<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000257846</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-2018</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">#popt=(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">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="4.09715"
                        y3="0.29036"
                        z3="-0.6137"/>
                  <atom elementType="C"
                        id="a2"
                        x3="6.53945"
                        y3="0.31383"
                        z3="-0.20111"/>
                  <atom elementType="C"
                        id="a3"
                        x3="5.15136"
                        y3="0.11249"
                        z3="0.42439"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.87263"
                        y3="-0.17324"
                        z3="0.21436"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.42559"
                        y3="0.04468"
                        z3="-0.03775"/>
                  <atom elementType="C"
                        id="a6"
                        x3="7.63995"
                        y3="0.19816"
                        z3="0.86241"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.60032"
                        y3="0.7407"
                        z3="-0.62042"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.75328"
                        y3="-0.00253"
                        z3="-0.29096"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.01375"
                        y3="-0.38891"
                        z3="0.24477"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.40603"
                        y3="-0.60444"
                        z3="0.54445"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.36812"
                        y3="1.13558"
                        z3="-1.05037"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.61789"
                        y3="1.53465"
                        z3="-1.38449"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.54246"
                        y3="-1.04828"
                        z3="1.05034"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.84151"
                        y3="-0.23053"
                        z3="-1.35136"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.27909"
                        y3="0.01473"
                        z3="1.0396"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.4908"
                        y3="-0.41245"
                        z3="-1.07823"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.92431"
                        y3="-0.18023"
                        z3="1.29455"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.98387"
                        y3="0.7653"
                        z3="-0.60552"/>
                  <atom elementType="C"
                        id="a19"
                        x3="9.02723"
                        y3="0.39191"
                        z3="0.2558"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.95178"
                        y3="-1.01694"
                        z3="1.0603"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.6570"
                        y3="-0.12958"
                        z3="0.24984"/>
                  <atom elementType="H"
                        id="a22"
                        x3="6.59206"
                        y3="1.30785"
                        z3="-0.69058"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.71548"
                        y3="-0.42778"
                        z3="-1.00407"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.08557"
                        y3="-0.88771"
                        z3="0.90879"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.97853"
                        y3="0.87273"
                        z3="1.22166"/>
                  <atom elementType="H"
                        id="a26"
                        x3="7.5848"
                        y3="-0.79061"
                        z3="1.35944"/>
                  <atom elementType="H"
                        id="a27"
                        x3="7.47423"
                        y3="0.94941"
                        z3="1.66028"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.3912"
                        y3="0.00425"
                        z3="-1.54769"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.6017"
                        y3="-1.36084"
                        z3="1.31162"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.43071"
                        y3="1.52247"
                        z3="-1.41152"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.90673"
                        y3="2.30109"
                        z3="-2.0804"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.00613"
                        y3="-1.74625"
                        z3="1.68726"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.19158"
                        y3="-0.25199"
                        z3="-2.37949"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.95836"
                        y3="0.19379"
                        z3="1.86735"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.20756"
                        y3="-0.58918"
                        z3="-1.8978"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.56521"
                        y3="-0.16106"
                        z3="2.32395"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.54326"
                        y3="1.45328"
                        z3="-1.23328"/>
                  <atom elementType="H"
                        id="a38"
                        x3="9.80808"
                        y3="0.31108"
                        z3="1.02106"/>
                  <atom elementType="H"
                        id="a39"
                        x3="9.24367"
                        y3="-0.35957"
                        z3="-0.51217"/>
                  <atom elementType="H"
                        id="a40"
                        x3="9.13059"
                        y3="1.37783"
                        z3="-0.21252"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.49183"
                        y3="-1.69957"
                        z3="1.71387"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.74542"
                        y3="-0.12271"
                        z3="0.27343"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
               </bondArray>
               <formula concise="C20H21N"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.22069999999985</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/C20H21N/c1-2-3-14-21-19-12-8-16(9-13-19)15-18-11-10-17-6-4-5-7-20(17)18/h4-13,15,21H,2-3,14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,6,2,21,20,18,13,16,17,12,11,14,15,3,10,9,7,5,8,4,1/E:(8,9)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42NCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s2;s4;s1;;s5s9;s5;s7s11;s4;s8;s8;s9s14;s9s15;s7;s6;s13;s18s20;s2;s2;s3;s3;s6;s6;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;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-14425.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=000257846.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">000257846</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 1 2 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 12 13 13 14 14 15 15 16 17 18 18 19 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">3 8 28 3 6 22 23 24 25 5 7 13 10 11 19 26 27 12 18 14 15 10 16 17 29 12 30 31 20 32 16 33 17 34 35 36 21 37 38 39 40 21 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4902 1.4128 1.0201 1.5358 1.5348 1.1092 1.1071 1.1133 1.1151 1.4849 1.4358 1.3832 1.3416 1.4895 1.5265 1.108 1.1084 1.4763 1.3839 1.4169 1.4126 1.467 1.4066 1.4052 1.095 1.3538 1.0765 1.0748 1.4097 1.0865 1.39 1.0863 1.3923 1.0857 1.0912 1.0904 1.4091 1.0864 1.0963 1.0961 1.0964 1.3934 1.0885 1.0887</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">3 3 8 3 3 3 6 6 22 1 1 1 2 2 24 5 5 7 4 4 10 2 2 2 19 19 26 4 4 12 1 1 14 10 10 16 5 5 9 5 5 12 7 7 11 4 4 20 8 8 16 8 8 17 9 9 14 9 9 15 7 7 21 6 6 6 38 38 39 13 13 21 18 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">8 28 28 6 22 23 22 23 23 2 24 25 24 25 25 7 13 13 10 11 11 19 26 27 26 27 27 12 18 18 14 15 15 16 17 17 9 29 29 12 30 30 11 31 31 20 32 32 16 33 33 17 34 34 14 35 35 15 36 36 21 37 37 38 39 40 39 40 40 21 41 41 20 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="75">119.2784 113.6033 115.1636 110.8539 109.8807 110.5659 109.8344 109.7603 105.8244 109.8794 111.6254 107.8811 110.3902 109.9933 106.9935 107.563 131.8639 120.5723 126.5768 105.0994 128.3204 111.5138 110.0231 109.9098 109.6794 109.6295 105.9315 107.8164 120.7805 131.4029 118.326 122.1368 119.3967 121.1933 119.7577 119.0374 125.1542 120.1648 114.6807 110.3678 121.66 127.9614 109.1516 122.6707 128.1769 118.3162 121.4432 120.2406 119.9533 120.2724 119.7702 119.8284 120.673 119.492 120.8099 119.4802 119.7047 120.9652 119.6345 119.3978 118.2188 121.3201 120.4611 111.1346 111.7702 111.6889 107.3308 107.2964 107.3763 121.0656 119.0991 119.8354 121.0466 119.1254 119.828</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="109">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">8 8 8 28 28 28 3 3 28 28 6 6 6 22 22 22 23 23 23 3 3 3 22 22 22 23 23 23 7 7 13 13 5 5 13 13 5 5 7 7 4 4 11 11 4 4 10 10 2 2 2 26 26 26 27 27 27 4 4 18 18 4 4 12 12 1 1 15 15 1 1 14 14 16 16 17 17 10 10 17 17 10 10 16 16 5 5 30 30 4 4 32 32 8 8 33 33 8 8 34 34 7 7 37 37 13 13 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">3 3 3 3 3 3 8 8 8 8 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 5 5 5 5 7 7 7 7 13 13 13 13 10 10 10 10 11 11 11 11 19 19 19 19 19 19 19 19 19 12 12 12 12 18 18 18 18 14 14 14 14 15 15 15 15 10 10 10 10 16 16 16 16 17 17 17 17 12 12 12 12 20 20 20 20 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="109">2 24 25 2 24 25 14 15 14 15 1 24 25 1 24 25 1 24 25 19 26 27 19 26 27 19 26 27 10 11 10 11 12 18 12 18 20 32 20 32 9 29 9 29 12 30 12 30 38 39 40 38 39 40 38 39 40 11 31 11 31 21 37 21 37 16 33 16 33 17 34 17 34 5 29 5 29 14 35 14 35 15 36 15 36 7 31 7 31 21 41 21 41 9 35 9 35 9 36 9 36 20 42 20 42 18 42 18 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="109">172.7299 49.9175 -67.3568 31.7452 -91.0672 151.6585 -160.8425 23.4965 -20.4369 163.9022 177.4414 -59.0206 58.8215 55.8504 179.3883 -62.7696 -60.5977 62.9403 -179.2176 179.8333 57.901 -58.3759 -58.5484 179.5192 63.2423 57.4026 -64.5298 179.1933 179.7767 0.4099 -0.5482 -179.915 -0.415 179.744 179.866 0.025 -179.6865 0.3094 -0.0463 179.9496 178.2414 -1.9751 -2.5378 177.2456 -0.2586 178.6333 -179.6104 -0.7185 179.8293 -60.2845 60.0416 -58.0401 61.8461 -177.8277 57.8765 177.7627 -61.9111 0.2594 -179.4492 -179.9227 0.3687 0.0004 179.9861 -179.7977 0.1879 -174.718 4.5422 1.065 -179.6749 175.0702 -3.9933 -0.5457 -179.6092 -50.9573 129.2488 130.2919 -49.502 -178.8643 0.308 -0.1047 179.0676 179.4109 -1.1673 0.6331 -179.945 0.0071 179.695 -178.7965 0.8914 0.0439 -179.9592 -179.952 0.0448 -0.7415 -179.912 179.9946 0.8241 -0.3033 -179.7264 178.7713 -0.6519 -0.0031 179.9916 -179.9888 0.0059 -0.0194 179.986 179.9838 -0.0109</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">238</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 14196 NPrTT= 72135 LenC2= 10919 LenP2D= 34429.</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= 252 RedAO= T EigKep= 4.29D-04 NBF= 252</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 13 out of a maximum of 238</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="120">0.00116 0.00274 0.00313 0.00408 0.00439 0.00686 0.01277 0.01313 0.01531 0.01681 0.01704 0.01787 0.01834 0.01848 0.01958 0.02018 0.02024 0.02042 0.02064 0.02077 0.02081 0.02106 0.02115 0.02120 0.02129 0.02154 0.02174 0.02211 0.02401 0.02621 0.03526 0.03597 0.03864 0.04124 0.04814 0.04834 0.05436 0.05516 0.05549 0.08234 0.08346 0.09001 0.12107 0.12213 0.12635 0.14337 0.15962 0.15973 0.15984 0.15998 0.15999 0.16000 0.16001 0.16001 0.16006 0.16008 0.16021 0.16044 0.16075 0.16440 0.21608 0.21944 0.21998 0.22011 0.22147 0.22518 0.22736 0.22944 0.23295 0.23485 0.23921 0.24579 0.24875 0.25092 0.25437 0.28786 0.29264 0.29541 0.30471 0.32115 0.32237 0.32642 0.32697 0.32736 0.32818 0.32882 0.33077 0.33900 0.34101 0.34125 0.34194 0.34289 0.34364 0.34777 0.34963 0.34976 0.35026 0.35226 0.35240 0.35338 0.35710 0.36426 0.36738 0.37961 0.39303 0.40783 0.41442 0.42070 0.42547 0.43408 0.44274 0.44639 0.45023 0.45307 0.45849 0.46891 0.47175 0.49824 0.51773 0.58509</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.08649561D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00227846 0.00000623 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000191 0.00000044 0.00000044</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="228">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="228">2.77305 2.62318 1.92784 2.91231 2.92032 2.09699 2.09654 2.10019 2.10058 2.81320 2.71674 2.66133 2.62011 2.78844 2.91686 2.09509 2.09493 2.77644 2.66601 2.70630 2.70003 2.75449 2.70803 2.70138 2.08186 2.61902 2.05917 2.06498 2.68030 2.07261 2.64275 2.07445 2.65102 2.06743 2.06460 2.07405 2.67772 2.07145 2.08800 2.09023 2.09037 2.68017 2.07121 2.07134 2.17217 2.05022 2.06078 1.96169 1.90932 1.90888 1.90617 1.90774 1.86766 1.93595 1.92129 1.92204 1.90843 1.90958 1.86516 1.88365 2.30309 2.09637 2.15649 1.84238 2.28407 1.96553 1.90691 1.90653 1.91198 1.91193 1.85784 1.87818 2.10711 2.29789 2.09493 2.12915 2.05903 2.18437 2.06521 2.03333 2.29642 2.00730 1.97940 1.91484 2.18713 2.17956 1.90566 2.17800 2.19937 2.07746 2.11715 2.08858 2.11496 2.07971 2.08845 2.09641 2.09846 2.08831 2.12210 2.09059 2.06954 2.14007 2.06954 2.07349 2.07281 2.10900 2.10137 1.94259 1.93847 1.93852 1.88079 1.88084 1.87994 2.10772 2.08894 2.08652 2.10488 2.09252 2.08578 3.12841 1.01385 -1.03828 -0.01836 -2.13291 2.09814 -3.13240 -0.00506 0.01440 -3.14145 3.12693 -1.03414 1.00312 1.00638 3.12849 -1.11744 -1.03401 1.08811 3.12536 3.13284 1.00402 -1.02187 -1.02799 3.12638 1.10049 1.00995 -1.11887 3.13843 3.12629 0.00607 -0.02884 3.13413 -0.01067 3.13518 -3.14062 0.00523 -3.13441 0.00576 -0.00770 3.13246 3.07197 -0.08210 -0.09685 3.03226 0.00111 3.08308 -3.11693 -0.03495 3.13931 -1.04825 1.04359 -1.01793 1.07770 -3.11365 1.01389 3.10952 -1.08183 0.01158 -3.11233 -3.13490 0.02437 -0.00019 -3.14014 -3.13635 0.00688 -3.13463 0.01957 0.02066 -3.10833 -3.13847 -0.00031 -0.01086 3.12730 -0.25446 2.89946 2.91316 -0.21610 -3.13730 -0.04344 -0.02131 3.07255 -3.13393 -0.00677 0.03145 -3.12458 -0.00777 3.11587 -3.09006 0.03358 0.00534 -3.13730 -3.13485 0.00570 -0.00420 -3.09862 3.12472 0.03030 -0.01573 3.14034 3.12928 0.00216 -0.00223 3.14126 3.13773 -0.00196 -0.00034 3.13936 -3.14089 -0.00119</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">0.000043 0.000011 0.009104 0.002278</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">-3.046265e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 1 2 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 12 13 13 14 14 15 15 16 17 18 18 19 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">3 8 28 3 6 22 23 24 25 5 7 13 10 11 19 26 27 12 18 14 15 10 16 17 29 12 30 31 20 32 16 33 17 34 35 36 21 37 38 39 40 21 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4674 1.3881 1.0202 1.5411 1.5454 1.1097 1.1094 1.1114 1.1116 1.4887 1.4376 1.4083 1.3865 1.4756 1.5435 1.1087 1.1086 1.4692 1.4108 1.4321 1.4288 1.4576 1.433 1.4295 1.1017 1.3859 1.0897 1.0927 1.4184 1.0968 1.3985 1.0978 1.4029 1.094 1.0925 1.0975 1.417 1.0962 1.1049 1.1061 1.1062 1.4183 1.096 1.0961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">3 3 8 3 3 3 6 6 22 1 1 1 2 2 24 5 5 7 4 4 10 2 2 2 19 19 26 4 4 12 1 1 14 10 10 16 5 5 9 5 5 12 7 7 11 4 4 20 8 8 16 8 8 17 9 9 14 9 9 15 7 7 21 6 6 6 38 38 39 13 13 21 18 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">8 28 28 6 22 23 22 23 23 2 24 25 24 25 25 7 13 13 10 11 11 19 26 27 26 27 27 12 18 18 14 15 15 16 17 17 9 29 29 12 30 30 11 31 31 20 32 32 16 33 33 17 34 34 14 35 35 15 36 36 21 37 37 38 39 40 39 40 40 21 41 41 20 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="75">124.4562 117.4692 118.074 112.3965 109.3962 109.3705 109.2153 109.3057 107.0093 110.9217 110.0819 110.1247 109.3451 109.4106 106.8656 107.925 131.9574 120.1133 123.5578 105.5608 130.8675 112.6165 109.258 109.2359 109.5482 109.5453 106.4467 107.6117 120.7283 131.6595 120.0307 121.991 117.9734 125.1554 118.328 116.5009 131.5751 115.0101 113.4115 109.7121 125.3131 124.8794 109.1862 124.7904 126.0148 119.0296 121.3035 119.6668 121.1784 119.1586 119.6591 120.1153 120.2331 119.6513 121.5872 119.7821 118.5757 122.6171 118.5757 118.8021 118.7635 120.837 120.3994 111.3022 111.0661 111.0688 107.7615 107.764 107.7126 120.7634 119.6875 119.5491 120.6006 119.8927 119.5066</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="108">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">8 8 8 28 28 28 3 3 28 28 6 6 6 22 22 22 23 23 23 3 3 3 22 22 22 23 23 23 7 7 13 13 5 5 13 13 5 5 7 7 4 4 11 11 4 4 10 10 2 2 2 26 26 26 27 27 27 4 4 18 18 4 4 12 12 1 1 15 15 1 1 14 14 16 16 17 17 10 10 17 17 10 10 16 16 5 5 30 30 4 4 32 32 8 8 33 33 8 8 34 34 7 7 37 37 13 13 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">3 3 3 3 3 3 8 8 8 8 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 5 5 5 5 7 7 7 7 13 13 13 13 10 10 10 10 11 11 11 11 19 19 19 19 19 19 19 19 19 12 12 12 12 18 18 18 18 14 14 14 14 15 15 15 15 10 10 10 10 16 16 16 16 17 17 17 17 12 12 12 12 20 20 20 20 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">2 24 25 2 24 25 14 15 14 15 1 24 25 1 24 25 1 24 25 19 26 27 19 26 27 19 26 27 10 11 10 11 12 18 12 18 20 32 20 32 9 29 9 29 12 30 12 30 38 39 40 38 39 40 38 39 40 11 31 11 31 21 37 21 37 16 33 16 33 17 34 17 34 5 29 5 29 14 35 14 35 15 36 15 36 7 31 7 31 21 41 21 41 9 35 9 35 9 36 9 36 20 42 20 42 18 42 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">179.2447 58.0894 -59.4889 -1.0517 -122.207 120.2146 -179.4732 -0.2901 0.8249 -179.992 179.1599 -59.2518 57.4744 57.6611 179.2494 -64.0244 -59.2444 62.3438 179.07 179.4983 57.5262 -58.5488 -58.8996 179.1282 63.0532 57.8658 -64.1064 179.8186 179.1232 0.3479 -1.6525 179.5722 -0.6112 179.6326 -179.9443 0.2995 -179.5882 0.3298 -0.4414 179.4766 176.011 -4.7041 -5.5492 173.7357 0.0635 176.6477 -178.5869 -2.0027 179.869 -60.0601 59.7931 -58.3232 61.7478 -178.399 58.0913 178.1623 -61.9845 0.6637 -178.3231 -179.6168 1.3964 -0.0106 -179.9168 -179.6996 0.3943 -179.6011 1.1215 1.1834 -178.094 -179.8212 -0.0179 -0.622 179.1813 -14.5795 166.1267 166.912 -12.3818 -179.7538 -2.4888 -1.2209 176.0441 -179.5607 -0.388 1.8019 -179.0254 -0.4449 178.5264 -177.0473 1.924 0.306 -179.7538 -179.6134 0.3268 -0.2408 -177.5378 179.0331 1.7361 -0.901 179.928 179.2945 0.1236 -0.1277 179.9809 179.7789 -0.1125 -0.0196 179.8723 -179.9598</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="N"
                                 id="a1"
                                 x3="4.097149"
                                 y3="0.290357"
                                 z3="-0.6137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="6.539454"
                                 y3="0.313828"
                                 z3="-0.201105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="5.151363"
                                 y3="0.112491"
                                 z3="0.424392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.872629"
                                 y3="-0.173238"
                                 z3="0.21436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.425586"
                                 y3="0.044683"
                                 z3="-0.037751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="7.639948"
                                 y3="0.198164"
                                 z3="0.862406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.600318"
                                 y3="0.740696"
                                 z3="-0.620415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.753277"
                                 y3="-0.002529"
                                 z3="-0.290961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.013752"
                                 y3="-0.388906"
                                 z3="0.244766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.406034"
                                 y3="-0.604436"
                                 z3="0.544448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.36812"
                                 y3="1.135582"
                                 z3="-1.050367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.617894"
                                 y3="1.534645"
                                 z3="-1.384494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.542457"
                                 y3="-1.04828"
                                 z3="1.050342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.841513"
                                 y3="-0.230526"
                                 z3="-1.351356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.279089"
                                 y3="0.014733"
                                 z3="1.039596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.490796"
                                 y3="-0.412445"
                                 z3="-1.078232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.924314"
                                 y3="-0.180229"
                                 z3="1.294548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.983874"
                                 y3="0.765301"
                                 z3="-0.605517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="9.027229"
                                 y3="0.39191"
                                 z3="0.255796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.95178"
                                 y3="-1.016944"
                                 z3="1.060302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.656999"
                                 y3="-0.129584"
                                 z3="0.249838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="6.592056"
                                 y3="1.307846"
                                 z3="-0.690576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.715482"
                                 y3="-0.427776"
                                 z3="-1.00407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.085573"
                                 y3="-0.887709"
                                 z3="0.908787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.978528"
                                 y3="0.872725"
                                 z3="1.221664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="7.584801"
                                 y3="-0.790607"
                                 z3="1.359443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="7.474225"
                                 y3="0.949413"
                                 z3="1.660283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.391203"
                                 y3="0.004251"
                                 z3="-1.547685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.6017"
                                 y3="-1.360835"
                                 z3="1.311622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.430713"
                                 y3="1.522472"
                                 z3="-1.411522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.906727"
                                 y3="2.301087"
                                 z3="-2.0804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.006134"
                                 y3="-1.746246"
                                 z3="1.68726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.191575"
                                 y3="-0.251991"
                                 z3="-2.379492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.95836"
                                 y3="0.19379"
                                 z3="1.867353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.207555"
                                 y3="-0.589176"
                                 z3="-1.897803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.565212"
                                 y3="-0.161055"
                                 z3="2.323949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.543261"
                                 y3="1.453275"
                                 z3="-1.233276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="9.808079"
                                 y3="0.311083"
                                 z3="1.021057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="9.243668"
                                 y3="-0.359569"
                                 z3="-0.512166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="9.130592"
                                 y3="1.377834"
                                 z3="-0.21252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.491834"
                                 y3="-1.69957"
                                 z3="1.713871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.745422"
                                 y3="-0.122714"
                                 z3="0.273426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                        </bondArray>
                        <formula concise="C20H21N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.22069999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H21N/c1-2-3-14-21-19-12-8-16(9-13-19)15-18-11-10-17-6-4-5-7-20(17)18/h4-13,15,21H,2-3,14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,6,2,21,20,18,13,16,17,12,11,14,15,3,10,9,7,5,8,4,1/E:(8,9)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42NCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s2;s4;s1;;s5s9;s5;s7s11;s4;s8;s8;s9s14;s9s15;s7;s6;s13;s18s20;s2;s2;s3;s3;s6;s6;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.477022 0.000000 1.490181 1.535767 0.000000 8.026080 10.431746 9.030957 0.000000 6.552720 8.970567 7.591333 1.484919 0.000000 3.839116 1.534771 2.528290 11.536782 10.106870 0.000000 8.709121 11.155831 9.827591 1.435847 2.356563 12.341686 0.000000 1.412776 3.800433 2.505150 6.647339 5.185264 5.024946 7.398397 0.000000 4.227587 6.578558 5.165144 3.892479 2.493629 7.673656 4.828476 2.818029 0.000000 5.694470 8.033047 6.597564 2.525664 1.341565 9.087082 3.656465 4.284865 1.466988 0.000000 6.534890 8.985622 7.730734 2.361375 1.489548 10.232247 2.307271 5.301009 3.110426 2.548864 0.000000 7.852660 10.298666 9.066116 2.353314 2.335659 11.557411 1.476255 6.644587 4.420791 3.631640 1.353819 0.000000 8.899650 11.235222 9.783116 1.383197 2.619095 12.247446 2.448512 7.491357 4.673625 3.207815 3.729608 3.668071 0.000000 2.429681 4.867242 3.771743 5.925046 4.473190 6.221444 6.555512 1.416945 2.431748 3.778947 4.435973 5.737774 6.869640 0.000000 2.472792 4.447416 2.939046 6.209668 4.826545 5.366922 7.113993 1.412634 2.434426 3.769439 5.217356 6.554445 6.903883 2.443006 0.000000 3.703445 6.154924 4.924868 4.557136 3.129992 7.432987 5.240112 2.430359 1.406573 2.503580 3.251240 4.557004 5.501704 1.390010 2.804580 0.000000 3.732257 5.831884 4.325598 4.917064 3.612123 6.740153 5.919184 2.427040 1.405244 2.484577 4.250895 5.545242 5.540644 2.800820 1.392274 2.423210 0.000000 10.092208 12.537987 11.201802 2.451614 3.674651 13.714407 1.383855 8.776464 6.166579 4.914796 3.661786 2.607021 2.847565 7.923675 8.458505 6.597871 7.226848 0.000000 5.007197 2.530589 3.889581 12.912298 11.461837 1.526454 13.660140 6.310071 9.047241 10.484703 11.494046 12.802169 13.669010 7.389511 6.803969 8.677402 8.189236 15.040429 0.000000 10.270944 12.625095 11.178541 2.397984 3.842762 13.647370 2.782186 8.867523 6.053685 4.593482 4.683045 4.234933 1.409707 8.195728 8.295299 6.815096 6.930774 2.439750 15.066612 0.000000 10.796932 13.211599 11.812133 2.784938 4.244754 14.313817 2.396803 9.426659 6.675792 5.280617 4.656787 3.831039 2.440512 8.648625 8.972080 7.275627 7.653123 1.409095 15.692896 1.393411 0.000000 2.695506 1.109243 2.178904 10.607646 9.129054 2.177435 11.206954 4.075905 6.857690 8.315741 8.969051 10.236017 11.513449 5.036951 4.823621 6.350988 6.186953 12.587915 2.768506 12.877036 13.359942 0.000000 2.742949 1.107120 2.186060 10.661025 9.204136 2.174896 11.382436 4.048262 6.817205 8.269712 9.217269 10.524946 11.460664 4.890306 4.904484 6.225147 6.235587 12.761501 2.757412 12.847890 13.434450 1.768020 0.000000 2.163975 2.188452 1.113269 9.013439 7.627765 2.775987 9.940153 2.768130 5.139367 6.507991 7.968032 9.320798 9.630409 4.008000 2.950909 5.028528 4.238563 11.294167 4.195292 11.039149 11.785456 3.106109 2.554831 0.000000 2.117674 2.184749 1.115110 8.969486 7.555970 2.768981 9.755254 2.829460 5.214887 6.588115 7.694443 9.007145 9.714359 4.204576 2.838357 5.203933 4.189353 11.114153 4.189996 11.093625 11.718983 2.539580 3.108409 1.791223 0.000000 4.150361 2.178953 2.758900 11.531048 10.141879 1.108041 12.439528 5.166094 7.663201 9.029617 10.420078 11.765898 12.133933 6.375538 5.376007 7.510671 6.688711 13.798219 2.167252 13.541778 14.300246 3.097035 2.544318 2.541389 3.094885 0.000000 4.124318 2.177735 2.761078 11.493569 10.085044 1.108353 12.289822 5.196239 7.710606 9.083971 10.210487 11.517303 12.196862 6.495358 5.314915 7.623805 6.656665 13.648743 2.166844 13.582494 14.242369 2.536382 3.093722 3.105708 2.535108 1.769294 0.000000 1.020124 2.554231 2.116281 8.451463 6.982131 4.049751 9.069158 2.064510 4.746528 6.193180 6.871367 8.155634 9.363111 2.567992 3.339934 3.950594 4.486830 10.445530 4.989545 10.715490 11.194274 2.697730 2.425786 2.704070 2.961164 4.391157 4.548562 0.000000 6.237802 8.448149 6.968624 2.787739 2.115438 9.382981 4.140158 4.835193 2.166221 1.094980 3.521149 4.440482 2.968840 4.497195 4.126343 3.315024 2.788345 5.234436 10.824094 4.370883 5.310312 8.846937 8.683809 6.716081 6.949553 9.204306 9.371831 6.778937 0.000000 5.719431 8.151656 6.977274 3.388492 2.249640 9.444651 3.359080 4.592065 2.912582 2.889665 1.076498 2.187382 4.727842 3.712692 4.695092 2.747214 3.970914 4.685534 10.650196 5.744440 5.727431 8.057956 8.386297 7.324943 6.959469 9.711234 9.437283 6.018159 3.969661 0.000000 8.381902 10.798317 9.649504 3.374814 3.384901 12.099921 2.246652 7.270790 5.292694 4.646004 2.187849 1.074776 4.628602 6.323198 7.295623 5.263630 6.394229 2.974636 13.281189 5.005555 4.347662 10.636850 11.019823 9.998256 9.586011 12.387345 12.055945 8.626406 5.498057 2.680352 0.000000 8.666335 10.909595 9.429183 2.159077 2.946391 11.836061 3.444314 7.255587 4.481366 3.061090 4.299142 4.511169 1.086491 6.762068 6.559310 5.445122 5.188058 3.933974 13.284929 2.170368 3.421529 11.282873 11.132595 9.165274 9.370162 11.634882 11.792623 9.167572 2.463929 5.188426 5.530465 0.000000 2.653936 4.895873 4.093282 6.596123 5.185551 6.355888 7.085873 2.177086 3.412974 4.649348 4.948005 6.158898 7.599015 1.086309 3.430592 2.147480 3.887116 8.427327 7.354286 8.873081 9.231772 4.964853 4.731640 4.426301 4.690460 6.584575 6.757925 2.365571 5.407661 4.148091 6.617926 7.561935 0.000000 2.731628 4.137289 2.626406 7.037720 5.713014 4.788236 7.976322 2.176906 3.412190 4.629814 6.145848 7.457849 7.646731 3.433290 1.085657 3.890098 2.146005 9.295443 6.282320 9.028167 9.755822 4.581252 4.769421 2.571677 2.226869 4.757202 4.583326 3.708295 4.849726 5.637409 8.194808 7.231898 4.338476 0.000000 4.577442 7.015435 5.882425 4.250530 2.963314 8.355954 4.764100 3.419448 2.163258 2.720510 2.891536 4.050249 5.262481 2.150794 3.895692 1.091157 3.411667 6.072106 9.533192 6.475299 6.813143 7.161760 6.982353 5.998606 6.226049 8.448138 8.604474 4.650087 3.583226 2.488301 4.697961 5.349831 2.470130 4.981210 0.000000 4.616073 6.503305 4.971511 4.913751 3.816389 7.233052 6.013745 3.413285 2.163106 2.692401 4.655289 5.841774 5.338307 3.891226 2.148916 3.412268 1.090407 7.233978 8.728617 6.693320 7.514204 6.896947 6.998048 4.792116 4.664879 7.113455 7.029086 5.445648 2.675778 4.557601 6.742305 4.880103 4.977518 2.462022 4.313194 0.000000 10.721687 13.172743 11.887380 3.445790 4.513165 14.392033 2.158332 9.456899 6.969409 5.812536 4.191204 2.930403 3.933943 8.552986 9.223297 7.278936 8.051267 1.086418 15.677499 3.422328 2.172097 13.147328 13.393474 12.053979 11.794719 14.538203 14.321888 11.034538 6.230148 5.116122 2.896155 5.020307 8.973244 10.073778 6.689871 8.111122 0.000000 5.940335 3.489641 4.698984 13.713027 12.282288 2.176858 14.507960 7.182616 9.849947 11.261512 12.378627 13.694544 14.414805 8.329937 7.534843 9.578218 8.901543 15.881997 1.096305 15.815763 16.489019 3.777040 3.769776 4.873579 4.866235 2.504235 2.502589 6.002927 11.535285 11.562671 14.201234 13.982450 8.360139 6.902798 10.471062 9.346177 16.545481 0.000000 5.188388 2.804103 4.224564 13.137725 11.685888 2.184590 13.888061 6.503967 9.260948 10.704791 11.720015 13.029535 13.891472 7.450691 7.145168 8.771317 8.515165 15.269318 1.096053 15.290730 15.920576 3.137379 2.576499 4.425810 4.766145 2.537825 3.092555 4.975046 11.043131 10.876274 13.508195 13.502504 7.295923 6.743398 9.555016 9.132281 15.907028 1.766099 0.000000 5.165182 2.801113 4.223862 13.102359 11.634135 2.183828 13.751735 6.525466 9.297701 10.748157 11.531741 12.803203 13.943928 7.550791 7.097107 8.865700 8.487745 15.131977 1.096380 15.324261 15.866131 2.584105 3.117617 4.769926 4.421725 3.092357 2.536629 5.111869 11.180582 10.630131 13.202767 13.636078 7.449970 6.619991 9.690733 9.064634 15.707237 1.765972 1.766676 0.000000 11.022883 13.324240 11.853706 3.382079 4.758673 14.284035 3.870610 9.611003 6.796967 5.332188 5.717002 5.321611 2.159750 8.999910 8.962286 7.629525 7.581786 3.422451 15.727097 1.088480 2.153028 13.638698 13.543923 11.633728 11.765550 14.110403 14.215160 11.488309 4.918329 6.764952 6.089707 2.486281 9.708383 9.639219 7.332757 7.248525 4.316104 16.438062 15.948569 16.038753 0.000000 11.882933 14.299421 12.899813 3.873573 5.331558 15.399983 3.381731 10.514545 7.763792 6.363438 5.679006 4.746791 3.423340 9.724241 10.054687 8.351420 8.729852 2.159667 16.780553 2.153131 1.088700 14.440882 14.520427 12.869473 12.798006 15.383148 15.320264 12.273151 6.352646 6.739528 5.113794 4.314749 10.285844 10.826436 7.858197 8.559950 2.489796 17.574770 17.008893 16.949562 2.476457 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5294166 0.0823807 0.0797334</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-9.90233 -9.90110 -9.90046 -9.90039 -9.89948 -9.89745 -9.89672 -9.89333 -9.89280 -9.89194 -9.89081 -9.89028 -9.88958 -9.88928 -9.88755 -9.88502 -0.85486 -0.79685 -0.77676 -0.74082 -0.73038 -0.70521 -0.68115 -0.67706 -0.65891 -0.63784 -0.63191 -0.58409 -0.57014 -0.54937 -0.53998 -0.53119 -0.52597 -0.50437 -0.48680 -0.47179 -0.44614 -0.44245 -0.43392 -0.41345 -0.41009 -0.39973 -0.39174 -0.38961 -0.38416 -0.37746 -0.37587 -0.36789 -0.36329 -0.34831 -0.34527 -0.34256 -0.33900 -0.32774 -0.31965 -0.30780 -0.30665 -0.30150 -0.29503 -0.29146 -0.29041 -0.28178 -0.27578 -0.25925 -0.23981 -0.22703 -0.20199 -0.18495 -0.16638</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="178">-0.07986 -0.03337 -0.02844 -0.01132 0.01541 0.05671 0.07176 0.07924 0.08220 0.09295 0.10115 0.10530 0.11362 0.12254 0.12442 0.13473 0.13578 0.13824 0.14018 0.14159 0.14633 0.14892 0.15363 0.16413 0.16998 0.17417 0.17536 0.17613 0.18225 0.18527 0.19234 0.19453 0.20245 0.21176 0.21648 0.22289 0.22538 0.23065 0.24051 0.24396 0.24750 0.25721 0.26023 0.27263 0.27830 0.28352 0.28635 0.28771 0.29872 0.30142 0.30835 0.31085 0.31562 0.32254 0.33226 0.33401 0.33931 0.34174 0.34591 0.35196 0.35518 0.36002 0.36833 0.37408 0.37641 0.37821 0.38309 0.38958 0.39133 0.39424 0.40294 0.40826 0.40910 0.41548 0.41886 0.42330 0.43001 0.43152 0.44008 0.44235 0.44662 0.45458 0.45839 0.46202 0.46733 0.47847 0.48548 0.48755 0.50387 0.51323 0.52857 0.53277 0.54013 0.56308 0.56556 0.58525 0.58610 0.59834 0.63102 0.64331 0.64573 0.64983 0.66130 0.67042 0.67792 0.68744 0.69685 0.72592 0.73911 0.76381 0.77511 0.79644 0.80224 0.82682 0.84144 0.86071 0.87278 0.90296 0.90868 0.92985 0.94037 0.95542 0.96241 0.97247 0.97281 0.98122 0.99344 1.00466 1.01901 1.02556 1.02929 1.04351 1.05342 1.06845 1.08389 1.09538 1.10135 1.11986 1.12846 1.14125 1.16190 1.17073 1.18340 1.18887 1.21699 1.22703 1.25388 1.26611 1.29128 1.30304 1.35618 1.39892 1.42280 1.43987 1.47661 1.48731 1.54419 22.27306 22.40669 22.49631 22.50123 22.54506 22.56902 22.57888 22.58424 22.60635 22.61813 22.64044 22.66303 22.66613 22.71143 22.73256 22.73416 22.76856 22.79604 22.80896 22.82845 31.54318</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="252">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.9997 -11.3884 -1.6112 -1.4231 -0.8994 -4.7041</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">25.4928 -23.2649 -7.5868 -34.1153 -8.4098 -4.3243 -6.8443 -9.7442 -1.7813 33.1134</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15536.7097 -498.9463 -716.3207 -173.9064 -98.1496 -118.8148 102.9924 -152.6897 117.4840 -2888.1289 -2874.9300 -188.4739 -78.3341 -38.6315 -38.3038</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="N"
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                                 x3="4.211278"
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                                 z3="-0.520036">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="5.246032"
                                 y3="0.025779"
                                 z3="0.492741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-3.943895"
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                                 z3="0.170471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-2.553948"
                                 y3="0.212827"
                                 z3="-0.265141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="7.770904"
                                 y3="0.000664"
                                 z3="0.942714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-4.846457"
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                                 z3="-0.774991">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                           </atom>
                           <atom elementType="C"
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                                 x3="-0.004914"
                                 y3="-0.064074"
                                 z3="0.128581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.425231"
                                 y3="-0.196806"
                                 z3="0.428102">
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                           </atom>
                           <atom elementType="C"
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                                 x3="-2.693119"
                                 y3="1.018744"
                                 z3="-1.493337">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-4.036019"
                                 y3="1.194082"
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.4481"
                                 y3="-0.828988"
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.918845"
                                 y3="0.3937"
                                 z3="-1.35411">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.322376"
                                 y3="-0.22781"
                                 z3="0.98317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.539308"
                                 y3="0.292448"
                                 z3="-1.148247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.936187"
                                 y3="-0.336059"
                                 z3="1.169658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.242663"
                                 y3="0.371178"
                                 z3="-0.622372">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="9.18387"
                                 y3="0.185503"
                                 z3="0.349528">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.852291"
                                 y3="-0.958183"
                                 z3="1.413772">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.74098"
                                 y3="-0.3644"
                                 z3="0.48147">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a22"
                                 x3="6.739079"
                                 y3="1.250466"
                                 z3="-0.513885">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.798019"
                                 y3="-0.478769"
                                 z3="-0.948402">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a24"
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                                 y3="-1.007216"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a25"
                                 x3="5.107186"
                                 y3="0.717505"
                                 z3="1.351723">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="7.676974"
                                 y3="-1.019567"
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
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                                 y3="0.705291"
                                 z3="1.786512">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.52021"
                                 y3="0.537626"
                                 z3="-1.453124">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.625227"
                                 y3="-0.706659"
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.869551"
                                 y3="1.461431"
                                 z3="-2.05292">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
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                                 y3="1.766937"
                                 z3="-2.62572">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.777236"
                                 y3="-1.300904"
                                 z3="1.989325">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.301903"
                                 y3="0.653578"
                                 z3="-2.349493">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
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                                 y3="-0.436528"
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                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.128771"
                                 y3="0.448137"
                                 z3="-1.998586">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.556721"
                                 y3="-0.628242"
                                 z3="2.157196">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.932439"
                                 y3="0.82568"
                                 z3="-1.342939">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="9.964652"
                                 y3="0.023585"
                                 z3="1.114392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="9.36564"
                                 y3="-0.529293"
                                 z3="-0.474784">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="9.314703"
                                 y3="1.206546"
                                 z3="-0.055418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.256487"
                                 y3="-1.524004"
                                 z3="2.260984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.822478"
                                 y3="-0.479011"
                                 z3="0.61811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                        </bondArray>
                        <formula concise="C20H21N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.22069999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H21N/c1-2-3-14-21-19-12-8-16(9-13-19)15-18-11-10-17-6-4-5-7-20(17)18/h4-13,15,21H,2-3,14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,6,2,21,20,18,13,16,17,12,11,14,15,3,10,9,7,5,8,4,1/E:(8,9)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42NCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s2;s4;s1;;s5s9;s5;s7s11;s4;s8;s8;s9s14;s9s15;s7;s6;s13;s18s20;s2;s2;s3;s3;s6;s6;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.416767 7.321235 2.188141 3.460821 4.725433 5.081003 6.385685 7.797285 1.097751 3.447304 2.163365 3.902433 8.721944 7.407109 9.124189 9.530182 4.838828 4.843585 4.628704 4.644641 6.745244 6.743481 2.395372 5.586729 4.259297 6.839413 7.720186 0.000000 2.724974 4.181021 2.649377 7.143426 5.965757 4.871402 8.315721 2.193746 3.465892 4.643117 6.743544 8.071114 7.477813 3.451660 1.094038 3.921107 2.164142 9.592035 6.387366 8.875497 9.831105 4.719289 4.699651 2.416565 2.448376 4.736033 4.767992 3.736390 4.652010 6.502413 8.940910 6.832971 4.363147 0.000000 4.588671 7.046592 5.939158 4.422042 2.990265 8.441348 4.874102 3.443776 2.191470 2.825875 2.675210 3.983400 5.560024 2.147334 3.918660 1.092540 3.433201 6.267341 9.607700 6.810330 7.108600 7.072159 7.066998 6.198489 6.221927 8.625928 8.634681 4.681727 3.874893 2.014952 4.552431 5.681009 2.464451 5.012530 0.000000 4.617376 6.557886 5.018744 4.948481 4.031300 7.342678 6.250929 3.441590 2.179220 2.665341 5.157559 6.322709 5.088353 3.902437 2.157828 3.431316 1.097541 7.413263 8.851980 6.460416 7.492270 6.991835 6.972867 4.786097 4.813164 7.174718 7.205281 5.486612 2.316222 5.289481 7.320290 4.389059 4.999897 2.472908 4.347300 0.000000 11.188147 13.656308 12.341989 3.473987 4.550650 14.902790 2.185713 9.859068 7.137761 5.874640 4.246378 2.953441 3.961239 8.861825 9.600636 7.493279 8.341346 1.096166 16.217573 3.456637 2.186645 13.703217 13.797924 12.430585 12.337968 14.972647 14.893251 11.456801 6.160417 5.151804 2.956454 5.057830 9.290632 10.497994 6.845605 8.393590 0.000000 5.985871 3.532624 4.759394 13.941040 12.595804 2.200574 14.938860 7.256211 10.018570 11.412668 12.961857 14.346122 14.438692 8.424102 7.647535 9.696852 9.035794 16.303810 1.104923 15.850210 16.722119 3.815867 3.812485 4.921654 4.912517 2.526879 2.525327 6.041384 11.615990 12.334814 14.984650 13.833266 8.432858 7.016478 10.571096 9.487965 17.093668 0.000000 5.215307 2.838824 4.267948 13.332257 11.944508 2.198485 14.252775 6.556410 9.401476 10.833681 12.200308 13.575652 13.925619 7.555123 7.198895 8.890048 8.590530 15.634953 1.106103 15.340665 16.135824 3.172994 2.611426 4.450813 4.798444 2.545927 3.107684 5.057040 11.148349 11.518811 14.160232 13.394118 7.403383 6.767662 9.665463 9.194246 16.377332 1.786049 0.000000 5.210419 2.836805 4.271859 13.324197 11.912026 2.198576 14.196823 6.557829 9.407635 10.842019 12.095068 13.462648 13.974679 7.552883 7.213091 8.890299 8.606972 15.590091 1.106177 15.390981 16.141285 2.616479 3.157754 4.804646 4.463453 3.107920 2.547461 5.038671 11.198855 11.364090 14.004627 13.485813 7.399184 6.789670 9.671107 9.217611 16.302527 1.786137 1.786505 0.000000 10.977548 13.240781 11.740377 3.429538 4.806942 14.171456 3.913855 9.601384 6.764666 5.334974 5.766983 5.358230 2.180109 9.142349 8.769825 7.816981 7.371348 3.450456 15.651860 1.096037 2.178551 13.575062 13.483798 11.507038 11.618270 13.971263 14.070135 11.583701 4.783903 6.838699 6.165024 2.504049 9.962149 9.329370 7.718949 6.872625 4.355018 16.335087 15.891027 15.977597 0.000000 12.110299 14.511411 13.078856 3.923215 5.386667 15.604135 3.429841 10.726564 7.843859 6.406287 5.745590 4.787967 3.452894 9.977207 10.154528 8.581062 8.777178 2.181154 17.021445 2.178146 1.096104 14.707530 14.704179 12.993380 13.005616 15.526915 15.539603 12.556493 6.248546 6.807133 5.196502 4.349681 10.610963 10.887482 8.179232 8.520683 2.517956 17.801148 17.222902 17.233042 2.498674 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4737799 0.0794614 0.0757378</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= 234 234 234 234 234 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 14196 NPrTT= 72135 LenC2= 10763 LenP2D= 33942.</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= 252 RedAO= T EigKep= 4.70D-04 NBF= 252</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</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= 234 234 234 234 234 MxSgAt= 42 MxSgA2= 42.</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">-827.961286752902</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.096708167523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135421414620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.304093598500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.207385430977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.303823275541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000270322959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.317070546981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013247271440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.317699556529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000629009548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.317750699138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051142609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.317766069327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015370189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.317922639880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000156570552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.317927311163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004671283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.317922937097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004374066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.317928114069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005176972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.317928268303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000154234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.317928270215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.317928270334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.317928270313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</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">-828.317928270</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.246709390659e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.751729320378e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.684331196721e+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=      212170 IEndB=      212170 NGot=   402653184 MDV=   402521411</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402521411 LenY=   402457466</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">1.82162107e+00 -2.64714131e-01 -4.19248377e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000539081 -0.011789963 0.016607224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003138056 0.003034583 0.003904432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006905188 0.009700128 -0.007326134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009256671 0.009979818 -0.010190182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030671653 0.016001450 -0.017671903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000386665 -0.000687967 0.001567263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018653245 0.000858808 -0.001521089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015799177 0.009072237 -0.012836993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012571671 -0.002782610 0.004568762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023577757 -0.012163771 0.012682512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020060500 -0.013165771 0.010836638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022166552 -0.003230618 0.002992487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002590605 -0.006251373 0.005910108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000437831 0.000563595 0.000709603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005705557 0.000934311 0.003234514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002698263 0.001275129 -0.009812925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000494732 -0.004506942 0.006068756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011113146 0.002054307 -0.001380657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006006572 0.000179428 0.002574489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000608601 -0.010587961 0.010076003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012138167 0.005849819 -0.005150182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001138606 0.000166780 0.001676591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000440029 -0.003121562 -0.000310692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000230921 -0.000552611 -0.000750926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003133474 -0.002912576 -0.002988904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000642748 -0.000849393 -0.000459156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000859481 0.000653754 -0.000564981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000159377 0.000685716 -0.004109934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004103889 0.000246739 0.004640117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007678224 0.005866332 -0.004634511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000722174 0.009852489 -0.008478098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002889248 -0.004580982 0.004034399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003592688 -0.000042098 -0.006351921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003828322 0.000919236 0.003739585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001952812 -0.001524453 -0.001557990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001699007 -0.000078236 0.003547887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003429507 0.003979754 -0.003665355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004890033 -0.000393454 0.003916169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000352759 -0.004924849 -0.004538989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000445183 0.005883711 -0.002583042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003267901 -0.002959282 0.002898403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005124953 -0.000651651 0.000698623</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.030671653</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007554790</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">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">-828.332259017968</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.332432440255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000173422288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.332432715034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000274779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.332642089965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000209374931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.332645568354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003478389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.332641880040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003688315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.332646634606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004754567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.332646773029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000138423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.332646773425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.332646773752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.332646773791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.332646773790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-828.332646774</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.238785616986e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.712927864996e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.665317801843e+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=      212170 IEndB=      212170 NGot=   402653184 MDV=   402521411</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402521411 LenY=   402457466</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">
                  <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="252">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="252">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="252">-14.024922 -9.955801 -9.944031 -9.913289 -9.909023 -9.908161 -9.907633 -9.907094 -9.906619 -9.906204 -9.903313 -9.901414 -9.893912 -9.891382 -9.890947 -9.890559 -9.889584 -9.889245 -9.889011 -9.888763 -9.886955 -0.867830 -0.786813 -0.773385 -0.735995 -0.727354 -0.701160 -0.680403 -0.673546 -0.658369 -0.630634 -0.627674 -0.592693 -0.571235 -0.553279 -0.537977 -0.533155 -0.525150 -0.496565 -0.487901 -0.473727 -0.449529 -0.443378 -0.443225 -0.413108 -0.404573 -0.399376 -0.395436 -0.390996 -0.382697 -0.377705 -0.374813 -0.362830 -0.354166 -0.351198 -0.347831 -0.336503 -0.335035 -0.328665 -0.324586 -0.310118 -0.307173 -0.303766 -0.297614 -0.296446 -0.289167 -0.285315 -0.273867 -0.264175 -0.232372 -0.228593 -0.202793 -0.178769 -0.161498 -0.086017 -0.037929 -0.026736 -0.004534 0.018289 0.047327 0.072881 0.073107 0.075796 0.088525 0.099364 0.102553 0.112247 0.115082 0.117657 0.123683 0.131809 0.137106 0.137270 0.138686 0.141607 0.142639 0.150297 0.157177 0.166528 0.166964 0.172973 0.177740 0.179390 0.181898 0.190167 0.202323 0.209746 0.215396 0.218977 0.219404 0.222428 0.230436 0.237186 0.247400 0.251564 0.255937 0.260582 0.273064 0.279985 0.281592 0.285677 0.287690 0.290731 0.293793 0.305937 0.309454 0.315668 0.321037 0.324291 0.326631 0.333841 0.340622 0.343377 0.345191 0.356762 0.358055 0.361287 0.365005 0.369698 0.372639 0.378247 0.381911 0.384695 0.389423 0.396544 0.402015 0.403601 0.411202 0.414689 0.416135 0.426159 0.429556 0.435158 0.436588 0.441811 0.448106 0.458023 0.462517 0.465467 0.468719 0.475171 0.478859 0.483695 0.507782 0.519036 0.532801 0.548040 0.555073 0.558494 0.575825 0.586647 0.591165 0.621759 0.624602 0.626962 0.633533 0.644663 0.661508 0.672255 0.676654 0.714134 0.724068 0.729952 0.762409 0.765789 0.780251 0.806293 0.831289 0.836509 0.871965 0.886963 0.905025 0.923934 0.937756 0.949777 0.957291 0.961176 0.964284 0.979813 0.985458 1.000836 1.004992 1.019533 1.023861 1.040326 1.047422 1.059307 1.069696 1.081433 1.106201 1.109162 1.119852 1.121935 1.129307 1.163146 1.167142 1.180468 1.200677 1.214209 1.236091 1.248283 1.274189 1.304523 1.313286 1.343150 1.401738 1.409934 1.427981 1.471374 1.482524 1.538128 22.268286 22.422836 22.491781 22.505032 22.540819 22.572408 22.574407 22.583074 22.600839 22.611948 22.628349 22.652100 22.667104 22.702198 22.734876 22.742887 22.757544 22.789672 22.801418 22.823740 31.531773</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="252">22.046045 15.956798 15.958874 15.957668 15.954597 15.958937 15.954373 15.953532 15.954223 15.954709 15.954323 15.954017 15.957657 15.953753 15.953470 15.952921 15.954739 15.955344 15.955999 15.956585 15.954703 1.833265 1.474552 1.505046 1.422986 1.493058 1.550375 1.571005 1.571546 1.561585 1.671282 1.635869 1.435488 1.524498 1.457290 1.347864 1.374556 1.556060 1.437435 1.168410 1.379365 1.327531 0.875875 1.255104 1.271265 1.239451 1.316452 0.975075 1.202398 1.373698 1.227976 1.273900 1.332478 1.342439 1.201221 1.038785 1.141538 1.182285 1.472868 1.038443 1.325871 1.273223 1.392773 1.102276 1.342330 1.460786 1.099979 1.453364 1.095919 1.138396 1.134497 1.284748 1.230961 1.390572 1.407877 1.358471 1.406529 1.564405 1.465902 1.230736 1.143527 1.370936 1.193241 1.173873 1.034807 1.294955 1.469272 1.171958 1.226026 1.156089 1.176887 1.243373 1.240494 1.321849 1.715834 1.155923 1.254012 1.224058 0.974708 1.179638 1.075049 1.228388 1.338987 1.327824 1.115006 1.344575 1.132812 1.086266 1.839332 1.637136 1.682231 1.011497 1.361393 1.208182 1.185347 1.128823 1.292009 1.228777 1.312455 1.736910 1.583254 1.231929 1.268178 1.373231 1.411266 1.448619 1.637962 1.466560 1.392297 1.474939 1.555618 1.595238 1.709802 1.798282 1.384798 1.828993 1.437830 1.697932 1.743009 2.186143 1.882373 1.427346 1.832560 1.774746 1.741528 1.561286 2.155938 1.776574 1.648250 1.618532 2.112104 1.969112 1.582369 2.105658 2.349566 1.784311 1.752662 1.826116 1.824715 1.872194 2.101241 2.154588 2.444445 2.043202 1.570868 1.866302 2.011538 1.962270 1.935753 2.316450 2.307506 2.444803 2.412833 2.600884 2.407474 2.826818 2.412093 2.843268 2.242562 2.310892 2.737627 2.398981 2.084023 2.427818 2.265188 2.706289 2.468464 2.247416 2.799297 2.671312 2.646838 2.978004 2.891366 2.902845 2.851005 2.991173 2.970211 2.979209 2.943415 2.993857 2.844227 2.427116 3.002826 2.941075 2.846783 3.060023 2.770880 2.587415 2.674720 2.712701 2.777813 2.606043 2.810433 2.724684 2.606983 2.533304 2.640477 2.879303 2.751434 2.626967 2.713402 2.872827 2.754688 2.866386 2.747243 2.791765 2.847228 2.987733 3.051293 2.890610 3.658136 57.413684 57.407755 57.414141 57.406781 57.408484 57.406977 57.405181 57.404860 57.404317 57.400343 57.389116 57.372405 57.406435 57.400648 57.398573 57.396508 57.396290 57.383046 57.391623 57.384423 80.070060</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.238785616986D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5428S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T17:46:20.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.390155 -0.401220 -0.359120 0.097292 0.375121 -0.342701 0.352980 0.429185 0.400607 -0.461053 -0.421932 -0.446310 -0.400942 -0.449303 -0.355380 -0.394275 -0.410319 -0.444513 -0.701409 -0.255989 -0.241911 0.213833 0.188900 0.209568 0.206955 0.197381 0.198889 0.273798 0.237039 0.272052 0.256910 0.239023 0.227421 0.241021 0.265912 0.241316 0.248729 0.222711 0.213149 0.215595 0.225685 0.225459</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="69">-9.90816 -9.90763 -9.90709 -9.90662 -9.90620 -9.90331 -9.90141 -9.89391 -9.89138 -9.89095 -9.89056 -9.88958 -9.88925 -9.88901 -9.88876 -9.88695 -0.86783 -0.78681 -0.77339 -0.73600 -0.72735 -0.70116 -0.68040 -0.67355 -0.65837 -0.63063 -0.62767 -0.59269 -0.57124 -0.55328 -0.53798 -0.53316 -0.52515 -0.49656 -0.48790 -0.47373 -0.44953 -0.44338 -0.44322 -0.41311 -0.40457 -0.39938 -0.39544 -0.39100 -0.38270 -0.37770 -0.37481 -0.36283 -0.35417 -0.35120 -0.34783 -0.33650 -0.33504 -0.32866 -0.32459 -0.31012 -0.30717 -0.30377 -0.29761 -0.29645 -0.28917 -0.28531 -0.27387 -0.26417 -0.23237 -0.22859 -0.20279 -0.17877 -0.16150</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="178">-0.08602 -0.03793 -0.02674 -0.00453 0.01829 0.04733 0.07288 0.07311 0.07580 0.08852 0.09936 0.10255 0.11225 0.11508 0.11766 0.12368 0.13181 0.13711 0.13727 0.13869 0.14161 0.14264 0.15030 0.15718 0.16653 0.16696 0.17297 0.17774 0.17939 0.18190 0.19017 0.20232 0.20975 0.21540 0.21898 0.21940 0.22243 0.23044 0.23719 0.24740 0.25156 0.25594 0.26058 0.27306 0.27998 0.28159 0.28568 0.28769 0.29073 0.29379 0.30594 0.30945 0.31567 0.32104 0.32429 0.32663 0.33384 0.34062 0.34338 0.34519 0.35676 0.35806 0.36129 0.36500 0.36970 0.37264 0.37825 0.38191 0.38469 0.38942 0.39654 0.40202 0.40360 0.41120 0.41469 0.41613 0.42616 0.42956 0.43516 0.43659 0.44181 0.44811 0.45802 0.46252 0.46547 0.46872 0.47517 0.47886 0.48370 0.50778 0.51904 0.53280 0.54804 0.55507 0.55849 0.57583 0.58665 0.59116 0.62176 0.62460 0.62696 0.63353 0.64466 0.66151 0.67225 0.67665 0.71413 0.72407 0.72995 0.76241 0.76579 0.78025 0.80629 0.83129 0.83651 0.87197 0.88696 0.90502 0.92393 0.93776 0.94978 0.95729 0.96118 0.96428 0.97981 0.98546 1.00084 1.00499 1.01953 1.02386 1.04033 1.04742 1.05931 1.06970 1.08143 1.10620 1.10916 1.11985 1.12194 1.12931 1.16315 1.16714 1.18047 1.20068 1.21421 1.23609 1.24828 1.27419 1.30452 1.31329 1.34315 1.40174 1.40993 1.42798 1.47137 1.48252 1.53813 22.26829 22.42284 22.49178 22.50503 22.54082 22.57241 22.57441 22.58307 22.60084 22.61195 22.62835 22.65210 22.66710 22.70220 22.73488 22.74289 22.75754 22.78967 22.80142 22.82374 31.53177</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="252">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="252">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="252">-14.02492 -9.95580 -9.94403 -9.91329 -9.90902 -9.90816 -9.90763 -9.90709 -9.90662 -9.90620 -9.90331 -9.90141 -9.89391 -9.89138 -9.89095 -9.89056 -9.88958 -9.88925 -9.88901 -9.88876 -9.88695 -0.86783 -0.78681 -0.77339 -0.73600 -0.72735 -0.70116 -0.68040 -0.67355 -0.65837 -0.63063 -0.62767 -0.59269 -0.57124 -0.55328 -0.53798 -0.53316 -0.52515 -0.49656 -0.48790 -0.47373 -0.44953 -0.44338 -0.44322 -0.41311 -0.40457 -0.39938 -0.39544 -0.39100 -0.38270 -0.37770 -0.37481 -0.36283 -0.35417 -0.35120 -0.34783 -0.33650 -0.33504 -0.32866 -0.32459 -0.31012 -0.30717 -0.30377 -0.29761 -0.29645 -0.28917 -0.28531 -0.27387 -0.26417 -0.23237 -0.22859 -0.20279 -0.17877 -0.16150 -0.08602 -0.03793 -0.02674 -0.00453 0.01829 0.04733 0.07288 0.07311 0.07580 0.08852 0.09936 0.10255 0.11225 0.11508 0.11766 0.12368 0.13181 0.13711 0.13727 0.13869 0.14161 0.14264 0.15030 0.15718 0.16653 0.16696 0.17297 0.17774 0.17939 0.18190 0.19017 0.20232 0.20975 0.21540 0.21898 0.21940 0.22243 0.23044 0.23719 0.24740 0.25156 0.25594 0.26058 0.27306 0.27998 0.28159 0.28568 0.28769 0.29073 0.29379 0.30594 0.30945 0.31567 0.32104 0.32429 0.32663 0.33384 0.34062 0.34338 0.34519 0.35676 0.35806 0.36129 0.36500 0.36970 0.37264 0.37825 0.38191 0.38469 0.38942 0.39654 0.40202 0.40360 0.41120 0.41469 0.41613 0.42616 0.42956 0.43516 0.43659 0.44181 0.44811 0.45802 0.46252 0.46547 0.46872 0.47517 0.47886 0.48370 0.50778 0.51904 0.53280 0.54804 0.55507 0.55849 0.57583 0.58665 0.59116 0.62176 0.62460 0.62696 0.63353 0.64466 0.66151 0.67225 0.67665 0.71413 0.72407 0.72995 0.76241 0.76579 0.78025 0.80629 0.83129 0.83651 0.87197 0.88696 0.90502 0.92393 0.93776 0.94978 0.95729 0.96118 0.96428 0.97981 0.98546 1.00084 1.00499 1.01953 1.02386 1.04033 1.04742 1.05931 1.06970 1.08143 1.10620 1.10916 1.11985 1.12194 1.12931 1.16315 1.16714 1.18047 1.20068 1.21421 1.23609 1.24828 1.27419 1.30452 1.31329 1.34315 1.40174 1.40993 1.42798 1.47137 1.48252 1.53813 22.26829 22.42284 22.49178 22.50503 22.54082 22.57241 22.57441 22.58307 22.60084 22.61195 22.62835 22.65210 22.66710 22.70220 22.73488 22.74289 22.75754 22.78967 22.80142 22.82374 31.53177</array>
                        <matrix cols="252"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="252">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="252">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="252">1.15907 0.83123 0.81232 0.73635 0.95082 1.19400 0.97998 0.10872 0.46502 0.18245 1.17429 0.81421 0.72221 0.63679 0.85449 0.92032 0.88449 0.05653 0.19867 0.16313 1.17431 0.81427 0.73129 0.62845 0.83116 0.94541 0.85822 0.05221 0.19457 0.10745 1.17435 0.81374 0.75129 0.47045 0.89882 0.82501 0.88199 -0.03808 0.12825 -0.00210 1.17437 0.81379 0.75127 0.44618 0.91267 0.81731 0.86580 -0.11670 0.08240 -0.07064 1.17430 0.81430 0.72435 0.60764 0.85278 0.92011 0.87963 0.03976 0.18285 0.14223 1.17436 0.81384 0.75476 0.43400 0.92953 0.81434 0.86365 -0.15342 0.10152 -0.06263 1.17442 0.81407 0.76898 0.31286 0.84156 0.78690 0.93604 -0.07506 0.15844 -0.17884 1.17432 0.81395 0.75130 0.41555 0.90820 0.80865 0.89913 -0.12870 0.18348 -0.31527 1.17439 0.81383 0.75109 0.60952 0.92289 0.78001 0.89580 0.00479 0.24341 0.22316 1.17438 0.81402 0.74958 0.55765 0.93366 0.81825 0.85695 0.09358 0.21236 0.17102 1.17441 0.81402 0.75172 0.56229 0.91489 0.81008 0.87326 0.14327 0.22488 0.18973 1.17436 0.81403 0.74997 0.54874 0.92257 0.81523 0.87979 0.10730 0.20894 0.16596 1.17431 0.81409 0.74297 0.55238 0.91858 0.81179 0.90362 0.13270 0.26799 0.13892 1.17429 0.81409 0.74197 0.55830 0.92827 0.81616 0.89738 0.07809 0.26590 0.11782 1.17439 0.81397 0.75390 0.55384 0.93003 0.75604 0.92138 0.06017 0.23324 0.12698 1.17441 0.81394 0.75166 0.57790 0.92505 0.75756 0.91774 0.09568 0.24420 0.16484 1.17437 0.81405 0.74964 0.55758 0.92488 0.81285 0.87855 0.08858 0.23012 0.20064 1.17426 0.81437 0.72470 0.68687 0.87366 0.91801 0.91009 0.14880 0.22333 0.21287 1.17441 0.81415 0.75298 0.52175 0.90794 0.81494 0.87961 0.00104 0.22053 0.16646 1.17442 0.81417 0.75435 0.52173 0.93232 0.80552 0.86352 0.14986 0.17023 0.05606 0.51222 0.28361 0.51222 0.28165 0.51323 0.27319 0.51313 0.27274 0.51351 0.28845 0.51353 0.28776 0.49843 0.20067 0.51735 0.26726 0.51772 0.25906 0.51479 0.24103 0.51771 0.25533 0.51552 0.26842 0.51767 0.24057 0.51850 0.25640 0.51640 0.25800 0.51658 0.24301 0.51088 0.26754 0.51060 0.27836 0.51058 0.27855 0.51663 0.26397 0.51662 0.26359</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.419958 -0.425146 -0.337345 0.096281 0.323552 -0.337945 0.330042 0.460626 0.489398 -0.418880 -0.381463 -0.458556 -0.386906 -0.457334 -0.392259 -0.323930 -0.422978 -0.431266 -0.686968 -0.253810 -0.242175 0.204166 0.206132 0.213577 0.214132 0.198042 0.198708 0.300901 0.215392 0.223221 0.244188 0.226959 0.216063 0.241761 0.225100 0.225600 0.240418 0.221574 0.211037 0.210868 0.219401 0.219783</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">2.70851630e+00 3.34266881e-02 -4.21660529e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">6.8844 0.0850 -0.1072</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.8857</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.6852 -129.9828 -115.6297</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.5613 -1.2567 -8.5140</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.4141 -14.8836 -0.5305 1.5613 -1.2567 -8.5140</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">104.1660 -31.4258 -0.8292 -11.2460 -2.7388 -3.2957 -13.3601 -7.5681 0.5518 20.0740</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-16008.9947 -403.0092 -864.2523 -76.6034 -123.9804 -97.8693 176.0048 -227.8090 132.1444 -3060.0232 -2961.6361 -196.7102 -100.7701 -72.0599 -25.1036</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-828.3326468</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.447E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.064E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.4599803,-11.0655796,-0.3944007,1.160823,-0.9343176,-6.3299864</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H21N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.7085163 0.0334267 -0.0421661</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="4.21127848"
                        y3="0.26439419"
                        z3="-0.52003646">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000026950 -0.000101330 0.000003663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000041727 0.000020112 0.000006924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000012837 0.000041230 0.000001863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000001710 0.000030688 -0.000007754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000057263 -0.000000480 0.000007989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000032452 -0.000008762 -0.000007383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000023129 -0.000037822 -0.000001658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000034085 0.000035047 -0.000051574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000049460 0.000048467 0.000017923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000739 -0.000038202 0.000001623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000009344 0.000002013 -0.000020457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000020557 0.000006955 0.000022696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000035158 0.000016409 -0.000005461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002864 0.000008135 0.000029624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000005773 0.000009288 0.000015894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000017553 -0.000008797 0.000000029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000023555 -0.000019151 0.000001706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000026501 0.000012629 -0.000038894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000018904 0.000000104 0.000022249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000035764 0.000001994 0.000001250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000006740 -0.000016452 0.000028074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004000 -0.000005247 0.000007468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000911 -0.000016155 -0.000003694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000007692 0.000005013 0.000002749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000006976 0.000003049 -0.000007295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000004806 -0.000000632 -0.000007539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001065 0.000008885 0.000009110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000006171 0.000034156 -0.000002825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000003808 -0.000007537 0.000001880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000021185 -0.000005098 0.000005147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000027150 0.000011214 -0.000024538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000546 -0.000008636 0.000019720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000009853 -0.000006377 -0.000019651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000178 -0.000003486 0.000010534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000001551 -0.000015891 -0.000018705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000924 -0.000002015 0.000010229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000021695 0.000003576 -0.000001383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000006863 -0.000003359 0.000015739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000007818 -0.000012626 -0.000013351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000000049 0.000019238 -0.000011492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000009869 -0.000008278 0.000010575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000011536 0.000008130 -0.000011006</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="6.65402103"
                        y3="0.223653"
                        z3="-0.10180182"/>
                  <atom elementType="C"
                        id="a3"
                        x3="5.24603171"
                        y3="0.02577873"
                        z3="0.49274084"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.94389453"
                        y3="-0.09452822"
                        z3="0.17047132"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.55394838"
                        y3="0.21282672"
                        z3="-0.26514146"/>
                  <atom elementType="C"
                        id="a6"
                        x3="7.77090424"
                        y3="0.00066395"
                        z3="0.94271429"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.84645734"
                        y3="0.50403275"
                        z3="-0.7749911"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.84699884"
                        y3="0.14905503"
                        z3="-0.29126853"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.00491374"
                        y3="-0.06407404"
                        z3="0.12858114"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.42523124"
                        y3="-0.19680577"
                        z3="0.42810161"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.69311894"
                        y3="1.01874392"
                        z3="-1.49333723"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.03601904"
                        y3="1.19408184"
                        z3="-1.78773953"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.44809992"
                        y3="-0.82898823"
                        z3="1.26120167"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.91884477"
                        y3="0.39369993"
                        z3="-1.35410993"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.3223761"
                        y3="-0.22781008"
                        z3="0.98316976"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.53930762"
                        y3="0.29244839"
                        z3="-1.14824726"/>
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                        id="a17"
                        x3="0.93618723"
                        y3="-0.33605861"
                        z3="1.1696581"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.24266311"
                        y3="0.37117767"
                        z3="-0.62237181"/>
                  <atom elementType="C"
                        id="a19"
                        x3="9.18386994"
                        y3="0.18550279"
                        z3="0.34952763"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.85229093"
                        y3="-0.95818287"
                        z3="1.41377174"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.74098011"
                        y3="-0.36439957"
                        z3="0.48147049"/>
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                        id="a22"
                        x3="6.73907879"
                        y3="1.2504655"
                        z3="-0.51388457"/>
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                        id="a23"
                        x3="6.79801868"
                        y3="-0.47876898"
                        z3="-0.94840237"/>
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                        id="a24"
                        x3="5.1572508"
                        y3="-1.0072156"
                        z3="0.89298461"/>
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                        id="a25"
                        x3="5.10718593"
                        y3="0.71750468"
                        z3="1.35172287"/>
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                        id="a26"
                        x3="7.67697447"
                        y3="-1.0195667"
                        z3="1.36635302"/>
                  <atom elementType="H"
                        id="a27"
                        x3="7.62781414"
                        y3="0.70529105"
                        z3="1.78651225"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.52021022"
                        y3="0.53762596"
                        z3="-1.45312434"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.62522725"
                        y3="-0.70665863"
                        z3="1.38399689"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.86955135"
                        y3="1.4614306"
                        z3="-2.0529202"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.44062643"
                        y3="1.76693698"
                        z3="-2.62571982"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.77723567"
                        y3="-1.30090373"
                        z3="1.98932507"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.3019033"
                        y3="0.6535784"
                        z3="-2.3494926"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.99866272"
                        y3="-0.43652808"
                        z3="1.81743074"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.12877134"
                        y3="0.44813661"
                        z3="-1.99858599"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.55672118"
                        y3="-0.62824228"
                        z3="2.15719621"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.93243867"
                        y3="0.82567982"
                        z3="-1.34293876"/>
                  <atom elementType="H"
                        id="a38"
                        x3="9.96465156"
                        y3="0.02358519"
                        z3="1.11439195"/>
                  <atom elementType="H"
                        id="a39"
                        x3="9.36563959"
                        y3="-0.52929309"
                        z3="-0.47478419"/>
                  <atom elementType="H"
                        id="a40"
                        x3="9.31470339"
                        y3="1.20654596"
                        z3="-0.05541783"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.25648749"
                        y3="-1.52400363"
                        z3="2.26098427"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.82247827"
                        y3="-0.47901059"
                        z3="0.61811035"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.22069999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H21N/c1-2-3-14-21-19-12-8-16(9-13-19)15-18-11-10-17-6-4-5-7-20(17)18/h4-13,15,21H,2-3,14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,6,2,21,20,18,13,16,17,12,11,14,15,3,10,9,7,5,8,4,1/E:(8,9)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42NCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s2;s4;s1;;s5s9;s5;s7s11;s4;s8;s8;s9s14;s9s15;s7;s6;s13;s18s20;s2;s2;s3;s3;s6;s6;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000257846</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-2018</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">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H21N)]</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">#pfreq=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="N"
                        id="a1"
                        x3="4.21128"
                        y3="0.26439"
                        z3="-0.52004"/>
                  <atom elementType="C"
                        id="a2"
                        x3="6.65402"
                        y3="0.22365"
                        z3="-0.1018"/>
                  <atom elementType="C"
                        id="a3"
                        x3="5.24603"
                        y3="0.02578"
                        z3="0.49274"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.9439"
                        y3="-0.09453"
                        z3="0.17047"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.55395"
                        y3="0.21283"
                        z3="-0.26514"/>
                  <atom elementType="C"
                        id="a6"
                        x3="7.7709"
                        y3="0.00066"
                        z3="0.94271"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.84646"
                        y3="0.50403"
                        z3="-0.77499"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.8470"
                        y3="0.14906"
                        z3="-0.29127"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.00491"
                        y3="-0.06407"
                        z3="0.12858"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.42523"
                        y3="-0.19681"
                        z3="0.4281"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.69312"
                        y3="1.01874"
                        z3="-1.49334"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.03602"
                        y3="1.19408"
                        z3="-1.78774"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.4481"
                        y3="-0.82899"
                        z3="1.2612"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.91885"
                        y3="0.3937"
                        z3="-1.35411"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.32238"
                        y3="-0.22781"
                        z3="0.98317"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.53931"
                        y3="0.29245"
                        z3="-1.14825"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.93619"
                        y3="-0.33606"
                        z3="1.16966"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.24266"
                        y3="0.37118"
                        z3="-0.62237"/>
                  <atom elementType="C"
                        id="a19"
                        x3="9.18387"
                        y3="0.1855"
                        z3="0.34953"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.85229"
                        y3="-0.95818"
                        z3="1.41377"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.74098"
                        y3="-0.3644"
                        z3="0.48147"/>
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                        id="a22"
                        x3="6.73908"
                        y3="1.25047"
                        z3="-0.51389"/>
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                        id="a23"
                        x3="6.79802"
                        y3="-0.47877"
                        z3="-0.9484"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.15725"
                        y3="-1.00722"
                        z3="0.89299"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.10719"
                        y3="0.71751"
                        z3="1.35172"/>
                  <atom elementType="H"
                        id="a26"
                        x3="7.67697"
                        y3="-1.01957"
                        z3="1.36635"/>
                  <atom elementType="H"
                        id="a27"
                        x3="7.62781"
                        y3="0.70529"
                        z3="1.78651"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.52021"
                        y3="0.53763"
                        z3="-1.45312"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.62523"
                        y3="-0.70666"
                        z3="1.3840"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.86955"
                        y3="1.46143"
                        z3="-2.05292"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.44063"
                        y3="1.76694"
                        z3="-2.62572"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.77724"
                        y3="-1.3009"
                        z3="1.98933"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.3019"
                        y3="0.65358"
                        z3="-2.34949"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.99866"
                        y3="-0.43653"
                        z3="1.81743"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.12877"
                        y3="0.44814"
                        z3="-1.99859"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.55672"
                        y3="-0.62824"
                        z3="2.1572"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.93244"
                        y3="0.82568"
                        z3="-1.34294"/>
                  <atom elementType="H"
                        id="a38"
                        x3="9.96465"
                        y3="0.02359"
                        z3="1.11439"/>
                  <atom elementType="H"
                        id="a39"
                        x3="9.36564"
                        y3="-0.52929"
                        z3="-0.47478"/>
                  <atom elementType="H"
                        id="a40"
                        x3="9.3147"
                        y3="1.20655"
                        z3="-0.05542"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.25649"
                        y3="-1.5240"
                        z3="2.26098"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.82248"
                        y3="-0.47901"
                        z3="0.61811"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
               </bondArray>
               <formula concise="C20H21N"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.22069999999985</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/C20H21N/c1-2-3-14-21-19-12-8-16(9-13-19)15-18-11-10-17-6-4-5-7-20(17)18/h4-13,15,21H,2-3,14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,6,2,21,20,18,13,16,17,12,11,14,15,3,10,9,7,5,8,4,1/E:(8,9)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42NCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s2;s4;s1;;s5s9;s5;s7s11;s4;s8;s8;s9s14;s9s15;s7;s6;s13;s18s20;s2;s2;s3;s3;s6;s6;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;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-15255.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=000257846-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">000257846</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">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">0.000116 0.000036 0.098738 0.026643</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">-9.826188e-06</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">1395.3988403916</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">252</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">588</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">252</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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="N"
                                 id="a1"
                                 x3="4.211278"
                                 y3="0.264394"
                                 z3="-0.520036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="6.654021"
                                 y3="0.223653"
                                 z3="-0.101802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="5.246032"
                                 y3="0.025779"
                                 z3="0.492741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.943895"
                                 y3="-0.094528"
                                 z3="0.170471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.553948"
                                 y3="0.212827"
                                 z3="-0.265141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="7.770904"
                                 y3="0.000664"
                                 z3="0.942714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.846457"
                                 y3="0.504033"
                                 z3="-0.774991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.846999"
                                 y3="0.149055"
                                 z3="-0.291269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.004914"
                                 y3="-0.064074"
                                 z3="0.128581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.425231"
                                 y3="-0.196806"
                                 z3="0.428102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.693119"
                                 y3="1.018744"
                                 z3="-1.493337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.036019"
                                 y3="1.194082"
                                 z3="-1.78774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.4481"
                                 y3="-0.828988"
                                 z3="1.261202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.918845"
                                 y3="0.3937"
                                 z3="-1.35411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.322376"
                                 y3="-0.22781"
                                 z3="0.98317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.539308"
                                 y3="0.292448"
                                 z3="-1.148247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.936187"
                                 y3="-0.336059"
                                 z3="1.169658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.242663"
                                 y3="0.371178"
                                 z3="-0.622372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="9.18387"
                                 y3="0.185503"
                                 z3="0.349528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.852291"
                                 y3="-0.958183"
                                 z3="1.413772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.74098"
                                 y3="-0.3644"
                                 z3="0.48147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="6.739079"
                                 y3="1.250466"
                                 z3="-0.513885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.798019"
                                 y3="-0.478769"
                                 z3="-0.948402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.157251"
                                 y3="-1.007216"
                                 z3="0.892985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.107186"
                                 y3="0.717505"
                                 z3="1.351723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="7.676974"
                                 y3="-1.019567"
                                 z3="1.366353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="7.627814"
                                 y3="0.705291"
                                 z3="1.786512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.52021"
                                 y3="0.537626"
                                 z3="-1.453124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.625227"
                                 y3="-0.706659"
                                 z3="1.383997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.869551"
                                 y3="1.461431"
                                 z3="-2.05292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.440626"
                                 y3="1.766937"
                                 z3="-2.62572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.777236"
                                 y3="-1.300904"
                                 z3="1.989325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.301903"
                                 y3="0.653578"
                                 z3="-2.349493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.998663"
                                 y3="-0.436528"
                                 z3="1.817431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.128771"
                                 y3="0.448137"
                                 z3="-1.998586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.556721"
                                 y3="-0.628242"
                                 z3="2.157196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.932439"
                                 y3="0.82568"
                                 z3="-1.342939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="9.964652"
                                 y3="0.023585"
                                 z3="1.114392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="9.36564"
                                 y3="-0.529293"
                                 z3="-0.474784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="9.314703"
                                 y3="1.206546"
                                 z3="-0.055418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.256487"
                                 y3="-1.524004"
                                 z3="2.260984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.822478"
                                 y3="-0.479011"
                                 z3="0.61811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                        </bondArray>
                        <formula concise="C20H21N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.22069999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H21N/c1-2-3-14-21-19-12-8-16(9-13-19)15-18-11-10-17-6-4-5-7-20(17)18/h4-13,15,21H,2-3,14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,6,2,21,20,18,13,16,17,12,11,14,15,3,10,9,7,5,8,4,1/E:(8,9)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42NCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s2;s4;s1;;s5s9;s5;s7s11;s4;s8;s8;s9s14;s9s15;s7;s6;s13;s18s20;s2;s2;s3;s3;s6;s6;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.478623 0.000000 1.467437 1.541126 0.000000 8.192220 10.606187 9.196363 0.000000 6.770223 9.209424 7.838945 1.488683 0.000000 3.857477 1.545369 2.564778 11.740611 10.397427 0.000000 9.064491 11.523575 10.183035 1.437634 2.366505 12.743692 0.000000 1.388126 3.812464 2.526901 6.810931 5.401387 5.078344 7.716817 0.000000 4.278419 6.669129 5.264325 3.939321 2.594083 7.818590 4.957795 2.890520 0.000000 5.734275 8.107521 6.675288 2.533871 1.386502 9.212639 3.693697 4.346155 1.457611 0.000000 7.013348 9.483542 8.243822 2.360524 1.475580 10.791970 2.327620 5.735350 3.321078 2.603273 0.000000 8.395791 10.865591 9.629226 2.345974 2.340449 12.177153 1.469230 7.120916 4.637354 3.696044 1.385928 0.000000 8.908037 11.234898 9.762036 1.408314 2.646302 12.251278 2.466113 7.522314 4.648637 3.198663 3.752540 3.682210 0.000000 2.442877 4.900927 3.823140 6.077371 4.607000 6.298926 6.790940 1.432115 2.471594 3.835078 4.656208 6.024039 6.990909 0.000000 2.463705 4.488221 2.975331 6.320158 5.052819 5.453466 7.417472 1.428794 2.484635 3.788617 5.730809 7.080177 6.802798 2.451936 0.000000 3.725426 6.203990 4.991714 4.689123 3.217833 7.533474 5.402828 2.465849 1.433030 2.565864 3.330942 4.706964 5.651310 1.398483 2.827179 0.000000 3.733876 5.884175 4.377660 4.987175 3.813262 6.846769 6.158440 2.453741 1.429506 2.479030 4.700946 5.984176 5.407579 2.804919 1.402860 2.434177 0.000000 10.454987 12.908029 11.547852 2.475847 3.709354 14.105560 1.410792 9.098402 6.297848 4.963240 3.711763 2.627647 2.865084 8.194276 8.734784 6.802784 7.432862 0.000000 5.048667 2.570076 3.943677 13.131972 11.753933 1.543537 14.078923 6.369292 9.194828 10.616278 12.047959 13.429468 13.700035 7.465006 6.903074 8.774008 8.304753 15.458234 0.000000 10.320355 12.653124 11.179859 2.435913 3.881891 13.665018 2.817882 8.933688 6.053343 4.598924 4.726509 4.263891 1.418352 8.359385 8.218518 6.998611 6.821295 2.462818 15.117102 0.000000 11.015914 13.420584 11.993366 2.827231 4.292069 14.523801 2.433534 9.632762 6.751986 5.318658 4.711489 3.859403 2.465993 8.884629 9.078259 7.489327 7.708002 1.416990 15.934888 1.418285 0.000000 2.713329 1.109681 2.177692 10.789035 9.354086 2.179071 11.612493 4.051043 6.900885 8.344932 9.485746 10.850282 11.516425 4.967362 4.892212 6.305345 6.246994 13.011938 2.802968 12.928132 13.612880 0.000000 2.725256 1.109443 2.177183 10.806861 9.402363 2.180064 11.687164 4.054201 6.900128 8.342428 9.623991 10.994512 11.466481 4.973142 4.881120 6.309214 6.234390 13.072417 2.796098 12.877890 13.614775 1.783965 0.000000 2.123319 2.178293 1.111376 9.175287 7.892550 2.801692 10.253789 2.841951 5.302997 6.648455 8.451471 9.825895 9.614058 4.183213 2.941449 5.213555 4.283034 11.582500 4.234570 11.021962 11.922687 3.094930 2.522317 0.000000 2.124016 2.179294 1.111581 9.163887 7.846141 2.788645 10.180545 2.851491 5.314180 6.660444 8.308422 9.678923 9.680048 4.194270 2.963886 5.224561 4.305854 11.525453 4.231640 11.087016 11.929245 2.535274 3.095248 1.785388 0.000000 4.149466 2.178878 2.786651 11.718807 10.433232 1.108677 12.796212 5.238516 7.839416 9.187349 10.948578 12.330562 12.127028 6.523365 5.426364 7.680552 6.778206 14.129596 2.181023 13.529487 14.459933 3.093217 2.534387 2.563832 3.101845 0.000000 4.145753 2.178527 2.794363 11.711351 10.398081 1.108589 12.736139 5.242401 7.848515 9.198733 10.834081 12.208980 12.184320 6.523260 5.446440 7.683109 6.800205 14.082063 2.180920 13.587469 14.467537 2.525647 3.093592 3.136041 2.557881 1.775974 0.000000 1.020171 2.545152 2.138971 8.641571 7.180565 4.073743 9.391243 2.073772 4.831209 6.279066 7.229468 8.587896 9.469202 2.607224 3.369257 4.000080 4.526315 10.796170 5.012312 10.864866 11.461706 2.512706 2.544841 2.880379 2.871248 4.509929 4.492277 0.000000 6.215551 8.462803 6.967424 2.687670 2.104194 9.433044 4.062429 4.851759 2.148115 1.101673 3.520861 4.414142 2.828189 4.611775 3.996690 3.477885 2.596946 5.148589 10.895075 4.234645 5.206018 8.797381 8.743174 6.806867 6.881473 9.307479 9.368799 6.882143 0.000000 6.384286 8.831208 7.692399 3.415755 2.285512 10.200296 3.378118 5.203037 3.250074 3.017058 1.089665 2.198950 4.783131 3.997540 5.444596 2.826226 4.635531 4.728555 11.383227 5.808158 5.786848 8.747665 8.950481 8.009277 7.798710 10.439488 10.271949 6.483997 4.070959 0.000000 9.030337 11.482294 10.324135 3.395656 3.398109 12.844256 2.277021 7.821552 5.533021 4.719610 2.212660 1.092740 4.674082 6.629151 7.920941 5.399702 6.909241 3.034614 14.034954 5.073123 4.414618 11.389135 11.582907 10.592283 10.396253 13.059000 12.893492 9.120459 5.488440 2.651766 0.000000 8.518416 10.747475 9.242252 2.188915 2.978327 11.668291 3.470227 7.154298 4.384351 3.031234 4.322616 4.534109 1.096780 6.818767 6.274484 5.569172 4.880485 3.961710 13.148711 2.180498 3.454627 11.107134 11.006460 9.006291 9.133097 11.474588 11.581931 9.169420 2.313156 5.254474 5.581252 0.000000 2.672843 4.917101 4.140087 6.776420 5.302648 6.416767 7.321234 2.188141 3.460821 4.725433 5.081003 6.385684 7.797285 1.097751 3.447304 2.163365 3.902433 8.721944 7.407110 9.124189 9.530182 4.838829 4.843586 4.628705 4.644642 6.745244 6.743481 2.395372 5.586729 4.259297 6.839413 7.720186 0.000000 2.724973 4.181021 2.649377 7.143427 5.965757 4.871401 8.315721 2.193747 3.465893 4.643117 6.743544 8.071115 7.477813 3.451660 1.094038 3.921107 2.164142 9.592035 6.387366 8.875497 9.831106 4.719290 4.699651 2.416565 2.448376 4.736032 4.767992 3.736390 4.652010 6.502413 8.940910 6.832972 4.363148 0.000000 4.588670 7.046591 5.939159 4.422043 2.990265 8.441347 4.874102 3.443775 2.191470 2.825876 2.675210 3.983400 5.560024 2.147334 3.918660 1.092541 3.433201 6.267341 9.607700 6.810331 7.108601 7.072159 7.066998 6.198489 6.221927 8.625927 8.634680 4.681726 3.874894 2.014952 4.552431 5.681010 2.464451 5.012530 0.000000 4.617376 6.557886 5.018744 4.948482 4.031299 7.342678 6.250928 3.441590 2.179220 2.665340 5.157559 6.322709 5.088353 3.902437 2.157828 3.431316 1.097541 7.413263 8.851980 6.460416 7.492270 6.991836 6.972868 4.786097 4.813165 7.174717 7.205281 5.486611 2.316222 5.289481 7.320290 4.389059 4.999897 2.472908 4.347300 0.000000 11.188147 13.656308 12.341990 3.473987 4.550651 14.902790 2.185713 9.859069 7.137761 5.874641 4.246378 2.953442 3.961239 8.861826 9.600637 7.493280 8.341346 1.096166 16.217573 3.456637 2.186645 13.703218 13.797925 12.430586 12.337969 14.972647 14.893251 11.456801 6.160417 5.151804 2.956455 5.057830 9.290632 10.497995 6.845605 8.393590 0.000000 5.985871 3.532624 4.759394 13.941041 12.595804 2.200575 14.938860 7.256212 10.018570 11.412668 12.961858 14.346122 14.438693 8.424102 7.647536 9.696852 9.035794 16.303810 1.104923 15.850211 16.722119 3.815867 3.812485 4.921654 4.912517 2.526880 2.525328 6.041384 11.615991 12.334814 14.984650 13.833267 8.432859 7.016479 10.571096 9.487965 17.093669 0.000000 5.215308 2.838824 4.267948 13.332258 11.944508 2.198485 14.252775 6.556410 9.401476 10.833681 12.200309 13.575652 13.925619 7.555123 7.198895 8.890048 8.590530 15.634953 1.106103 15.340665 16.135824 3.172994 2.611426 4.450813 4.798444 2.545928 3.107683 5.057040 11.148349 11.518811 14.160232 13.394118 7.403384 6.767662 9.665463 9.194246 16.377333 1.786049 0.000000 5.210419 2.836804 4.271858 13.324198 11.912025 2.198576 14.196822 6.557828 9.407635 10.842019 12.095068 13.462647 13.974678 7.552883 7.213091 8.890299 8.606972 15.590090 1.106177 15.390980 16.141285 2.616479 3.157753 4.804645 4.463452 3.107920 2.547461 5.038670 11.198854 11.364089 14.004627 13.485813 7.399184 6.789670 9.671106 9.217611 16.302527 1.786137 1.786505 0.000000 10.977547 13.240781 11.740377 3.429538 4.806941 14.171455 3.913855 9.601384 6.764666 5.334974 5.766982 5.358231 2.180109 9.142349 8.769824 7.816980 7.371348 3.450456 15.651859 1.096036 2.178551 13.575062 13.483798 11.507037 11.618269 13.971262 14.070135 11.583700 4.783903 6.838699 6.165024 2.504048 9.962148 9.329370 7.718949 6.872624 4.355019 16.335087 15.891027 15.977596 0.000000 12.110298 14.511410 13.078856 3.923215 5.386667 15.604135 3.429841 10.726564 7.843859 6.406287 5.745590 4.787967 3.452894 9.977207 10.154528 8.581062 8.777178 2.181154 17.021445 2.178146 1.096104 14.707530 14.704179 12.993380 13.005616 15.526915 15.539603 12.556493 6.248546 6.807133 5.196503 4.349681 10.610962 10.887482 8.179232 8.520683 2.517956 17.801149 17.222902 17.233041 2.498674 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H21N</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="N"
                                 id="a1"
                                 x3="3.911395"
                                 y3="0.610146"
                                 z3="-0.150666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="6.363288"
                                 y3="0.261919"
                                 z3="-0.048043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="4.968659"
                                 y3="-0.382723"
                                 z3="0.072433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.227201"
                                 y3="-0.31229"
                                 z3="0.006935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.845519"
                                 y3="0.239709"
                                 z3="0.056224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="7.503604"
                                 y3="-0.750751"
                                 z3="0.201647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.146971"
                                 y3="0.78544"
                                 z3="0.132643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.552157"
                                 y3="0.329835"
                                 z3="-0.122521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.290392"
                                 y3="-0.191431"
                                 z3="-0.065069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.704056"
                                 y3="-0.543704"
                                 z3="-0.019369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.007132"
                                 y3="1.696811"
                                 z3="0.22377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.355116"
                                 y3="2.01484"
                                 z3="0.274698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.711438"
                                 y3="-1.625887"
                                 z3="-0.145789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.600264"
                                 y3="1.371974"
                                 z3="-0.365007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.055745"
                                 y3="-0.986491"
                                 z3="0.127103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.225345"
                                 y3="1.118185"
                                 z3="-0.334321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.67362"
                                 y3="-1.226274"
                                 z3="0.142939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.540207"
                                 y3="0.564579"
                                 z3="0.111446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="8.903109"
                                 y3="-0.113118"
                                 z3="0.070053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.112619"
                                 y3="-1.845194"
                                 z3="-0.16358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-7.018242"
                                 y3="-0.761115"
                                 z3="-0.036477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="6.448474"
                                 y3="1.094765"
                                 z3="0.680314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.478914"
                                 y3="0.702412"
                                 z3="-1.059705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.879392"
                                 y3="-1.207866"
                                 z3="-0.666706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.858384"
                                 y3="-0.839001"
                                 z3="1.080036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="7.409904"
                                 y3="-1.591089"
                                 z3="-0.515442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="7.388838"
                                 y3="-1.187732"
                                 z3="1.213993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.199672"
                                 y3="1.571355"
                                 z3="-0.3343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.885278"
                                 y3="-1.630197"
                                 z3="-0.038761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.193343"
                                 y3="2.410489"
                                 z3="0.349388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.774688"
                                 y3="3.0139"
                                 z3="0.415833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.027424"
                                 y3="-2.47665"
                                 z3="-0.251875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.960947"
                                 y3="2.384032"
                                 z3="-0.590179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.750514"
                                 y3="-1.812964"
                                 z3="0.303616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.462162"
                                 y3="1.935195"
                                 z3="-0.565566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.316003"
                                 y3="-2.245862"
                                 z3="0.335677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.243114"
                                 y3="1.400401"
                                 z3="0.205792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="9.701077"
                                 y3="-0.8547"
                                 z3="0.25487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="9.056924"
                                 y3="0.302574"
                                 z3="-0.94336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="9.034173"
                                 y3="0.711566"
                                 z3="0.79555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.501254"
                                 y3="-2.863632"
                                 z3="-0.277791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.097097"
                                 y3="-0.953912"
                                 z3="-0.055023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                        </bondArray>
                        <formula concise="C20H21N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.22069999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H21N/c1-2-3-14-21-19-12-8-16(9-13-19)15-18-11-10-17-6-4-5-7-20(17)18/h4-13,15,21H,2-3,14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,6,2,21,20,18,13,16,17,12,11,14,15,3,10,9,7,5,8,4,1/E:(8,9)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42NCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s2;s4;s1;;s5s9;s5;s7s11;s4;s8;s8;s9s14;s9s15;s7;s6;s13;s18s20;s2;s2;s3;s3;s6;s6;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;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">1.4737797 0.0794614 0.0757378</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= 14196 NPrTT= 72135 LenC2= 10763 LenP2D= 33942.</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= 252 RedAO= T EigKep= 4.70D-04 NBF= 252</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</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= 231 231 233 234 234 MxSgAt= 42 MxSgA2= 42.</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">-827.987476808187</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.102895753826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115418945639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.271335549230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.168439795404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.802959446266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.468376102965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.273142111183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.470182664917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.331767371426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058625260243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.332219842453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000452471027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.332375540855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000155698402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.332447793750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072252896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.332454525418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006731667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.332602103900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000147578482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.332607232815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005128915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.332605015986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002216828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.332607490952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002474966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.332607574000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.332607574547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.332607574652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.332607574670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-828.332607575</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">8.238787647151e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.712928220512e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.665318007831e+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=      212590 IEndB=      212590 NGot=   402653184 MDV=   402520991</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402520991 LenY=   402457046</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=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 402652508 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= 640000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 2.93D+03 5.03D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 5.42D+02 2.89D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 2.82D+00 1.24D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 1.75D-03 2.80D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">73 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 2.08D-07 3.11D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 2.97D-11 3.05D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 4.06D-15 5.10D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 590 with 129 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 299.48 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">576.691 4.413 214.115 -3.720 0.296 107.633</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1174.775 -23.847 460.910 -17.108 1.441 172.485</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">PT3913.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T18:02:48.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-14.02491 -9.95580 -9.94403 -9.91329 -9.90902 -9.90816 -9.90763 -9.90710 -9.90661 -9.90620 -9.90331 -9.90142 -9.89391 -9.89138 -9.89094 -9.89056 -9.88958 -9.88924 -9.88901 -9.88876 -9.88695 -0.86783 -0.78681 -0.77338 -0.73599 -0.72735 -0.70116 -0.68040 -0.67355 -0.65837 -0.63063 -0.62767 -0.59269 -0.57123 -0.55328 -0.53798 -0.53315 -0.52515 -0.49657 -0.48790 -0.47372 -0.44953 -0.44338 -0.44322 -0.41311 -0.40457 -0.39937 -0.39543 -0.39099 -0.38269 -0.37770 -0.37481 -0.36283 -0.35417 -0.35120 -0.34783 -0.33650 -0.33503 -0.32866 -0.32458 -0.31012 -0.30717 -0.30376 -0.29761 -0.29644 -0.28917 -0.28531 -0.27387 -0.26417 -0.23237 -0.22859 -0.20279 -0.17877 -0.16150</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="178">-0.08602 -0.03793 -0.02674 -0.00453 0.01829 0.04733 0.07289 0.07311 0.07580 0.08854 0.09937 0.10255 0.11225 0.11509 0.11766 0.12368 0.13182 0.13711 0.13727 0.13869 0.14161 0.14264 0.15030 0.15718 0.16653 0.16697 0.17297 0.17774 0.17940 0.18190 0.19017 0.20233 0.20974 0.21540 0.21897 0.21941 0.22243 0.23045 0.23719 0.24740 0.25157 0.25594 0.26057 0.27307 0.27999 0.28160 0.28567 0.28772 0.29075 0.29381 0.30593 0.30946 0.31569 0.32104 0.32430 0.32666 0.33382 0.34061 0.34339 0.34519 0.35676 0.35807 0.36127 0.36502 0.36972 0.37263 0.37826 0.38192 0.38469 0.38942 0.39663 0.40201 0.40360 0.41122 0.41472 0.41615 0.42616 0.42960 0.43515 0.43662 0.44181 0.44811 0.45803 0.46251 0.46550 0.46870 0.47516 0.47887 0.48370 0.50778 0.51901 0.53280 0.54803 0.55510 0.55850 0.57584 0.58667 0.59116 0.62176 0.62459 0.62696 0.63354 0.64467 0.66151 0.67223 0.67665 0.71414 0.72407 0.72995 0.76242 0.76579 0.78023 0.80630 0.83127 0.83650 0.87197 0.88696 0.90503 0.92395 0.93778 0.94979 0.95730 0.96118 0.96429 0.97982 0.98546 1.00083 1.00499 1.01955 1.02387 1.04032 1.04739 1.05932 1.06969 1.08143 1.10620 1.10915 1.11985 1.12194 1.12928 1.16315 1.16714 1.18045 1.20063 1.21421 1.23609 1.24828 1.27418 1.30452 1.31331 1.34311 1.40173 1.40993 1.42798 1.47138 1.48253 1.53813 22.26829 22.42284 22.49178 22.50503 22.54082 22.57241 22.57441 22.58308 22.60084 22.61195 22.62835 22.65210 22.66711 22.70220 22.73488 22.74289 22.75754 22.78968 22.80142 22.82374 31.53178</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.419883 -0.425090 -0.337420 0.096254 0.323551 -0.337950 0.329975 0.460473 0.489376 -0.418778 -0.381371 -0.458484 -0.386924 -0.457305 -0.392176 -0.324021 -0.422894 -0.431288 -0.686959 -0.253800 -0.242209 0.204154 0.206118 0.213582 0.214150 0.198034 0.198703 0.300883 0.215412 0.223179 0.244180 0.226946 0.216059 0.241737 0.225121 0.225565 0.240433 0.221577 0.211036 0.210864 0.219393 0.219802</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">N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.119000 -0.014819 0.090311 0.096254 0.323551 0.058786 0.329975 0.460473 0.489376 -0.203366 -0.158192 -0.214304 -0.159978 -0.241247 -0.150439 -0.098900 -0.197330 -0.190855 -0.043484 -0.034407 -0.022407</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">2.70668686e+00 1.00735472e-01 -4.43974096e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.76690679e+02 4.41276155e+00 2.14115239e+02 -3.72030299e+00 2.96372457e-01 1.07632591e+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">-10.8282 -2.7481 -0.0011 -0.0010 0.0014 0.7102 12.3141 23.8555 47.3131</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="120">12.1813 23.7338 47.2283 49.0691 54.7281 85.3877 102.7011 119.7473 145.3328 152.2304 178.4501 198.7638 224.4105 230.5174 281.4533 302.4138 318.9454 357.4267 382.0821 394.5891 414.5245 426.5716 436.0264 489.7866 521.2734 542.5557 567.9177 572.1209 621.4322 637.0792 654.8969 716.2362 728.6361 737.5137 748.7894 759.0927 787.1834 797.2052 800.4421 807.7654 811.8408 825.1770 841.6947 853.8049 874.9226 906.3649 912.8028 919.6125 940.3299 943.6794 950.6445 958.1538 975.2638 994.0651 1016.5644 1022.6013 1029.8799 1075.3904 1078.5945 1090.8244 1113.9988 1122.2681 1144.5253 1153.9172 1166.6582 1195.3101 1197.8471 1207.4655 1220.8459 1255.9602 1263.9567 1280.2819 1283.2070 1290.7781 1298.8276 1320.1691 1328.9992 1348.4304 1358.5490 1371.6535 1391.5745 1393.3674 1416.2672 1441.2234 1446.0347 1457.0536 1468.5139 1473.6813 1476.8557 1478.0289 1486.3571 1500.2085 1505.6784 1527.7196 1564.1392 1589.2201 1611.3137 1612.6102 1640.3654 2932.3139 2962.7826 2970.7586 2975.9768 2976.9279 3009.2942 3037.9278 3072.1461 3073.5832 3078.4376 3113.0349 3114.7838 3118.2235 3123.5487 3137.6773 3157.4383 3159.1869 3172.3610 3179.3549 3215.1574 3559.8990</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">4.1823 4.2317 2.9248 4.4551 1.8772 4.0313 3.6288 2.3778 3.6117 4.2103 3.8718 3.6284 1.2115 3.3531 4.0239 5.0180 3.8568 1.1843 3.1501 3.0240 2.9067 4.1212 3.0925 4.0132 2.2190 6.0519 3.2257 5.8192 6.4892 6.2519 2.5964 5.2099 2.9135 1.0786 2.5548 1.3268 4.5269 1.6552 1.3152 4.3374 1.2884 1.7017 5.0175 4.7218 1.4863 1.8084 1.4685 1.3592 1.4424 1.1661 1.4123 1.3900 1.3247 2.8491 2.5611 3.4111 2.4826 1.7590 2.2787 2.9008 1.3827 1.7780 2.0216 1.5588 1.0965 2.0481 1.1594 1.9088 1.3110 1.4386 1.5100 1.1489 2.1023 1.0655 1.5571 1.6899 1.6231 1.6602 2.8796 1.6150 2.6253 1.2382 2.3381 3.2760 2.8630 3.8119 1.0997 1.1698 1.6579 1.0424 1.0791 1.1145 4.4727 3.4273 4.1687 6.5950 6.7410 7.2424 6.8571 1.0571 1.0584 1.1029 1.0596 1.0361 1.1008 1.1044 1.0867 1.1010 1.0993 1.0897 1.0855 1.0887 1.0884 1.0942 1.1000 1.0939 1.0909 1.0936 1.1001 1.0769</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0004 0.0014 0.0038 0.0063 0.0033 0.0173 0.0226 0.0201 0.0449 0.0575 0.0726 0.0845 0.0359 0.1050 0.1878 0.2704 0.2312 0.0891 0.2709 0.2774 0.2943 0.4418 0.3464 0.5672 0.3553 1.0496 0.6130 1.1223 1.4765 1.4950 0.6561 1.5747 0.9114 0.3457 0.8440 0.4505 1.6528 0.6198 0.4965 1.6674 0.5003 0.6827 2.0943 2.0280 0.6703 0.8753 0.7209 0.6772 0.7515 0.6118 0.7520 0.7519 0.7424 1.6588 1.5594 2.1016 1.5514 1.1985 1.5619 2.0337 1.0110 1.3194 1.5602 1.2229 0.8793 1.7241 0.9801 1.6397 1.1512 1.3370 1.4213 1.1095 2.0396 1.0459 1.5476 1.7353 1.6890 1.7786 3.1314 1.7902 2.9953 1.4164 2.7632 4.0091 3.5272 4.7681 1.3973 1.4968 2.1305 1.3417 1.4047 1.4778 5.9743 4.7129 6.0090 9.8137 10.3118 11.0966 10.8710 5.3551 5.4739 5.7346 5.5291 5.4100 5.8735 6.0051 6.0430 6.1283 6.1378 6.2219 6.2047 6.2372 6.2567 6.3468 6.4614 6.4327 6.4687 6.5128 6.7000 8.0408</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">0.0848 0.2367 0.2947 0.6154 0.5822 0.4243 0.2012 0.9818 2.0343 2.0308 0.5666 1.6257 0.5420 1.4720 0.5439 0.5148 5.6753 77.6498 6.9111 0.5199 0.8440 1.7478 15.4435 0.6341 32.2304 1.7267 1.5053 28.2265 9.2592 15.3953 0.3474 8.2388 8.8523 12.8090 6.9804 89.5858 6.3946 20.1198 2.1483 1.8295 9.3420 74.4308 11.2727 14.8949 1.3407 12.8372 21.2785 1.7991 5.4296 0.1513 1.2800 4.2495 0.0497 1.5590 24.4541 0.5118 24.2358 18.7949 2.3173 0.0272 24.2308 6.6679 31.0330 0.5533 11.3400 1.0435 167.2732 21.0343 0.0966 6.0803 19.5572 0.4082 3.1490 0.3478 28.2236 14.7244 89.6013 65.9471 96.7661 2.7889 2.1852 7.1395 31.8703 67.3871 8.9828 182.1310 20.2454 29.3801 80.2057 13.6382 18.8312 100.9192 1.5930 342.6300 7.4842 8.0345 258.9760 564.4164 143.9885 82.5585 9.6541 21.9807 60.8387 48.9316 2.9295 49.1833 14.7319 82.3445 50.4091 29.7411 4.1646 8.8643 1.5531 37.1847 67.9863 30.2344 8.8811 2.4763 13.4554 103.3221</array>
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                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H21N/c1-2-3-14-21-19-12-8-16(9-13-19)15-18-11-10-17-6-4-5-7-20(17)18/h4-13,15,21H,2-3,14H2,1H3">
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            </molecule>
         </module>
      </module>
   </module>
</module>
