108 0.52041 0.24179 0.51816 0.22831 0.51947 0.25047 0.51994 0.25240 0.51943 0.25129 0.51938 0.25056 0.51935 0.24646 0.51970 0.24766</matrix>
                  </module>
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.2880 -2.5345 2.0548</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9851</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.3991 -0.4223 1.1846</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.2613 -8.1627 -3.0986 9.3991 -0.4223 1.1846</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-7.4066 -84.8301 -17.6143 43.2879 -16.9434 -0.3193 -13.1218 -6.7347 33.8065 -6.5834</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7640.3924 -2531.6557 -694.3413 68.4438 79.5054 66.7382 146.6285 -90.2029 107.6615 -1730.0312 -1600.7627 -542.3020 -85.4321 -89.4321 27.0806</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="-0.920541"
                                 y3="3.529807"
                                 z3="-1.356603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.042196"
                                 y3="1.812696"
                                 z3="-0.063765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.300111"
                                 y3="1.152846"
                                 z3="0.399127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.286549"
                                 y3="1.249814"
                                 z3="0.316163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.127171"
                                 y3="0.595249"
                                 z3="-0.808929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.51367"
                                 y3="-0.138272"
                                 z3="-0.363668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.134866"
                                 y3="2.073758"
                                 z3="1.316503">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.478944"
                                 y3="1.207991"
                                 z3="1.846312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a9"
                                 x3="3.231293"
                                 y3="-0.359179"
                                 z3="-0.378032">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.943783"
                                 y3="-0.638013"
                                 z3="-0.215535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.08804"
                                 y3="2.924019"
                                 z3="-0.884937">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.586102"
                                 y3="0.056451"
                                 z3="-0.319481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.259867"
                                 y3="-1.738065"
                                 z3="0.621194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.917756"
                                 y3="-1.692732"
                                 z3="-0.003438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.999113"
                                 y3="0.007634"
                                 z3="-0.91342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.600751"
                                 y3="-0.831568"
                                 z3="0.105408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.594432"
                                 y3="-2.184638"
                                 z3="0.760654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.927147"
                                 y3="-2.583824"
                                 z3="0.422841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.333086"
                                 y3="-0.43416"
                                 z3="-0.776377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.274098"
                                 y3="-2.154965"
                                 z3="0.480424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.636419"
                                 y3="-1.532797"
                                 z3="0.062471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.980036"
                                 y3="0.280169"
                                 z3="0.997566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.01667"
                                 y3="1.960768"
                                 z3="-0.113635">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.557206"
                                 y3="1.443553"
                                 z3="-1.374601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.420262"
                                 y3="0.078428"
                                 z3="-1.485321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.810838"
                                 y3="-0.8803"
                                 z3="0.065163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.263948"
                                 y3="-0.024522"
                                 z3="-1.436277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.533368"
                                 y3="2.406527"
                                 z3="2.180144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.484059"
                                 y3="2.973123"
                                 z3="0.777077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.022291"
                                 y3="1.535268"
                                 z3="1.691784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.360989"
                                 y3="2.216917"
                                 z3="2.278391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.758667"
                                 y3="0.528952"
                                 z3="2.341256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.494096"
                                 y3="0.845445"
                                 z3="2.083269">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="H"
                                 id="a34"
                                 x3="1.125498"
                                 y3="3.258547"
                                 z3="-1.106235">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.84729"
                                 y3="1.080473"
                                 z3="-0.614358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.455417"
                                 y3="-2.249858"
                                 z3="1.164567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.877492"
                                 y3="-2.039346"
                                 z3="-0.062313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.771242"
                                 y3="0.855529"
                                 z3="-1.571846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.642719"
                                 y3="-0.493801"
                                 z3="0.139695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.819745"
                                 y3="-3.038714"
                                 z3="1.40956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.667566"
                                 y3="-3.611366"
                                 z3="0.701964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.134579"
                                 y3="0.07398"
                                 z3="-1.324519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.059351"
                                 y3="-2.845871"
                                 z3="0.806782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.671174"
                                 y3="-1.877751"
                                 z3="0.167175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 23 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.20939999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H23NO/c1-16(13-18-9-5-3-6-10-18)20(15-21)17(2)14-19-11-7-4-8-12-19/h3-12,15-17H,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,20,21,16,18,17,19,12,14,13,15,5,6,11,3,4,9,10,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,18.3,19.3,21.1/rA:44O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s4;s5;s6;s1s2;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 2.355157 0.000000 3.696462 1.493995 0.000000 2.851399 1.492228 2.589806 0.000000 4.266161 2.526771 1.566634 3.653460 0.000000 3.846105 2.513352 3.188448 1.562222 3.740593 0.000000 4.312898 2.520428 1.544822 3.658639 2.589114 4.585615 0.000000 3.995160 2.515537 3.133772 1.542763 4.519936 2.587979 3.753647 0.000000 5.772308 3.871194 2.572869 4.845788 1.521739 4.750124 3.161137 5.439674 0.000000 4.771401 3.865887 4.647109 2.567687 5.252392 1.522139 5.957643 3.131245 6.183503 0.000000 1.267551 1.382557 2.500998 2.476913 3.096288 3.494971 3.123904 3.586072 4.573443 4.725264 0.000000 6.592644 4.878204 3.537826 6.026291 2.564411 6.103039 3.571349 6.542284 1.418339 7.562556 5.364257 0.000000 6.093816 4.897009 5.403710 3.593668 6.042333 2.564857 6.642032 3.654018 6.710807 1.417793 5.933965 8.103357 0.000000 6.621064 4.534370 3.297900 5.141682 2.551215 4.709952 4.067138 5.582717 1.420208 5.959450 5.486230 2.437807 6.209287 0.000000 4.698906 4.506921 5.578177 3.226901 6.155288 2.549695 6.845956 3.925332 7.259474 1.420432 5.021049 8.605874 2.439055 7.180696 0.000000 7.980371 6.157783 4.745490 7.198018 3.864916 7.163496 4.681884 7.570510 2.463980 8.552750 6.743530 1.413725 8.921790 2.819914 9.690184 0.000000 7.115837 6.177109 6.783446 4.789064 7.441191 3.865593 7.982879 4.732320 8.116088 2.463664 7.122633 9.511645 1.414193 7.566953 2.821877 10.305431 0.000000 8.002686 5.887191 4.567776 6.472309 3.855344 6.016794 5.069909 6.754994 2.464682 7.169615 6.839982 2.820694 7.239325 1.412313 8.445522 2.443791 8.537610 0.000000 5.959886 5.869398 6.920961 4.517065 7.531014 3.853027 8.151080 4.942627 8.573965 2.462696 6.377912 9.941818 2.819859 8.381994 1.411895 10.976533 2.443818 9.581810 0.000000 8.606094 6.588723 5.171150 7.393347 4.373701 7.131152 5.332533 7.666726 2.852165 8.385646 7.386168 2.450213 8.545302 2.449516 9.623517 1.413761 9.872553 1.414748 10.819107 0.000000 7.062807 6.592036 7.445903 5.169977 8.096991 4.373026 8.658678 5.289481 8.955878 2.851003 7.316436 10.352369 2.449961 8.555924 2.450727 11.259111 1.413539 9.627893 1.415161 10.936232 0.000000 4.440096 2.086769 1.105505 2.557719 2.163012 2.871693 2.156922 2.761848 2.714626 4.208447 3.365920 3.845566 4.710807 2.940936 5.340231 4.835588 6.099680 4.149485 6.596412 4.963495 6.923780 0.000000 2.282181 2.064786 3.452057 1.106010 4.418087 2.172900 4.392415 2.167306 5.743968 2.761084 2.439788 6.874983 3.970752 6.140746 2.895594 8.116047 4.959197 7.501338 4.144095 8.393298 5.033746 3.611014 0.000000 4.055552 2.860041 2.193378 4.203649 1.106586 4.482877 2.795992 5.169165 2.167345 5.994766 2.920331 2.674650 6.924177 3.441855 6.727545 4.077961 8.298736 4.618149 8.132674 4.875649 8.835119 3.077028 4.772618 0.000000 4.172283 2.632029 2.172545 3.456055 1.106495 3.148495 3.513150 4.558627 2.167354 4.601145 3.198854 3.373753 5.444324 2.752358 5.449927 4.564537 6.807527 4.124699 6.809777 4.868701 7.401923 2.529669 4.151774 1.780018 0.000000 4.634922 2.827812 2.949800 2.196972 3.401938 1.108365 4.355397 2.824856 4.099611 2.164936 4.022874 5.491122 2.653804 3.816696 3.451253 6.411901 4.062092 5.047616 4.621467 6.230863 4.869496 2.328797 3.091547 4.337849 2.881140 0.000000 3.571768 2.639161 3.365902 2.166908 3.503908 1.107154 4.851032 3.512932 4.630234 2.165278 3.290249 5.956247 3.339627 4.724680 2.784877 7.081822 4.537040 6.078964 4.142603 7.138527 4.862062 3.324438 2.501469 4.093930 2.686631 1.786613 0.000000 4.448821 2.758869 2.190468 3.572721 3.545122 4.715020 1.103816 3.259134 4.132353 5.920589 3.428045 4.592404 6.525570 4.846492 6.777401 5.597624 7.787405 5.807055 7.997419 6.139162 8.450365 2.495208 4.250046 3.822535 4.343786 4.557595 5.178172 0.000000 4.056327 2.831307 2.204084 4.171296 2.880463 5.192678 1.105338 4.468147 3.605117 6.594470 2.916437 3.758724 7.430496 4.750526 7.326897 4.963928 8.758299 5.752186 8.667788 5.845477 9.314298 3.092361 4.698381 2.640957 3.824836 5.119769 5.285107 1.787020 0.000000 5.368126 3.469853 2.187033 4.532098 2.817524 5.253623 1.103780 4.515761 2.813671 6.629860 4.144628 2.945775 7.164243 3.647559 7.643354 3.842780 8.527554 4.404078 8.932121 4.489526 9.329574 2.495600 5.369517 3.102810 3.844850 4.813911 5.530782 1.792897 1.787123 0.000000 3.889840 2.760075 3.427147 2.188873 4.932405 3.542697 3.628598 1.103874 5.897619 4.107983 3.550538 6.839916 4.689768 6.228945 4.693430 7.904489 5.668542 7.379333 5.668983 8.146804 6.103275 3.297257 2.493455 5.412457 5.145291 3.846270 4.339610 2.902224 4.196449 4.474584 0.000000 4.765028 2.841392 2.898220 2.213437 4.272719 2.886491 3.436434 1.106735 4.909489 3.560016 4.106286 5.989102 3.788665 4.893828 4.622248 6.876935 4.957315 5.943614 5.618944 6.860055 5.765079 2.211444 3.107919 5.063507 4.426443 2.677557 3.851155 2.967266 4.351539 3.966123 1.793312 0.000000 4.638383 3.460941 4.162552 2.178153 5.457428 2.813616 4.850152 1.103686 6.347378 2.772610 4.449511 7.518306 3.065712 6.331258 3.456465 8.500051 3.916903 7.466543 4.227863 8.480354 4.428753 3.683461 2.509636 6.150630 5.352136 3.143932 3.828487 4.320512 5.569127 5.573118 1.789676 1.782818 0.000000 2.079073 2.085850 2.594336 3.446186 2.860925 4.365203 2.879619 4.439080 4.248834 5.703996 1.112295 4.779977 6.868884 5.379917 6.071841 6.182637 8.113640 6.657372 7.447026 7.002462 8.369372 3.649366 3.541568 2.327232 3.216170 4.717163 4.073932 3.419442 2.339662 3.794261 4.327043 4.783927 5.394207 0.000000 6.310154 4.891649 3.689833 6.206329 2.769900 6.481512 3.474491 6.789137 2.177130 7.988308 5.111001 1.097175 8.671605 3.433219 8.916236 2.177537 10.084529 3.917846 10.293707 3.442204 10.825684 4.265494 6.938270 2.440139 3.675213 6.026673 6.264486 4.533182 3.332128 2.975861 6.942783 6.361335 7.824857 4.340240 0.000000 6.489736 4.924553 5.125260 3.785994 5.743643 2.771495 6.307729 3.657184 6.188130 2.177435 6.118713 7.556749 1.097418 5.526809 3.434720 8.248346 2.177794 6.434191 3.917269 7.760313 3.442030 4.269809 4.422179 6.724213 5.240583 2.406038 3.624377 6.214799 7.199174 6.679104 4.731855 3.461986 3.228995 6.951404 8.221022 0.000000 6.365504 4.266913 3.276642 4.579626 2.749703 3.899343 4.345688 5.045166 2.180692 5.023136 5.339835 3.434395 5.191378 1.098070 6.280844 3.917846 6.525656 2.175527 7.421519 3.441637 7.532000 2.703502 5.582835 3.783477 2.592099 2.930317 3.976925 4.991275 5.118334 4.143101 5.838016 4.395752 5.660064 5.451875 4.342548 4.508176 0.000000 3.914663 4.211031 5.449014 3.145432 5.953240 2.746628 6.686460 4.130697 7.206677 2.180582 4.432218 8.488353 3.434772 7.327771 1.097440 9.669215 3.919288 8.664474 2.176103 9.751567 3.442961 5.432086 2.535045 6.358768 5.250056 3.802222 2.660713 6.679963 7.009310 7.567391 4.742048 4.949205 3.871831 5.474427 8.674472 4.343130 6.524353 0.000000 8.696622 6.994872 5.596625 8.120629 4.740895 8.179636 5.319584 8.471720 3.453113 9.594165 7.462920 2.177910 9.992059 3.915772 10.705563 1.095883 11.380602 3.438415 12.010939 2.179148 12.323259 5.779356 9.004116 4.768422 5.499289 7.463943 8.075846 6.219389 5.451630 4.430982 8.716728 7.789314 9.436761 6.787649 2.504097 9.322563 5.013672 10.639579 0.000000 8.124094 7.024623 7.486173 5.663079 8.147823 4.742049 8.632070 5.420904 8.671482 3.453046 8.056380 10.051845 2.178630 7.979796 3.917896 10.731218 1.096034 8.814117 3.438828 10.174968 2.179310 6.694937 5.930613 9.069822 7.552125 4.747366 5.461486 8.402766 9.480915 9.082868 6.351339 5.485312 4.577031 9.018350 10.701192 2.504468 6.929511 5.015303 11.810047 0.000000 8.734116 6.568874 5.328627 6.951487 4.727708 6.327966 5.920090 7.142989 3.454482 7.307021 7.618564 3.916623 7.176706 2.177375 8.630446 3.438075 8.384487 1.095963 9.658772 2.179708 9.554766 4.738591 8.001526 5.576488 4.842435 5.283970 6.461993 6.553995 6.690428 5.280527 7.857504 6.278619 7.728987 7.545024 5.013761 6.289565 2.501946 8.969907 4.345905 8.535987 0.000000 6.255394 6.539509 7.707757 5.251459 8.294219 4.724520 8.908301 5.745876 9.423535 3.452240 6.858348 10.767702 3.915772 9.317258 2.175688 11.856757 3.438220 10.552512 1.095928 11.763670 2.180284 7.486811 4.688644 8.799168 7.556553 5.584271 4.872909 8.747619 9.332880 9.750985 6.352975 6.522679 5.045919 7.930816 11.050737 5.013183 8.381682 2.501470 12.873447 4.346590 10.666323 0.000000 9.697856 7.659390 6.229469 8.424820 5.469357 8.127219 6.313807 8.622082 3.947827 9.326102 8.474084 3.444184 9.386666 3.443226 10.595956 2.181664 10.674383 2.182286 11.752036 1.095666 11.792761 5.967241 9.443149 5.951690 5.943602 7.184216 8.162232 7.068121 6.829663 5.403827 9.102687 7.760761 9.403015 8.078766 4.347978 8.543098 4.346695 10.770273 2.513476 10.897488 2.513484 12.718486 0.000000 8.039487 7.664338 8.531102 6.228808 9.191267 5.468769 9.720171 6.269016 10.033054 3.946754 8.357686 11.432596 3.444221 9.592233 3.444165 12.316593 2.181572 10.624891 2.182825 11.952594 1.095752 7.992946 6.039660 9.928299 8.486974 5.945490 5.936633 9.472148 10.378884 10.389244 7.030049 6.743633 5.341834 9.422910 11.917923 4.348087 8.553273 4.347944 13.385658 2.513791 10.496713 2.514426 12.783295 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4864303 0.1460292 0.1218059</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= 245 245 246 246 246 MxSgAt= 44 MxSgA2= 44.</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 14878 NPrTT= 75201 LenC2= 12844 LenP2D= 40462.</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= 256 RedAO= T EigKep= 1.08D-03 NBF= 256</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256</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= 245 246 246 247 247 MxSgAt= 44 MxSgA2= 44.</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">-866.200480877780</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.227483549047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027002671267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.451893011518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.224409462470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-865.828415038520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.623477972998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.563506418334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.735091379814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.617382416387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053875998054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.620830094273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003447677886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.620935791940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105697667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.620950722771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014930830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.621004373870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053651100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.621010748778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006374908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.621005866640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004882138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.621011625840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005759200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.621011865434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000239594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.621011867459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.621011867480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.621011867542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</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">-866.621011868</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.628618170573e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.185429176107e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.870280992168e+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=      218318 IEndB=      218318 NGot=   402653184 MDV=   402517299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402517299 LenY=   402451322</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">9.00152495e-01 -9.97157731e-01 8.08411127e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050190580 0.037856036 -0.027409869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004815139 0.005139116 0.002845097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008127213 0.001489583 -0.002322959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001163611 0.010037679 -0.008196662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003494883 -0.003139571 -0.008466119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004522493 -0.000612735 -0.009137959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003888793 -0.002266522 0.009608725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006273922 0.003158913 0.004532900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002824635 0.007236582 -0.008082362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010300474 -0.002943264 -0.000931013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026937582 -0.041066310 0.027744043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002333741 0.002223934 0.000113328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000724394 -0.001845947 0.002033314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002775731 -0.001541951 0.000831216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000535620 0.004508742 -0.002900136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010900693 0.003439031 0.002019936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002535448 -0.008073766 0.007758016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003566057 -0.010532313 0.002543287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007858950 0.004998878 -0.005936370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007074787 -0.006699991 0.003010776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009363761 -0.003165145 0.000781077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002305166 0.009359630 -0.008470938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013573750 -0.008039182 0.003401400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000083076 0.001785934 0.003349957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001033349 0.000108336 0.004767339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000517134 0.000132141 0.003378097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001211278 0.003777187 0.002107742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003679068 0.000700844 0.003096554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000985349 0.004468611 -0.006033025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003387714 -0.002432040 0.001338413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000550270 0.005175599 0.000740170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005148742 -0.005209207 0.002053287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003119909 -0.001632247 0.000039107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008338748 -0.000325409 0.000290375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000833140 0.005561275 -0.001790422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005264070 -0.002262988 0.002766407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006079272 -0.001326134 -0.001751527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001838460 0.003217864 -0.003414892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004668563 0.001084836 0.000575041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001426811 -0.003829345 0.003238314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000992632 -0.004677705 0.000700882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003532063 0.001717859 -0.002672815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003700431 -0.003588659 0.001399536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005272110 -0.001968181 0.000452730</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.050190580</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008982012</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">-866.632838801502</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.632876699547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037898044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.632876732003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.632876816278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.632876844612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.632876847441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.632876847664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.632876847682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.632876847687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-866.632876848</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.620251157035e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.143474039470e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.849713531886e+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=      218318 IEndB=      218318 NGot=   402653184 MDV=   402517299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402517299 LenY=   402451322</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="256">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="256">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="256">-18.728498 -14.028610 -9.983789 -9.955054 -9.941638 -9.923937 -9.917199 -9.914385 -9.913900 -9.912905 -9.912864 -9.912248 -9.912163 -9.907772 -9.906912 -9.906733 -9.906250 -9.906221 -9.903579 -9.895558 -9.890044 -0.936694 -0.857093 -0.786262 -0.779314 -0.737127 -0.716512 -0.684061 -0.681483 -0.674283 -0.673109 -0.628567 -0.620522 -0.585649 -0.571372 -0.552958 -0.546318 -0.532223 -0.523583 -0.479064 -0.467567 -0.463599 -0.455216 -0.436960 -0.422144 -0.415533 -0.414597 -0.407031 -0.399180 -0.395056 -0.385320 -0.380095 -0.373142 -0.367333 -0.366142 -0.358559 -0.351552 -0.345328 -0.336943 -0.332602 -0.330172 -0.327154 -0.316317 -0.313001 -0.308237 -0.306098 -0.302683 -0.301428 -0.297199 -0.290213 -0.233809 -0.230148 -0.226777 -0.221276 -0.200743 -0.196226 -0.047594 -0.045511 -0.040406 -0.037917 -0.021269 0.057021 0.070299 0.080065 0.083154 0.085601 0.090562 0.096512 0.103126 0.106813 0.109258 0.117791 0.122773 0.124581 0.129479 0.132027 0.133000 0.138951 0.140051 0.142674 0.146583 0.152430 0.157204 0.163453 0.170269 0.174798 0.177233 0.183567 0.189110 0.197793 0.198992 0.201818 0.210884 0.213140 0.215796 0.227048 0.228020 0.230707 0.243559 0.257514 0.261866 0.266208 0.274135 0.276437 0.278583 0.287528 0.289600 0.293973 0.302194 0.310266 0.318421 0.320660 0.327234 0.331885 0.336606 0.342110 0.347615 0.351789 0.354703 0.361023 0.363352 0.368938 0.369566 0.374182 0.377039 0.396216 0.396730 0.400036 0.403219 0.407758 0.412077 0.415755 0.417827 0.422767 0.429621 0.430351 0.441437 0.449402 0.463822 0.468077 0.475561 0.484798 0.491032 0.497273 0.500873 0.515223 0.515792 0.523575 0.532858 0.552455 0.568818 0.576143 0.584478 0.597755 0.607163 0.612418 0.624408 0.627892 0.650194 0.654080 0.670278 0.676446 0.709881 0.715979 0.725891 0.751008 0.754242 0.775324 0.790705 0.797003 0.830248 0.854841 0.883943 0.886850 0.899765 0.910714 0.912512 0.920904 0.924807 0.946173 0.948264 0.983100 0.998832 1.008508 1.013110 1.028173 1.032216 1.047937 1.078565 1.088291 1.099764 1.103722 1.113079 1.121002 1.130969 1.146187 1.155360 1.163687 1.177596 1.185840 1.199003 1.219356 1.241702 1.271315 1.272855 1.294562 1.313553 1.340791 1.356303 1.402734 1.454087 1.477582 1.490274 1.515253 1.681682 22.305445 22.332918 22.444804 22.505684 22.528946 22.546434 22.553420 22.556025 22.570757 22.630290 22.635007 22.644080 22.661876 22.672473 22.680877 22.689773 22.698897 22.772143 22.777790 31.504816 41.555924</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="256">29.118072 22.046022 15.956919 15.959910 15.959424 15.955575 15.955537 15.955856 15.955802 15.955812 15.955302 15.955660 15.955045 15.955892 15.955968 15.955737 15.955721 15.955618 15.954739 15.955970 15.956314 2.445339 2.027336 1.477840 1.477548 1.433242 1.540928 1.577717 1.602665 1.603644 1.587800 1.445795 1.459961 1.553950 1.434324 1.443721 1.434801 1.457263 1.437134 1.344415 1.058919 1.051420 1.191142 1.295694 1.207956 1.308117 1.207790 1.293200 1.159190 1.157074 1.223680 1.186167 1.190168 1.288382 1.244781 1.279346 1.405718 1.537418 1.149931 1.193517 1.440274 1.142010 1.336058 1.218439 1.377817 1.224205 1.353346 1.349196 1.479074 1.329434 1.134682 1.282607 1.132360 1.243090 1.950126 2.273914 1.406495 1.407422 1.389665 1.416007 2.040614 1.148376 1.335871 1.153972 1.313253 1.389144 1.265302 1.334587 1.362166 1.226980 1.255147 1.470230 1.408071 1.101421 1.077073 1.147934 1.189607 1.159453 1.208022 1.297138 1.102678 1.231211 1.209211 1.367797 1.241009 1.254153 1.117193 1.245263 1.364639 1.242580 1.363344 1.351657 1.415329 1.401815 0.944734 1.103653 1.315711 1.151263 1.249050 1.289175 1.281863 1.443000 1.416886 1.372230 1.328077 1.427425 1.308599 1.603170 1.335835 1.562325 1.458590 1.484940 1.471482 1.862513 1.703051 1.784606 1.849074 1.797680 1.802326 1.957227 1.691187 1.900797 1.736778 1.579265 1.722481 2.009758 2.004154 1.901483 1.987464 1.793409 1.860729 1.989959 1.799444 2.215779 2.086178 2.307230 2.229712 2.291938 1.935662 1.965844 1.894930 1.766284 1.858704 1.806390 1.872376 1.817099 2.132065 2.622800 2.218331 2.182753 2.228332 2.032679 2.197538 2.151343 2.479290 2.326152 2.930060 3.014737 2.031491 2.047129 1.848972 2.059618 2.455530 2.300598 2.602170 2.440462 2.392180 2.537142 2.512799 2.512523 2.687215 2.681498 2.891524 2.921094 2.891910 2.960733 2.924372 2.934747 2.913077 2.928561 2.894122 2.881070 2.863651 2.892220 2.988402 2.993875 2.987798 3.011211 2.745039 2.833944 2.682837 2.742318 2.693849 2.704328 2.614955 2.671641 2.675267 2.689962 2.725116 2.710522 2.644222 2.648960 2.715805 2.771786 2.862193 2.822085 2.795708 2.875979 2.750994 3.054687 3.271224 3.229513 2.928223 3.049439 5.052567 57.409255 57.407467 57.396307 57.414890 57.413592 57.406330 57.406313 57.407307 57.408904 57.396050 57.391445 57.384016 57.390066 57.396427 57.396823 57.390426 57.388263 57.381871 57.381055 80.072913 105.845277</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.620251157035D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4752.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-19T13:29:54.000+02:00</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="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.246309 -0.113631 -0.049470 -0.090895 -0.601702 -0.576077 -0.731606 -0.720856 0.511726 0.520618 -0.080207 -0.427982 -0.442763 -0.410902 -0.401475 -0.236730 -0.235683 -0.233468 -0.238135 -0.244911 -0.246521 0.231968 0.282841 0.218597 0.232269 0.201897 0.225084 0.241305 0.207651 0.245940 0.234864 0.201310 0.250519 0.168841 0.240802 0.237872 0.237796 0.253533 0.230061 0.227667 0.229282 0.230057 0.234194 0.232632</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-9.92394 -9.91720 -9.91439 -9.91390 -9.91290 -9.91286 -9.91225 -9.91216 -9.90777 -9.90691 -9.90673 -9.90625 -9.90622 -9.90358 -9.89556 -9.89004 -0.93669 -0.85709 -0.78626 -0.77931 -0.73713 -0.71651 -0.68406 -0.68148 -0.67428 -0.67311 -0.62857 -0.62052 -0.58565 -0.57137 -0.55296 -0.54632 -0.53222 -0.52358 -0.47906 -0.46757 -0.46360 -0.45522 -0.43696 -0.42214 -0.41553 -0.41460 -0.40703 -0.39918 -0.39506 -0.38532 -0.38010 -0.37314 -0.36733 -0.36614 -0.35856 -0.35155 -0.34533 -0.33694 -0.33260 -0.33017 -0.32715 -0.31632 -0.31300 -0.30824 -0.30610 -0.30268 -0.30143 -0.29720 -0.29021 -0.23381 -0.23015 -0.22678 -0.22128 -0.20074 -0.19623</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="180">-0.04759 -0.04551 -0.04041 -0.03792 -0.02127 0.05702 0.07030 0.08007 0.08315 0.08560 0.09056 0.09651 0.10313 0.10681 0.10926 0.11779 0.12277 0.12458 0.12948 0.13203 0.13300 0.13895 0.14005 0.14267 0.14658 0.15243 0.15720 0.16345 0.17027 0.17480 0.17723 0.18357 0.18911 0.19779 0.19899 0.20182 0.21088 0.21314 0.21580 0.22705 0.22802 0.23071 0.24356 0.25751 0.26187 0.26621 0.27413 0.27644 0.27858 0.28753 0.28960 0.29397 0.30219 0.31027 0.31842 0.32066 0.32723 0.33189 0.33661 0.34211 0.34761 0.35179 0.35470 0.36102 0.36335 0.36894 0.36957 0.37418 0.37704 0.39622 0.39673 0.40004 0.40322 0.40776 0.41208 0.41576 0.41783 0.42277 0.42962 0.43035 0.44144 0.44940 0.46382 0.46808 0.47556 0.48480 0.49103 0.49727 0.50087 0.51522 0.51579 0.52357 0.53286 0.55245 0.56882 0.57614 0.58448 0.59776 0.60716 0.61242 0.62441 0.62789 0.65019 0.65408 0.67028 0.67645 0.70988 0.71598 0.72589 0.75101 0.75424 0.77532 0.79071 0.79700 0.83025 0.85484 0.88394 0.88685 0.89976 0.91071 0.91251 0.92090 0.92481 0.94617 0.94826 0.98310 0.99883 1.00851 1.01311 1.02817 1.03222 1.04794 1.07857 1.08829 1.09976 1.10372 1.11308 1.12100 1.13097 1.14619 1.15536 1.16369 1.17760 1.18584 1.19900 1.21936 1.24170 1.27131 1.27286 1.29456 1.31355 1.34079 1.35630 1.40273 1.45409 1.47758 1.49027 1.51525 1.68168 22.30544 22.33292 22.44480 22.50568 22.52895 22.54643 22.55342 22.55602 22.57076 22.63029 22.63501 22.64408 22.66188 22.67247 22.68088 22.68977 22.69890 22.77214 22.77779 31.50482 41.55592</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="256">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                        z3="2.08326941"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.12549843"
                        y3="3.25854697"
                        z3="-1.10623471"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.8472898"
                        y3="1.08047308"
                        z3="-0.61435823"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.45541701"
                        y3="-2.24985837"
                        z3="1.16456671"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.87749194"
                        y3="-2.03934626"
                        z3="-0.06231322"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.77124167"
                        y3="0.85552903"
                        z3="-1.57184609"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.64271903"
                        y3="-0.4938006"
                        z3="0.13969492"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.81974471"
                        y3="-3.03871376"
                        z3="1.40955997"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.66756638"
                        y3="-3.61136574"
                        z3="0.7019641"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.13457871"
                        y3="0.07397995"
                        z3="-1.3245194"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.05935097"
                        y3="-2.84587143"
                        z3="0.8067815"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.67117427"
                        y3="-1.87775054"
                        z3="0.16717519"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.20939999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H23NO/c1-16(13-18-9-5-3-6-10-18)20(15-21)17(2)14-19-11-7-4-8-12-19/h3-12,15-17H,13-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,20,21,16,18,17,19,12,14,13,15,5,6,11,3,4,9,10,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,18.3,19.3,21.1/rA:44O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s4;s5;s6;s1s2;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000191982</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Oct-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">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H23NO)]</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="-0.92054"
                        y3="3.52981"
                        z3="-1.3566"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.0422"
                        y3="1.8127"
                        z3="-0.06377"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.30011"
                        y3="1.15285"
                        z3="0.39913"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.28655"
                        y3="1.24981"
                        z3="0.31616"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.12717"
                        y3="0.59525"
                        z3="-0.80893"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.51367"
                        y3="-0.13827"
                        z3="-0.36367"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.13487"
                        y3="2.07376"
                        z3="1.3165"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.47894"
                        y3="1.20799"
                        z3="1.84631"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.23129"
                        y3="-0.35918"
                        z3="-0.37803"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.94378"
                        y3="-0.63801"
                        z3="-0.21554"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.08804"
                        y3="2.92402"
                        z3="-0.88494"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.5861"
                        y3="0.05645"
                        z3="-0.31948"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.25987"
                        y3="-1.73807"
                        z3="0.62119"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.91776"
                        y3="-1.69273"
                        z3="-0.00344"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.99911"
                        y3="0.00763"
                        z3="-0.91342"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.60075"
                        y3="-0.83157"
                        z3="0.10541"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.59443"
                        y3="-2.18464"
                        z3="0.76065"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.92715"
                        y3="-2.58382"
                        z3="0.42284"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.33309"
                        y3="-0.43416"
                        z3="-0.77638"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.2741"
                        y3="-2.15497"
                        z3="0.48042"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.63642"
                        y3="-1.5328"
                        z3="0.06247"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.98004"
                        y3="0.28017"
                        z3="0.99757"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.01667"
                        y3="1.96077"
                        z3="-0.11364"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.55721"
                        y3="1.44355"
                        z3="-1.3746"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.42026"
                        y3="0.07843"
                        z3="-1.48532"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.81084"
                        y3="-0.8803"
                        z3="0.06516"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.26395"
                        y3="-0.02452"
                        z3="-1.43628"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.53337"
                        y3="2.40653"
                        z3="2.18014"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.48406"
                        y3="2.97312"
                        z3="0.77708"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.02229"
                        y3="1.53527"
                        z3="1.69178"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.36099"
                        y3="2.21692"
                        z3="2.27839"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.75867"
                        y3="0.52895"
                        z3="2.34126"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.4941"
                        y3="0.84545"
                        z3="2.08327"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.1255"
                        y3="3.25855"
                        z3="-1.10624"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.84729"
                        y3="1.08047"
                        z3="-0.61436"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.45542"
                        y3="-2.24986"
                        z3="1.16457"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.87749"
                        y3="-2.03935"
                        z3="-0.06231"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.77124"
                        y3="0.85553"
                        z3="-1.57185"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.64272"
                        y3="-0.4938"
                        z3="0.1397"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.81975"
                        y3="-3.03871"
                        z3="1.40956"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.66757"
                        y3="-3.61137"
                        z3="0.70196"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.13458"
                        y3="0.07398"
                        z3="-1.32452"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.05935"
                        y3="-2.84587"
                        z3="0.80678"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.67117"
                        y3="-1.87775"
                        z3="0.16718"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
               </bondArray>
               <formula concise="C 19 H 23 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.20939999999985</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/C19H23NO/c1-16(13-18-9-5-3-6-10-18)20(15-21)17(2)14-19-11-7-4-8-12-19/h3-12,15-17H,13-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,20,21,16,18,17,19,12,14,13,15,5,6,11,3,4,9,10,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,18.3,19.3,21.1/rA:44O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s4;s5;s6;s1s2;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/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-9928.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=000191982-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">000191982</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">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 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="44">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">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">0.000395 0.000078 0.087911 0.026048</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.893043e-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">1565.1025155640</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">256</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">596</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">256</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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="-0.920541"
                                 y3="3.529807"
                                 z3="-1.356603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.042196"
                                 y3="1.812696"
                                 z3="-0.063765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.300111"
                                 y3="1.152846"
                                 z3="0.399127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.286549"
                                 y3="1.249814"
                                 z3="0.316163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.127171"
                                 y3="0.595249"
                                 z3="-0.808929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.51367"
                                 y3="-0.138272"
                                 z3="-0.363668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.134866"
                                 y3="2.073758"
                                 z3="1.316503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.478944"
                                 y3="1.207991"
                                 z3="1.846312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.231293"
                                 y3="-0.359179"
                                 z3="-0.378032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.943783"
                                 y3="-0.638013"
                                 z3="-0.215535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.08804"
                                 y3="2.924019"
                                 z3="-0.884937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.586102"
                                 y3="0.056451"
                                 z3="-0.319481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.259867"
                                 y3="-1.738065"
                                 z3="0.621194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.917756"
                                 y3="-1.692732"
                                 z3="-0.003438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.999113"
                                 y3="0.007634"
                                 z3="-0.91342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.600751"
                                 y3="-0.831568"
                                 z3="0.105408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.594432"
                                 y3="-2.184638"
                                 z3="0.760654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.927147"
                                 y3="-2.583824"
                                 z3="0.422841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.333086"
                                 y3="-0.43416"
                                 z3="-0.776377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.274098"
                                 y3="-2.154965"
                                 z3="0.480424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.636419"
                                 y3="-1.532797"
                                 z3="0.062471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.980036"
                                 y3="0.280169"
                                 z3="0.997566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.01667"
                                 y3="1.960768"
                                 z3="-0.113635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.557206"
                                 y3="1.443553"
                                 z3="-1.374601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.420262"
                                 y3="0.078428"
                                 z3="-1.485321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.810838"
                                 y3="-0.8803"
                                 z3="0.065163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.263948"
                                 y3="-0.024522"
                                 z3="-1.436277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.533368"
                                 y3="2.406527"
                                 z3="2.180144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.484059"
                                 y3="2.973123"
                                 z3="0.777077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.022291"
                                 y3="1.535268"
                                 z3="1.691784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.360989"
                                 y3="2.216917"
                                 z3="2.278391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.758667"
                                 y3="0.528952"
                                 z3="2.341256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.494096"
                                 y3="0.845445"
                                 z3="2.083269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.125498"
                                 y3="3.258547"
                                 z3="-1.106235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.84729"
                                 y3="1.080473"
                                 z3="-0.614358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.455417"
                                 y3="-2.249858"
                                 z3="1.164567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.877492"
                                 y3="-2.039346"
                                 z3="-0.062313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.771242"
                                 y3="0.855529"
                                 z3="-1.571846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.642719"
                                 y3="-0.493801"
                                 z3="0.139695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.819745"
                                 y3="-3.038714"
                                 z3="1.40956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.667566"
                                 y3="-3.611366"
                                 z3="0.701964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.134579"
                                 y3="0.07398"
                                 z3="-1.324519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.059351"
                                 y3="-2.845871"
                                 z3="0.806782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.671174"
                                 y3="-1.877751"
                                 z3="0.167175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 23 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.20939999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H23NO/c1-16(13-18-9-5-3-6-10-18)20(15-21)17(2)14-19-11-7-4-8-12-19/h3-12,15-17H,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,20,21,16,18,17,19,12,14,13,15,5,6,11,3,4,9,10,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,18.3,19.3,21.1/rA:44O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s4;s5;s6;s1s2;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 2.355157 0.000000 3.696461 1.493995 0.000000 2.851399 1.492228 2.589806 0.000000 4.266161 2.526770 1.566634 3.653460 0.000000 3.846105 2.513352 3.188449 1.562222 3.740593 0.000000 4.312898 2.520429 1.544822 3.658640 2.589114 4.585615 0.000000 3.995161 2.515538 3.133773 1.542764 4.519936 2.587980 3.753648 0.000000 5.772308 3.871194 2.572870 4.845788 1.521739 4.750124 3.161136 5.439675 0.000000 4.771401 3.865887 4.647109 2.567687 5.252392 1.522139 5.957644 3.131245 6.183504 0.000000 1.267550 1.382557 2.500998 2.476913 3.096288 3.494971 3.123904 3.586072 4.573443 4.725264 0.000000 6.592643 4.878203 3.537826 6.026291 2.564411 6.103039 3.571348 6.542285 1.418338 7.562556 5.364257 0.000000 6.093817 4.897009 5.403710 3.593668 6.042333 2.564858 6.642032 3.654018 6.710808 1.417794 5.933965 8.103357 0.000000 6.621064 4.534370 3.297901 5.141683 2.551215 4.709952 4.067138 5.582718 1.420208 5.959451 5.486230 2.437807 6.209287 0.000000 4.698906 4.506921 5.578178 3.226901 6.155288 2.549695 6.845957 3.925332 7.259474 1.420431 5.021049 8.605874 2.439055 7.180696 0.000000 7.980371 6.157782 4.745490 7.198018 3.864916 7.163496 4.681883 7.570510 2.463980 8.552750 6.743530 1.413726 8.921789 2.819914 9.690184 0.000000 7.115837 6.177108 6.783446 4.789063 7.441190 3.865593 7.982879 4.732320 8.116088 2.463663 7.122632 9.511644 1.414192 7.566953 2.821876 10.305431 0.000000 8.002686 5.887191 4.567777 6.472309 3.855344 6.016794 5.069909 6.754994 2.464682 7.169615 6.839982 2.820694 7.239325 1.412313 8.445522 2.443791 8.537609 0.000000 5.959887 5.869398 6.920961 4.517065 7.531014 3.853027 8.151080 4.942628 8.573966 2.462695 6.377912 9.941818 2.819860 8.381995 1.411895 10.976533 2.443818 9.581811 0.000000 8.606094 6.588723 5.171150 7.393348 4.373701 7.131153 5.332533 7.666727 2.852165 8.385647 7.386169 2.450214 8.545302 2.449516 9.623517 1.413761 9.872553 1.414748 10.819107 0.000000 7.062806 6.592035 7.445902 5.169976 8.096990 4.373026 8.658678 5.289481 8.955877 2.851002 7.316435 10.352368 2.449960 8.555924 2.450727 11.259110 1.413539 9.627893 1.415161 10.936231 0.000000 4.440096 2.086769 1.105505 2.557719 2.163011 2.871693 2.156922 2.761848 2.714626 4.208447 3.365920 3.845566 4.710807 2.940936 5.340231 4.835588 6.099680 4.149485 6.596412 4.963495 6.923780 0.000000 2.282181 2.064786 3.452057 1.106010 4.418087 2.172900 4.392415 2.167306 5.743969 2.761084 2.439788 6.874983 3.970753 6.140746 2.895595 8.116047 4.959196 7.501339 4.144095 8.393299 5.033745 3.611015 0.000000 4.055552 2.860041 2.193379 4.203650 1.106587 4.482877 2.795992 5.169166 2.167345 5.994767 2.920331 2.674649 6.924177 3.441855 6.727546 4.077961 8.298735 4.618149 8.132674 4.875649 8.835119 3.077028 4.772619 0.000000 4.172283 2.632028 2.172546 3.456055 1.106495 3.148495 3.513149 4.558628 2.167354 4.601145 3.198854 3.373753 5.444324 2.752358 5.449927 4.564537 6.807526 4.124699 6.809777 4.868701 7.401922 2.529669 4.151774 1.780019 0.000000 4.634921 2.827811 2.949800 2.196972 3.401937 1.108366 4.355397 2.824857 4.099611 2.164936 4.022874 5.491121 2.653804 3.816696 3.451253 6.411900 4.062092 5.047616 4.621467 6.230863 4.869496 2.328797 3.091548 4.337849 2.881140 0.000000 3.571769 2.639161 3.365903 2.166908 3.503908 1.107154 4.851032 3.512934 4.630234 2.165278 3.290249 5.956247 3.339627 4.724680 2.784877 7.081822 4.537040 6.078965 4.142602 7.138528 4.862061 3.324439 2.501469 4.093930 2.686631 1.786613 0.000000 4.448821 2.758869 2.190467 3.572722 3.545122 4.715021 1.103816 3.259134 4.132353 5.920590 3.428045 4.592403 6.525570 4.846492 6.777402 5.597624 7.787405 5.807056 7.997419 6.139163 8.450364 2.495208 4.250046 3.822535 4.343785 4.557596 5.178173 0.000000 4.056327 2.831307 2.204084 4.171297 2.880463 5.192679 1.105339 4.468148 3.605117 6.594471 2.916438 3.758723 7.430496 4.750526 7.326897 4.963928 8.758299 5.752186 8.667788 5.845477 9.314298 3.092362 4.698382 2.640957 3.824836 5.119769 5.285108 1.787020 0.000000 5.368126 3.469854 2.187033 4.532099 2.817524 5.253624 1.103780 4.515762 2.813672 6.629861 4.144629 2.945775 7.164243 3.647559 7.643354 3.842780 8.527554 4.404078 8.932121 4.489526 9.329574 2.495600 5.369517 3.102810 3.844851 4.813911 5.530783 1.792897 1.787123 0.000000 3.889840 2.760076 3.427147 2.188874 4.932404 3.542697 3.628598 1.103874 5.897619 4.107984 3.550538 6.839915 4.689768 6.228945 4.693430 7.904489 5.668542 7.379333 5.668983 8.146804 6.103274 3.297257 2.493455 5.412457 5.145291 3.846271 4.339611 2.902224 4.196449 4.474583 0.000000 4.765028 2.841392 2.898219 2.213437 4.272718 2.886491 3.436434 1.106735 4.909489 3.560017 4.106285 5.989101 3.788665 4.893828 4.622248 6.876935 4.957314 5.943614 5.618944 6.860055 5.765079 2.211444 3.107919 5.063507 4.426443 2.677557 3.851155 2.967266 4.351540 3.966123 1.793312 0.000000 4.638383 3.460940 4.162552 2.178152 5.457428 2.813616 4.850152 1.103686 6.347377 2.772610 4.449510 7.518306 3.065712 6.331258 3.456465 8.500050 3.916902 7.466543 4.227863 8.480354 4.428753 3.683460 2.509635 6.150630 5.352135 3.143931 3.828487 4.320512 5.569127 5.573118 1.789676 1.782818 0.000000 2.079072 2.085850 2.594336 3.446186 2.860926 4.365202 2.879619 4.439080 4.248834 5.703996 1.112295 4.779977 6.868884 5.379918 6.071841 6.182638 8.113639 6.657373 7.447026 7.002462 8.369371 3.649366 3.541568 2.327233 3.216170 4.717163 4.073932 3.419442 2.339662 3.794262 4.327043 4.783927 5.394206 0.000000 6.310154 4.891649 3.689833 6.206330 2.769900 6.481512 3.474490 6.789138 2.177130 7.988308 5.111001 1.097175 8.671605 3.433219 8.916236 2.177537 10.084529 3.917846 10.293708 3.442204 10.825684 4.265494 6.938270 2.440140 3.675213 6.026673 6.264487 4.533182 3.332128 2.975861 6.942783 6.361335 7.824856 4.340240 0.000000 6.489736 4.924552 5.125259 3.785993 5.743643 2.771495 6.307728 3.657184 6.188130 2.177436 6.118713 7.556749 1.097418 5.526809 3.434719 8.248346 2.177794 6.434191 3.917270 7.760313 3.442029 4.269808 4.422179 6.724214 5.240583 2.406038 3.624377 6.214799 7.199174 6.679103 4.731855 3.461985 3.228995 6.951404 8.221022 0.000000 6.365504 4.266912 3.276642 4.579626 2.749703 3.899343 4.345687 5.045167 2.180692 5.023137 5.339835 3.434395 5.191378 1.098070 6.280844 3.917846 6.525656 2.175527 7.421519 3.441637 7.532000 2.703502 5.582835 3.783477 2.592099 2.930317 3.976926 4.991275 5.118334 4.143101 5.838016 4.395752 5.660064 5.451875 4.342548 4.508176 0.000000 3.914663 4.211032 5.449014 3.145431 5.953240 2.746628 6.686460 4.130698 7.206678 2.180581 4.432218 8.488353 3.434772 7.327771 1.097441 9.669216 3.919287 8.664475 2.176103 9.751567 3.442961 5.432086 2.535045 6.358768 5.250056 3.802222 2.660713 6.679963 7.009311 7.567392 4.742048 4.949205 3.871830 5.474427 8.674473 4.343130 6.524353 0.000000 8.696622 6.994872 5.596625 8.120630 4.740896 8.179637 5.319584 8.471720 3.453113 9.594165 7.462920 2.177910 9.992059 3.915772 10.705563 1.095883 11.380601 3.438415 12.010939 2.179148 12.323259 5.779356 9.004116 4.768422 5.499289 7.463943 8.075846 6.219389 5.451630 4.430982 8.716728 7.789314 9.436760 6.787649 2.504097 9.322563 5.013672 10.639579 0.000000 8.124095 7.024624 7.486173 5.663079 8.147823 4.742049 8.632071 5.420905 8.671482 3.453047 8.056380 10.051845 2.178630 7.979797 3.917896 10.731218 1.096034 8.814117 3.438828 10.174968 2.179310 6.694937 5.930613 9.069822 7.552125 4.747367 5.461486 8.402767 9.480916 9.082868 6.351340 5.485312 4.577032 9.018350 10.701192 2.504468 6.929512 5.015303 11.810047 0.000000 8.734116 6.568873 5.328627 6.951487 4.727708 6.327966 5.920090 7.142990 3.454482 7.307022 7.618564 3.916624 7.176706 2.177375 8.630446 3.438075 8.384486 1.095963 9.658771 2.179708 9.554765 4.738591 8.001526 5.576489 4.842434 5.283970 6.461993 6.553995 6.690428 5.280527 7.857504 6.278618 7.728987 7.545025 5.013762 6.289565 2.501945 8.969907 4.345905 8.535987 0.000000 6.255395 6.539509 7.707757 5.251459 8.294219 4.724520 8.908301 5.745876 9.423536 3.452240 6.858348 10.767702 3.915773 9.317258 2.175688 11.856757 3.438220 10.552512 1.095927 11.763670 2.180284 7.486811 4.688644 8.799168 7.556553 5.584271 4.872909 8.747620 9.332880 9.750985 6.352976 6.522679 5.045919 7.930815 11.050738 5.013183 8.381682 2.501470 12.873447 4.346590 10.666323 0.000000 9.697855 7.659390 6.229469 8.424820 5.469357 8.127219 6.313806 8.622083 3.947826 9.326103 8.474084 3.444184 9.386666 3.443226 10.595956 2.181664 10.674383 2.182286 11.752037 1.095666 11.792760 5.967241 9.443149 5.951690 5.943602 7.184216 8.162232 7.068121 6.829662 5.403827 9.102686 7.760761 9.403015 8.078766 4.347977 8.543098 4.346695 10.770274 2.513475 10.897489 2.513485 12.718487 0.000000 8.039488 7.664337 8.531102 6.228808 9.191267 5.468769 9.720171 6.269016 10.033054 3.946753 8.357686 11.432595 3.444221 9.592232 3.444165 12.316593 2.181572 10.624891 2.182825 11.952594 1.095753 7.992946 6.039660 9.928299 8.486973 5.945490 5.936633 9.472148 10.378885 10.389244 7.030050 6.743633 5.341834 9.422910 11.917923 4.348087 8.553272 4.347944 13.385657 2.513791 10.496712 2.514426 12.783295 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H23NO</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="-1.002248"
                                 y3="3.593819"
                                 z3="-0.881267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.002915"
                                 y3="1.72323"
                                 z3="0.137215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.276141"
                                 y3="1.019201"
                                 z3="0.476714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.312434"
                                 y3="1.097605"
                                 z3="0.461556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.081019"
                                 y3="0.646084"
                                 z3="-0.814525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.542933"
                                 y3="-0.183789"
                                 z3="-0.40183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.123209"
                                 y3="1.811602"
                                 z3="1.497032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.470761"
                                 y3="0.839238"
                                 z3="1.974269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.202235"
                                 y3="-0.346835"
                                 z3="-0.544937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.965245"
                                 y3="-0.715512"
                                 z3="-0.295966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.021458"
                                 y3="2.939263"
                                 z3="-0.520343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.554509"
                                 y3="0.071752"
                                 z3="-0.456486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.253705"
                                 y3="-1.925625"
                                 z3="0.384147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.90809"
                                 y3="-1.723224"
                                 z3="-0.355148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.040995"
                                 y3="0.009732"
                                 z3="-0.874247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.585593"
                                 y3="-0.855588"
                                 z3="-0.181665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.581128"
                                 y3="-2.402412"
                                 z3="0.48693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.933974"
                                 y3="-2.653861"
                                 z3="-0.079275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.367919"
                                 y3="-0.461978"
                                 z3="-0.773197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.278262"
                                 y3="-2.222131"
                                 z3="0.01024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.643596"
                                 y3="-1.670844"
                                 z3="-0.09105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.976562"
                                 y3="0.0676"
                                 z3="0.953001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.057708"
                                 y3="1.85355"
                                 z3="0.151118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.491451"
                                 y3="1.570199"
                                 z3="-1.264072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.363711"
                                 y3="0.221366"
                                 z3="-1.542134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.824704"
                                 y3="-0.970671"
                                 z3="-0.096155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.317824"
                                 y3="0.082211"
                                 z3="-1.452715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.538119"
                                 y3="2.013027"
                                 z3="2.411093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.452976"
                                 y3="2.781671"
                                 z3="1.08231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.023114"
                                 y3="1.235833"
                                 z3="1.774508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.351703"
                                 y3="1.778793"
                                 z3="2.541366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.73416"
                                 y3="0.105634"
                                 z3="2.353882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.477411"
                                 y3="0.435567"
                                 z3="2.178787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.050985"
                                 y3="3.31325"
                                 z3="-0.713759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.800641"
                                 y3="1.129913"
                                 z3="-0.609801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.433276"
                                 y3="-2.499496"
                                 z3="0.833474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.869694"
                                 y3="-2.069881"
                                 z3="-0.440704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.834709"
                                 y3="0.944176"
                                 z3="-1.411496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.625225"
                                 y3="-0.51422"
                                 z3="-0.121726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.785015"
                                 y3="-3.34161"
                                 z3="1.013834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.689131"
                                 y3="-3.713278"
                                 z3="0.057918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.185466"
                                 y3="0.108979"
                                 z3="-1.227819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.07621"
                                 y3="-2.943084"
                                 z3="0.21997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.6729"
                                 y3="-2.038756"
                                 z3="-0.014566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 23 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.20939999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H23NO/c1-16(13-18-9-5-3-6-10-18)20(15-21)17(2)14-19-11-7-4-8-12-19/h3-12,15-17H,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,20,21,16,18,17,19,12,14,13,15,5,6,11,3,4,9,10,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,18.3,19.3,21.1/rA:44O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s4;s5;s6;s1s2;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4864303 0.1460292 0.1218059</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= 14878 NPrTT= 75201 LenC2= 12844 LenP2D= 40462.</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= 256 RedAO= T EigKep= 1.08D-03 NBF= 256</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256</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= 245 245 246 246 246 MxSgAt= 44 MxSgA2= 44.</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">-866.231500341927</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.209108827767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.022391514160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.451464162944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.242355335177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.350260192072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.101203970872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.598708192492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.248448000420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.631962272120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033254079628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.632378085962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000415813841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.632790328737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000412242776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.632823004386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032675648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.632834495290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011490905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.632840501411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006006121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.632839259343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001242068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.632840877451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001618107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.632841025080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000147629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.632841030322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.632841030406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.632841030472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-866.632841030467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-866.632841030</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.620253178401e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.143474660404e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.849713985969e+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=      218746 IEndB=      218746 NGot=   402653184 MDV=   402516871</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402516871 LenY=   402450894</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=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 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=11111111111111111111111111111111111111111111</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= 402652484 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= 750000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 4.17D+02 7.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.15D+02 1.82D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 3.55D-01 4.91D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 1.27D-04 1.08D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">73 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 2.43D-08 1.07D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.94D-12 1.11D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 1.20D-15 1.97D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 608 with 135 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 208.65 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">275.504 -0.520 217.312 10.294 -25.935 133.140</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">456.987 -8.404 424.556 30.991 -86.547 228.216</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">PT5934.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-19T13:54:50.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-18.72849 -14.02857 -9.98376 -9.95504 -9.94164 -9.92393 -9.91720 -9.91438 -9.91389 -9.91290 -9.91286 -9.91225 -9.91215 -9.90778 -9.90692 -9.90673 -9.90625 -9.90623 -9.90358 -9.89556 -9.89004 -0.93668 -0.85708 -0.78626 -0.77932 -0.73713 -0.71651 -0.68406 -0.68148 -0.67428 -0.67311 -0.62857 -0.62052 -0.58564 -0.57137 -0.55295 -0.54632 -0.53222 -0.52358 -0.47906 -0.46756 -0.46360 -0.45521 -0.43696 -0.42214 -0.41553 -0.41460 -0.40703 -0.39917 -0.39506 -0.38532 -0.38009 -0.37314 -0.36733 -0.36614 -0.35856 -0.35155 -0.34532 -0.33694 -0.33259 -0.33017 -0.32715 -0.31631 -0.31300 -0.30823 -0.30610 -0.30268 -0.30143 -0.29720 -0.29021 -0.23380 -0.23014 -0.22678 -0.22128 -0.20073 -0.19622</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="180">-0.04759 -0.04550 -0.04040 -0.03792 -0.02124 0.05703 0.07030 0.08007 0.08316 0.08561 0.09055 0.09652 0.10313 0.10682 0.10925 0.11779 0.12277 0.12459 0.12947 0.13202 0.13300 0.13895 0.14004 0.14268 0.14659 0.15243 0.15721 0.16345 0.17027 0.17481 0.17724 0.18357 0.18913 0.19779 0.19899 0.20182 0.21089 0.21314 0.21581 0.22704 0.22802 0.23071 0.24359 0.25752 0.26187 0.26622 0.27414 0.27644 0.27861 0.28753 0.28963 0.29399 0.30219 0.31029 0.31843 0.32067 0.32724 0.33190 0.33664 0.34212 0.34763 0.35180 0.35472 0.36102 0.36335 0.36894 0.36958 0.37420 0.37706 0.39624 0.39674 0.40003 0.40321 0.40775 0.41209 0.41578 0.41785 0.42276 0.42961 0.43034 0.44143 0.44940 0.46383 0.46808 0.47556 0.48480 0.49105 0.49727 0.50087 0.51524 0.51579 0.52360 0.53285 0.55249 0.56883 0.57615 0.58448 0.59775 0.60714 0.61241 0.62440 0.62789 0.65020 0.65408 0.67025 0.67646 0.70989 0.71597 0.72591 0.75101 0.75424 0.77534 0.79073 0.79707 0.83026 0.85486 0.88395 0.88685 0.89978 0.91072 0.91252 0.92093 0.92482 0.94618 0.94826 0.98311 0.99884 1.00852 1.01310 1.02818 1.03219 1.04793 1.07858 1.08830 1.09979 1.10373 1.11309 1.12101 1.13098 1.14619 1.15536 1.16369 1.17761 1.18585 1.19902 1.21936 1.24171 1.27133 1.27286 1.29456 1.31354 1.34080 1.35631 1.40275 1.45410 1.47760 1.49028 1.51526 1.68170 22.30545 22.33292 22.44482 22.50569 22.52895 22.54644 22.55342 22.55603 22.57076 22.63029 22.63501 22.64408 22.66188 22.67248 22.68088 22.68977 22.69889 22.77215 22.77779 31.50485 41.55594</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="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">-0.278663 -0.099766 -0.061357 -0.093895 -0.588623 -0.560165 -0.707605 -0.706551 0.512541 0.514910 -0.072176 -0.423379 -0.437154 -0.397951 -0.389440 -0.229685 -0.228668 -0.231070 -0.235262 -0.240521 -0.242163 0.229737 0.279571 0.215218 0.230401 0.194490 0.224895 0.236514 0.205486 0.242555 0.231434 0.198262 0.247812 0.159909 0.233091 0.228489 0.228011 0.247327 0.227075 0.224200 0.226048 0.226889 0.230560 0.228668</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O N C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.278663 -0.099766 0.168380 0.185677 -0.143004 -0.140780 -0.023050 -0.029044 0.512541 0.514910 0.087733 -0.190288 -0.208665 -0.169940 -0.142113 -0.002610 -0.004468 -0.005022 -0.008373 -0.009961 -0.013495</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">9.21027038e-01 -1.28758225e+00 7.23702627e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.75504261e+02 -5.20254225e-01 2.17312184e+02 1.02941741e+01 -2.59346749e+01 1.33139737e+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">-5.7295 0.0005 0.0006 0.0009 2.4610 7.7790 17.9478 24.8948 27.5944</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">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="126">17.9009 24.8715 27.4556 35.6696 55.3627 58.9235 67.7986 87.9982 110.0598 164.2179 184.8608 206.6882 222.9375 239.6310 242.1542 249.8771 267.7752 314.8785 344.4536 356.0830 387.9756 403.2784 403.5362 425.9613 479.7362 486.3906 518.8290 532.9532 571.3019 606.1119 617.8223 618.1684 666.7666 705.6394 706.1294 738.1510 755.6115 774.8254 821.4570 826.9751 852.9997 855.1952 860.2368 886.7994 896.0802 907.1219 920.4363 924.5570 962.6287 975.7054 976.9192 987.3968 989.8615 990.2800 995.2913 995.9461 1026.6587 1027.0040 1034.9543 1051.1621 1058.5577 1097.3941 1099.6892 1117.3506 1133.5326 1157.2451 1172.2872 1172.9212 1188.2641 1188.5680 1201.8044 1212.2925 1216.7094 1219.0207 1245.4755 1296.2635 1306.4212 1316.1580 1327.3198 1335.1260 1351.1622 1356.3291 1382.0876 1382.6061 1389.8396 1390.9806 1394.7996 1416.5021 1440.7844 1441.3011 1464.4742 1470.3149 1473.0267 1475.7945 1479.5115 1482.9112 1484.0516 1484.3713 1592.5563 1592.9081 1611.3380 1613.7614 1615.4650 2941.6772 2972.8757 2980.4519 2989.2942 2994.6071 3020.3819 3022.6717 3039.1180 3055.5102 3075.1657 3086.7762 3094.4330 3096.4248 3109.8278 3113.9794 3117.2014 3117.2497 3132.2203 3132.4705 3144.0437 3144.4265 3162.6636 3163.4012</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">4.8499 4.1043 3.7075 4.4664 3.3429 3.7867 4.2058 3.8878 4.8835 4.6990 4.2573 1.1764 1.5682 2.4455 2.0793 2.3029 4.8427 2.9562 2.2382 2.3786 2.4723 2.8103 2.8208 2.8597 3.7401 3.4900 3.1659 3.0575 5.0114 4.5939 6.2945 6.2390 3.9941 1.9521 1.7513 1.9239 1.9301 2.7715 3.6415 3.1374 1.3238 1.2603 2.0711 1.7588 1.4485 1.6093 1.4627 1.5314 1.6044 1.3930 1.3860 1.7819 6.0824 6.0764 1.3161 1.3402 2.1954 2.1982 1.7255 1.6282 1.8580 1.6828 1.6405 2.3672 2.2582 2.6585 1.0544 1.0548 1.1230 1.1211 1.8290 1.6028 2.6120 2.1760 1.6431 1.3834 1.5527 1.3266 1.2995 1.2521 1.3420 1.2691 6.8138 7.0408 1.2372 1.2321 1.2669 1.6971 2.1517 2.1519 1.1007 1.0786 1.0634 1.0899 1.1396 1.1260 2.1497 1.8237 6.0200 6.0236 6.0812 6.1447 6.1650 1.0849 1.0598 1.0385 1.0362 1.0593 1.0858 1.0840 1.0996 1.1021 1.0970 1.0990 1.1000 1.0999 1.0880 1.0872 1.0871 1.0873 1.0907 1.0901 1.0957 1.0955 1.1014 1.1014</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="126">0.0009 0.0015 0.0016 0.0033 0.0060 0.0077 0.0114 0.0177 0.0349 0.0747 0.0857 0.0296 0.0459 0.0827 0.0718 0.0847 0.2046 0.1727 0.1565 0.1777 0.2193 0.2693 0.2706 0.3057 0.5072 0.4865 0.5021 0.5117 0.9637 0.9943 1.4156 1.4047 1.0462 0.5727 0.5145 0.6176 0.6493 0.9803 1.4478 1.2642 0.5675 0.5431 0.9030 0.8149 0.6853 0.7802 0.7301 0.7712 0.8760 0.7814 0.7793 1.0236 3.5113 3.5108 0.7681 0.7832 1.3634 1.3660 1.0889 1.0599 1.2267 1.1940 1.1688 1.7412 1.7095 2.0977 0.8538 0.8550 0.9342 0.9331 1.5565 1.3878 2.2782 1.9051 1.5017 1.3696 1.5613 1.3539 1.3489 1.3150 1.4435 1.3756 7.6685 7.9299 1.4080 1.4045 1.4522 2.0063 2.6316 2.6338 1.3909 1.3738 1.3595 1.3986 1.4697 1.4589 2.7894 2.3674 8.9958 9.0050 9.3028 9.4283 9.4793 5.5312 5.5186 5.4352 5.4556 5.5968 5.8360 5.8352 5.9839 6.0624 6.1124 6.1697 6.2061 6.2131 6.1994 6.2114 6.2236 6.2251 6.3046 6.3024 6.3817 6.3820 6.4909 6.4937</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="126">0.0299 0.1152 0.0855 1.9659 0.3387 0.2966 1.2244 0.2016 1.3781 2.9551 4.2586 0.2622 0.3270 1.2287 0.9367 6.4442 2.7687 5.2782 0.8588 1.1834 2.1631 0.0167 0.0119 2.7519 1.1820 4.1806 28.7024 18.6022 7.9197 7.4712 0.0341 0.5313 4.0912 80.4098 5.4604 67.9557 15.0688 20.1396 0.8982 10.3624 0.3521 0.2435 1.3963 1.4835 1.5799 5.4675 1.6206 3.2685 1.4626 0.0614 0.0648 5.1265 0.0345 0.0714 0.1223 0.2525 8.1290 6.0587 6.9824 14.7706 3.5617 7.1327 2.1575 10.1294 44.4727 96.4676 0.0294 0.5354 0.9202 0.0768 71.0530 1.9954 1.4998 2.8754 59.4166 8.4060 13.1685 1.3620 1.8173 2.9631 8.9349 6.3797 0.7838 0.5923 8.6898 27.9444 34.9747 25.0420 8.7060 6.4130 2.1056 0.8206 5.7062 17.0867 22.7668 2.0591 18.7039 15.5135 1.7169 1.9415 264.2003 12.6133 102.0202 97.4338 49.1911 20.9076 21.5310 19.2558 12.0092 8.6753 12.9328 20.8777 36.0036 31.5345 31.8700 24.5751 16.7283 9.8993 6.3263 6.4662 10.7484 7.6520 35.2667 42.7053 27.4748 22.5577</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="44">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="16632">-0.01 -0.09 -0.01 -0.01 -0.08 0.01 0.00 -0.08 0.00 -0.01 -0.07 0.02 -0.01 -0.08 0.00 -0.05 -0.05 0.01 0.00 -0.07 -0.01 0.02 -0.09 0.02 0.05 -0.01 0.00 -0.07 0.01 0.00 -0.01 -0.09 -0.01 0.03 0.05 -0.12 -0.12 0.01 -0.03 0.12 -0.01 0.13 -0.04 0.07 0.01 0.09 0.12 -0.11 -0.15 0.06 -0.04 0.18 0.06 0.13 -0.06 0.13 0.00 0.17 0.12 0.01 -0.11 0.13 -0.02 0.00 -0.08 0.01 0.00 -0.05 0.05 -0.06 -0.07 -0.04 -0.01 -0.13 0.02 -0.08 -0.08 0.00 -0.04 -0.04 0.01 0.00 -0.06 -0.01 0.01 -0.08 -0.02 0.00 -0.07 0.00 0.04 -0.10 0.04 0.02 -0.11 0.00 0.02 -0.08 0.03 -0.01 -0.09 -0.02 -0.03 0.05 -0.21 -0.15 -0.04 -0.05 0.13 -0.06 0.22 0.00 0.08 0.04 0.08 0.17 -0.21 -0.19 0.06 -0.06 0.24 0.06 0.23 -0.04 0.18 0.02 0.21 0.17 0.01 -0.13 0.17 -0.03 0.00 -0.06 -0.08 0.00 -0.05 -0.06 0.00 -0.04 -0.03 0.00 -0.03 -0.03 0.07 0.03 -0.01 -0.04 -0.03 -0.02 -0.06 -0.06 0.04 0.02 -0.03 -0.03 0.06 0.03 0.00 -0.04 0.00 0.01 0.00 -0.05 -0.07 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                             units="nonsi:hartree">-866.313972</scalar>
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               <property>
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                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.20939999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H23NO/c1-16(13-18-9-5-3-6-10-18)20(15-21)17(2)14-19-11-7-4-8-12-19/h3-12,15-17H,13-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,20,21,16,18,17,19,12,14,13,15,5,6,11,3,4,9,10,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,18.3,19.3,21.1/rA:44O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s4;s5;s6;s1s2;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
