<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000200470</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.13497"
                        y3="-0.35518"
                        z3="-1.76268"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.74886"
                        y3="0.73769"
                        z3="-0.80284"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.13148"
                        y3="-1.19181"
                        z3="1.75389"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-5.98642"
                        y3="0.16432"
                        z3="0.07053"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-5.16931"
                        y3="-1.13531"
                        z3="-0.04862"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.15054"
                        y3="1.25274"
                        z3="-0.63875"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.88432"
                        y3="-0.75761"
                        z3="-0.81842"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.86157"
                        y3="1.21814"
                        z3="0.31343"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.0130"
                        y3="0.0462"
                        z3="-0.37218"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.49734"
                        y3="0.8031"
                        z3="0.07287"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.01462"
                        y3="1.16347"
                        z3="-0.08884"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.3576"
                        y3="0.46344"
                        z3="-0.1275"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.38968"
                        y3="-1.21582"
                        z3="0.41792"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.95633"
                        y3="1.85741"
                        z3="1.12782"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.99894"
                        y3="1.4813"
                        z3="-1.03196"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.98662"
                        y3="-2.31689"
                        z3="-0.22134"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.87361"
                        y3="2.87797"
                        z3="1.38988"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.91401"
                        y3="2.50407"
                        z3="-0.76556"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.85071"
                        y3="3.20447"
                        z3="0.44298"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.32731"
                        y3="-3.43122"
                        z3="0.5483"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.47095"
                        y3="-2.28382"
                        z3="2.48599"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.06964"
                        y3="-3.42266"
                        z3="1.9225"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.97918"
                        y3="0.06077"
                        z3="-0.39611"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.16497"
                        y3="0.42412"
                        z3="1.12662"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.92937"
                        y3="-1.5451"
                        z3="0.94628"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.73246"
                        y3="-1.9194"
                        z3="-0.57958"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.53384"
                        y3="1.43546"
                        z3="-1.66655"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.18537"
                        y3="2.22036"
                        z3="-0.10913"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.98846"
                        y3="-1.26258"
                        z3="-0.41276"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.96187"
                        y3="-1.05229"
                        z3="-1.88717"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.19065"
                        y3="0.86674"
                        z3="1.32323"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.90935"
                        y3="2.33746"
                        z3="0.32871"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.20175"
                        y3="1.58728"
                        z3="1.86997"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.04951"
                        y3="0.92335"
                        z3="-1.96894"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.1679"
                        y3="-2.28681"
                        z3="-1.2981"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.57342"
                        y3="0.21556"
                        z3="-2.33204"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.82857"
                        y3="3.4173"
                        z3="2.33395"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.67748"
                        y3="2.75219"
                        z3="-1.50009"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.56304"
                        y3="4.00091"
                        z3="0.64884"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.7910"
                        y3="-4.29917"
                        z3="0.0802"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.24947"
                        y3="-2.22715"
                        z3="3.5576"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.32666"
                        y3="-4.2758"
                        z3="2.54404"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a36" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
               </bondArray>
               <formula concise="C 19 H 20 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.2160999999998</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/C19H20N2O/c22-19(17-9-2-1-3-10-17,18-11-4-5-13-20-18)12-8-16-21-14-6-7-15-21/h1-5,9-11,13,22H,6-7,14-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,20,22,4,5,10,14,15,16,12,21,6,7,8,11,13,9,3,2,1/E:(2,3)(6,7)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.3,10.3,11.3,12.2,13.3,17.3,18.3,20.2/rA:42ONN2CCCCCCC2C3C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s2;s1;s8;s9;s9s10;s3s9;s11;s11;s13;s14;s15;s17s18;s16;s3;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s14;s15;s16;s1;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18245.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=000200470.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">000200470</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">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">9 36 6 7 8 13 21 5 6 23 24 7 25 26 27 28 29 30 10 31 32 11 12 13 12 14 15 16 17 33 18 34 20 35 19 37 19 38 39 22 40 22 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4524 0.9825 1.5023 1.5015 1.5047 1.3609 1.3578 1.5398 1.5448 1.1018 1.1021 1.5448 1.1024 1.1018 1.1121 1.1036 1.1055 1.1113 1.4461 1.1187 1.1204 1.527 1.4535 1.5358 1.206 1.4019 1.3998 1.4062 1.397 1.0923 1.398 1.0917 1.3965 1.0923 1.3993 1.0882 1.3983 1.0881 1.0882 1.3982 1.0897 1.4046 1.0957 1.0864</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="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">9 6 6 7 13 5 5 5 6 6 23 4 4 4 7 7 25 2 2 2 4 4 27 2 2 2 5 5 29 2 2 2 10 10 31 1 1 1 11 11 12 9 9 14 3 3 9 11 11 17 11 11 18 13 13 20 14 14 19 15 15 19 17 17 18 16 16 22 3 3 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">36 7 8 8 21 6 23 24 23 24 24 7 25 26 25 26 26 4 27 28 27 28 28 5 29 30 29 30 30 10 31 32 31 32 32 11 12 13 12 13 13 14 15 15 9 16 16 17 33 33 18 34 34 20 35 35 19 37 37 19 38 38 18 39 39 22 40 40 22 41 41 21 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">110.26 104.974 111.0806 112.2643 117.883 105.7842 111.4719 111.0436 111.0566 111.194 106.3798 105.8793 111.0641 111.5142 111.0728 111.0401 106.3574 108.2669 106.0797 112.4856 110.7084 112.3542 106.7733 108.2617 112.2081 106.2807 112.3047 110.8758 106.7573 109.9521 113.3207 107.6945 109.7259 109.2213 106.7947 108.951 108.6444 104.1723 112.1642 110.1747 112.3686 119.7322 120.1557 120.1061 116.3583 122.727 120.9079 119.8101 119.7341 120.4509 119.8678 119.6574 120.4738 118.5443 119.8026 121.6523 120.1336 119.8433 120.0229 120.1018 119.8317 120.0663 119.9754 119.9919 120.0324 119.4607 120.1747 120.3646 122.842 115.7965 121.3615 118.5429 120.9238 120.5333</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A75 A76 A77 A78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">8 9 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">10 12 10 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">12 10 12 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">29 33 29 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.3152</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.2961</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.929</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.2066</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="113">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">36 36 36 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 21 21 13 13 6 6 6 23 23 23 24 24 24 5 5 5 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 2 2 2 31 31 31 32 32 32 1 1 12 12 13 13 1 1 11 11 12 12 9 9 15 15 9 9 14 14 3 3 9 9 11 11 33 33 11 11 34 34 13 13 35 35 14 14 37 37 15 15 38 38 16 16 40 40 3 3 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">11 12 13 4 27 28 4 27 28 5 29 30 5 29 30 10 31 32 10 31 32 9 16 22 41 7 25 26 7 25 26 7 25 26 2 27 28 2 27 28 2 27 28 2 29 30 2 29 30 2 29 30 1 11 13 1 11 13 1 11 13 14 15 14 15 14 15 3 16 3 16 3 16 17 33 17 33 18 34 18 34 20 35 20 35 19 37 19 37 19 38 19 38 22 40 22 40 18 39 18 39 17 39 17 39 21 42 21 42 20 42 20 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">-86.442 36.026 155.9896 25.6882 -93.1727 150.445 -95.8743 145.2649 28.8825 -25.5515 -150.0511 93.6111 95.2335 -29.2661 -145.604 -175.2202 61.583 -56.3092 67.5838 -55.613 -173.5052 -179.0205 0.0354 -0.0633 179.8996 0.1942 120.8678 -120.6934 121.0182 -118.3082 0.1306 -120.5559 0.1178 118.5566 -16.0433 99.8438 -140.8781 -137.1367 -21.2496 98.0285 104.6089 -139.504 -20.2259 15.7241 140.1661 -100.4945 -104.944 19.498 138.8374 136.9184 -98.6396 20.6998 15.7748 136.2814 -98.8735 141.1149 -98.3785 26.4667 -102.1482 18.3584 143.2035 170.5447 -10.3458 50.2225 -130.668 -75.7548 103.3547 -168.707 12.2187 74.5728 -104.5015 -51.289 129.6367 179.8674 0.6651 0.7574 -178.4448 -179.9131 -0.2729 -0.8069 178.8333 0.0295 179.7075 179.0435 -1.2785 -0.1979 179.9722 178.9986 -0.8313 0.2968 -179.8579 -179.3404 0.5048 -0.0676 179.9889 -179.7394 0.3172 -0.3108 179.9012 179.5188 -0.2691 0.2615 -179.9507 -179.5834 0.2044 0.042 -179.88 179.9853 0.0634 0.0252 179.9474 -179.9357 -0.0134</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">245</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">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= 14878 NPrTT= 75988 LenC2= 12730 LenP2D= 39922.</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= 260 RedAO= T EigKep= 8.32D-04 NBF= 260</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</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 14 out of a maximum of 245</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="120">0.00032 0.00102 0.00242 0.00275 0.00417 0.00561 0.00716 0.01486 0.01721 0.01980 0.02065 0.02087 0.02090 0.02093 0.02104 0.02108 0.02110 0.02113 0.02116 0.02122 0.02125 0.02139 0.02188 0.02214 0.02255 0.02552 0.02995 0.03127 0.03927 0.04125 0.04266 0.04343 0.04982 0.05148 0.05463 0.05532 0.05769 0.05867 0.06126 0.06325 0.06928 0.06968 0.07876 0.08335 0.08514 0.08627 0.08753 0.09187 0.09591 0.10316 0.11695 0.13264 0.14218 0.15922 0.15955 0.15990 0.16000 0.16000 0.16001 0.16003 0.16014 0.16077 0.16172 0.16853 0.18281 0.18932 0.20738 0.21983 0.22008 0.22011 0.22392 0.22479 0.23240 0.23969 0.24621 0.25264 0.26581 0.26743 0.28221 0.29736 0.30045 0.30905 0.31040 0.31529 0.31736 0.31944 0.32427 0.32563 0.33155 0.33405 0.33436 0.33483 0.33501 0.33631 0.34160 0.34582 0.34679 0.34691 0.34852 0.35022 0.35030 0.35050 0.35252 0.37553 0.38759 0.39160 0.41698 0.41756 0.42004 0.43802 0.44800 0.45276 0.45762 0.45808 0.45866 0.46849 0.51092 0.51918 0.52640 1.01318</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.14324403D-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">0.00209299 0.00000212 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000118 0.00000007 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="235">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="235">2.80835 1.87301 2.82472 2.82435 2.83146 2.57830 2.57326 2.95914 2.96448 2.08619 2.08805 2.96850 2.08682 2.08640 2.09087 2.08587 2.08276 2.08998 2.78226 2.11632 2.09177 2.92835 2.79234 2.92764 2.32929 2.67306 2.67651 2.67107 2.66966 2.06792 2.66934 2.06896 2.67143 2.06239 2.67213 2.07100 2.67255 2.07124 2.07113 2.67042 2.07001 2.67297 2.07167 2.06859 1.87539 1.79796 1.94509 1.97487 2.05748 1.81630 1.96072 1.93528 1.94492 1.93441 1.87337 1.82281 1.93887 1.95225 1.94054 1.93805 1.87266 1.86097 1.88321 1.93581 1.91660 1.98350 1.88165 1.86602 1.92612 1.88411 1.98346 1.91945 1.88264 1.96737 1.97234 1.87070 1.88311 1.90465 1.86202 1.92019 1.90861 1.83792 1.95796 1.90969 1.92572 2.11816 2.07737 2.08684 2.01243 2.14839 2.12227 2.09710 2.08426 2.10180 2.09789 2.07885 2.10644 2.06522 2.08471 2.13321 2.09934 2.08943 2.09442 2.09784 2.09070 2.09464 2.08733 2.09819 2.09767 2.08105 2.09797 2.10416 2.15037 2.02227 2.11054 2.06385 2.11980 2.09953 3.14416 3.17472 3.16353 3.12223 -1.25118 0.90666 2.97584 0.66941 -1.38862 2.83728 -1.45334 2.77181 0.71453 -0.64092 -2.80606 1.42357 1.46154 -0.70360 -2.75716 -3.13729 1.00500 -1.04134 1.12936 -1.01154 -3.05788 -3.12498 0.00192 0.00253 -3.14120 0.04173 2.13526 -2.05585 2.14805 -2.04160 0.05048 -2.03889 0.05464 2.14672 -0.43752 1.59840 -2.57571 -2.55442 -0.51850 1.59058 1.64369 -2.60358 -0.49450 0.36648 2.49598 -1.67480 -1.72592 0.40358 2.51598 2.47355 -1.68014 0.43226 0.49458 2.62578 -1.51146 2.68169 -1.47030 0.67564 -1.58329 0.54790 2.69385 2.65720 -0.52829 0.52841 -2.65708 -1.61479 1.48291 -3.08147 0.07457 1.13846 -1.98868 -1.02380 2.13224 3.10581 -0.02691 0.00835 -3.12437 -3.10772 0.03907 -0.00923 3.13756 -0.00451 3.12794 3.12149 -0.02924 -0.00248 3.14067 3.13015 -0.00988 0.00423 -3.13712 3.14054 -0.00082 0.00268 3.14115 -3.12950 0.00897 -0.00257 3.14022 3.13746 -0.00293 0.00169 -3.14110 -3.14014 0.00025 0.00137 -3.14106 -3.13709 0.00366 -0.00416 3.13826 3.13967 -0.00109</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">0.000024 0.000004 0.009096 0.002093</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">-3.979769e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">9 36 6 7 8 13 21 5 6 23 24 7 25 26 27 28 29 30 10 31 32 11 12 13 12 14 15 16 17 33 18 34 20 35 19 37 19 38 39 22 40 22 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4861 0.9912 1.4948 1.4946 1.4983 1.3644 1.3617 1.5659 1.5687 1.104 1.105 1.5709 1.1043 1.1041 1.1064 1.1038 1.1022 1.106 1.4723 1.1199 1.1069 1.5496 1.4776 1.5492 1.2326 1.4145 1.4163 1.4135 1.4127 1.0943 1.4126 1.0948 1.4137 1.0914 1.414 1.0959 1.4143 1.0961 1.096 1.4131 1.0954 1.4145 1.0963 1.0947</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="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">9 6 6 7 13 5 5 5 6 6 23 4 4 4 7 7 25 2 2 2 4 4 27 2 2 2 5 5 29 2 2 2 10 10 31 1 1 1 11 11 12 9 9 14 3 3 9 11 11 17 11 11 18 13 13 20 14 14 19 15 15 19 17 17 18 16 16 22 3 3 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">36 7 8 8 21 6 23 24 23 24 24 7 25 26 25 26 26 4 27 28 27 28 28 5 29 30 29 30 30 10 31 32 31 32 32 11 12 13 12 13 13 14 15 15 9 16 16 17 33 33 18 34 34 20 35 35 19 37 37 19 38 38 18 39 39 22 40 40 22 41 41 21 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">107.4521 103.0155 111.4454 113.1518 117.8847 104.0664 112.3407 110.8832 111.4358 110.8333 107.336 104.4393 111.0889 111.8555 111.1849 111.0418 107.2952 106.626 107.8998 110.914 109.8133 113.6464 107.8104 106.9149 110.3585 107.9517 113.6441 109.9765 107.8672 112.7219 113.007 107.1834 107.8944 109.1282 106.6859 110.019 109.3551 105.3049 112.1827 109.4171 110.3354 121.3613 119.0243 119.5669 115.3036 123.0936 121.5973 120.1549 119.4191 120.4241 120.2 119.1094 120.6899 118.3286 119.4452 122.224 120.2833 119.7153 120.0014 120.1974 119.7885 120.0141 119.5954 120.2171 120.1874 119.2352 120.2051 120.5595 123.2073 115.8677 120.9249 118.2499 121.4558 120.2942</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A75 A76 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">8 9 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">10 12 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">12 10 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">29 33 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1473</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.8983</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.2569</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="112">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">36 36 36 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 21 21 13 13 6 6 6 23 23 23 24 24 24 5 5 5 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 2 2 2 31 31 31 32 32 32 1 1 12 12 13 13 1 1 11 11 12 12 9 9 15 15 9 9 14 14 3 3 9 9 11 11 33 33 11 11 34 34 13 13 35 35 14 14 37 37 15 15 38 38 16 16 40 40 3 3 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="112">11 12 13 4 27 28 4 27 28 5 29 30 5 29 30 10 31 32 10 31 32 9 16 22 41 7 25 26 7 25 26 7 25 26 2 27 28 2 27 28 2 27 28 2 29 30 2 29 30 2 29 30 1 11 13 1 11 13 1 11 13 14 15 14 15 14 15 3 16 3 16 3 16 17 33 17 33 18 34 18 34 20 35 20 35 19 37 19 37 19 38 19 38 22 40 22 40 18 39 18 39 17 39 17 39 21 42 21 42 20 42 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="112">-71.687 51.9479 170.5031 38.3545 -79.5621 162.5642 -83.2701 158.8133 40.9396 -36.7219 -160.7752 81.5648 83.74 -40.3134 -157.9734 -179.7535 57.5822 -59.6643 64.7074 -57.957 -175.2035 -179.0484 0.1101 0.145 -179.9774 2.3907 122.3413 -117.7914 123.0744 -116.975 2.8923 -116.8197 3.1309 122.9982 -25.0681 91.5814 -147.5772 -146.3573 -29.7078 91.1337 94.1762 -149.1743 -28.3328 20.9979 143.0092 -95.9589 -98.8881 23.1232 144.155 141.7238 -96.2649 24.7669 28.3374 150.4459 -86.6006 153.6494 -84.242 38.7115 -90.7161 31.3925 154.346 152.2466 -30.2688 30.2757 -152.2397 -92.5204 84.9642 -176.5554 4.2723 65.2292 -113.9431 -58.6593 122.1684 177.9498 -1.5417 0.4785 -179.013 -178.0595 2.2385 -0.5289 179.7691 -0.2585 179.2177 178.8483 -1.6755 -0.1419 179.9474 179.3445 -0.5663 0.2423 -179.744 179.9395 -0.0467 0.1537 179.9749 -179.3071 0.514 -0.1472 179.9214 179.7633 -0.1681 0.0969 -179.9717 -179.9169 0.0146 0.0786 -179.9696 -179.742 0.2098 -0.2386 179.8091 179.8898</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.134969"
                                 y3="-0.355179"
                                 z3="-1.762682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.748855"
                                 y3="0.737689"
                                 z3="-0.802835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.131475"
                                 y3="-1.191809"
                                 z3="1.753886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-5.986419"
                                 y3="0.164318"
                                 z3="0.07053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.169313"
                                 y3="-1.135307"
                                 z3="-0.04862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.150536"
                                 y3="1.252741"
                                 z3="-0.638746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.884322"
                                 y3="-0.757607"
                                 z3="-0.818424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.861567"
                                 y3="1.218138"
                                 z3="0.313434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.013003"
                                 y3="0.046195"
                                 z3="-0.372182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.497339"
                                 y3="0.803095"
                                 z3="0.07287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.014624"
                                 y3="1.163471"
                                 z3="-0.088836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.357602"
                                 y3="0.463438"
                                 z3="-0.127499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.389684"
                                 y3="-1.215819"
                                 z3="0.41792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.95633"
                                 y3="1.857409"
                                 z3="1.127821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.998942"
                                 y3="1.481295"
                                 z3="-1.031961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.986619"
                                 y3="-2.31689"
                                 z3="-0.221342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.873611"
                                 y3="2.877969"
                                 z3="1.389884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.914011"
                                 y3="2.504065"
                                 z3="-0.765555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.850705"
                                 y3="3.204469"
                                 z3="0.442981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.327313"
                                 y3="-3.431224"
                                 z3="0.548298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.47095"
                                 y3="-2.283819"
                                 z3="2.485991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.069637"
                                 y3="-3.422658"
                                 z3="1.922498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.979183"
                                 y3="0.060773"
                                 z3="-0.396107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.164965"
                                 y3="0.424118"
                                 z3="1.126619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.929371"
                                 y3="-1.545098"
                                 z3="0.946277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.732463"
                                 y3="-1.919402"
                                 z3="-0.579584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.533837"
                                 y3="1.435464"
                                 z3="-1.666546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.185365"
                                 y3="2.220361"
                                 z3="-0.109131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.988462"
                                 y3="-1.262577"
                                 z3="-0.412758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.961871"
                                 y3="-1.052287"
                                 z3="-1.88717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.190653"
                                 y3="0.866744"
                                 z3="1.323232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.909351"
                                 y3="2.337455"
                                 z3="0.328711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.20175"
                                 y3="1.587276"
                                 z3="1.869968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.049512"
                                 y3="0.923352"
                                 z3="-1.968935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.167899"
                                 y3="-2.286805"
                                 z3="-1.298101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.573421"
                                 y3="0.215563"
                                 z3="-2.332042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.828566"
                                 y3="3.417297"
                                 z3="2.333953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.677482"
                                 y3="2.75219"
                                 z3="-1.500094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.563044"
                                 y3="4.000908"
                                 z3="0.648837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.790997"
                                 y3="-4.299165"
                                 z3="0.080201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.249466"
                                 y3="-2.227151"
                                 z3="3.5576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.326662"
                                 y3="-4.275797"
                                 z3="2.544039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a36" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 20 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.2160999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H20N2O/c22-19(17-9-2-1-3-10-17,18-11-4-5-13-20-18)12-8-16-21-14-6-7-15-21/h1-5,9-11,13,22H,6-7,14-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,20,22,4,5,10,14,15,16,12,21,6,7,8,11,13,9,3,2,1/E:(2,3)(6,7)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.3,10.3,11.3,12.2,13.3,17.3,18.3,20.2/rA:42ONN2CCCCCCC2C3C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s2;s1;s8;s9;s9s10;s3s9;s11;s11;s13;s14;s15;s17s18;s16;s3;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s14;s15;s16;s1;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 5.095822 0.000000 3.614722 5.837586 0.000000 7.371886 2.469456 7.438897 0.000000 6.579558 2.468736 6.553789 1.539768 0.000000 6.584543 1.502303 7.152914 1.544810 2.459954 0.000000 5.123168 1.501501 5.653630 2.461503 1.544816 2.382663 0.000000 4.770522 1.504715 4.881304 3.306696 3.315943 2.479359 2.496137 0.000000 1.452400 4.831037 2.463099 7.014403 6.302513 6.286177 4.982873 4.105583 0.000000 3.411729 2.416705 3.703528 4.534300 4.153981 3.748923 2.987956 1.446115 2.659471 0.000000 2.425253 5.823124 3.118160 8.064762 7.542874 7.186786 6.246631 4.893061 1.527035 3.534106 0.000000 2.360450 3.468701 2.914928 5.640237 5.070973 4.884321 3.795535 2.652138 1.453451 1.206033 2.473661 0.000000 2.358094 5.631254 1.360902 7.512147 6.576061 7.069994 5.436326 4.899816 1.535848 3.539770 2.511647 2.484028 0.000000 3.731647 6.126201 3.220260 8.189730 7.817618 7.348056 6.688751 4.927882 2.533845 3.761958 1.401857 2.978803 3.204649 0.000000 2.716797 6.792512 4.288807 9.148040 8.633305 8.162159 7.241381 6.018713 2.537474 4.679439 1.399778 3.622219 3.459233 2.427583 0.000000 2.636161 6.524128 2.428704 8.355293 7.254883 7.990962 6.103754 6.023895 2.560244 4.686025 3.482995 3.637912 1.406181 4.387018 4.013491 0.000000 4.838884 7.296977 4.441917 9.359740 9.102983 8.434669 7.985217 6.066799 3.819121 5.014462 2.421565 4.309658 4.461598 1.397005 2.798524 5.510841 0.000000 4.110062 7.863904 5.267786 10.207447 9.811514 9.151388 8.453124 6.980421 3.822527 5.734018 2.421324 4.776814 4.648696 2.799206 1.397992 5.220404 2.422427 0.000000 4.991119 8.086431 5.332911 10.302924 10.021779 9.273711 8.781790 7.001206 4.323394 5.874109 2.796372 5.054557 5.059269 2.423269 2.422867 5.865283 1.399264 1.398261 0.000000 4.027948 7.491676 2.810418 9.070520 7.863011 8.903192 6.899316 6.971098 3.829770 5.725684 4.649187 4.778479 2.409184 5.333209 5.203955 1.396481 6.388476 6.282633 6.809129 0.000000 4.678008 6.869662 1.357832 8.212197 7.199752 8.131132 6.475139 5.979499 3.715889 4.915580 4.336949 4.209674 2.328980 4.385201 5.374647 2.756204 5.460125 6.282112 6.321268 2.409263 0.000000 4.885037 7.654461 2.425957 9.010895 7.843448 8.974978 7.075647 6.960090 4.291267 5.831075 5.008100 5.019534 2.756126 5.340736 5.800103 2.413641 6.374006 6.764125 7.019971 1.398176 1.404601 0.000000 8.238932 3.325457 8.483761 1.101840 2.197040 2.196272 3.228972 4.335632 7.992235 5.551720 9.066362 6.639249 8.504720 9.240868 10.098771 9.277361 10.402111 11.169953 11.308111 9.984829 9.230837 9.969522 0.000000 7.889512 3.107846 7.499515 1.102134 2.191875 2.198226 3.221956 3.493448 7.342510 4.800077 8.302388 5.941365 7.763013 8.246803 9.473874 8.705082 9.369448 10.463855 10.416879 9.344351 8.215109 9.123584 1.764558 0.000000 6.747636 3.108718 6.124614 2.192347 1.102416 3.223215 2.196916 3.508814 6.291451 4.249199 7.525083 5.107669 6.349649 7.682636 8.713818 7.056197 8.980358 9.875804 9.995070 7.508350 6.624239 7.311932 2.929598 2.331743 0.000000 7.141998 3.323353 7.286159 2.197506 1.101756 3.225621 2.196005 4.345536 7.029075 5.076806 8.352383 5.896731 7.225996 8.734819 9.381195 7.737607 10.047790 10.613958 10.914981 8.277543 7.837073 8.330244 2.347140 2.930917 1.764458 0.000000 6.905695 2.102153 7.939037 2.199563 3.059318 1.112061 2.872241 3.332953 6.816639 4.440583 7.716373 5.486976 7.701262 8.005568 8.556466 8.527956 9.061334 9.550682 9.780036 9.507253 8.952300 9.710582 2.364913 3.036925 4.009485 3.532147 0.000000 7.022411 2.177866 7.417291 2.213883 3.356252 1.103627 3.326275 2.565745 6.573885 3.955162 7.277175 5.137549 7.437499 7.257106 8.269263 8.487437 8.223539 9.127432 9.106254 9.424063 8.445639 9.413088 2.822049 2.390227 3.918941 4.202176 1.778493 0.000000 4.432646 2.175183 4.655452 3.355196 2.214702 3.324524 1.105498 2.587934 4.210256 2.593508 5.569695 3.159418 4.456498 6.046376 6.615229 5.089170 7.399834 7.871226 8.213464 5.821007 5.415906 5.975260 4.204448 3.912134 2.386194 2.826445 3.915398 4.129095 0.000000 5.145798 2.103609 6.262502 3.067819 2.201153 2.878305 1.111336 3.347859 5.315188 3.654876 6.622845 4.287729 5.829179 7.251317 7.456765 6.305453 8.538724 8.714079 9.197060 7.151551 7.082143 7.517401 3.544904 4.014514 3.034360 2.365727 2.951043 3.920279 1.779224 0.000000 5.452244 2.201910 4.806651 3.143083 3.131339 2.799909 2.776037 1.118690 4.606349 2.105889 5.401564 3.208341 5.112352 5.245096 6.650992 6.270995 6.389426 7.584201 7.471313 7.037116 5.745311 6.813864 4.237768 3.013487 2.997035 4.224230 3.840928 2.804072 2.754732 3.818918 0.000000 5.289681 2.131763 5.551135 3.775914 4.160515 2.671233 3.441787 1.120441 4.596301 2.100832 5.079184 3.198670 5.578119 4.954177 6.123101 6.777611 5.904311 6.912557 6.816387 7.794134 6.722876 7.778778 4.719340 3.859603 4.419965 5.188043 3.417977 2.320702 3.676447 4.184289 1.797552 0.000000 4.119920 5.689830 2.782396 7.545367 7.189150 6.837916 6.212411 4.366876 2.727232 3.336103 2.162704 2.772087 3.162452 1.092312 3.415014 4.498012 2.165984 3.891381 3.415929 5.310277 3.929037 5.084823 8.625136 7.494931 6.946626 8.147417 7.609081 6.716611 5.557911 6.909874 4.484561 4.454143 0.000000 2.311419 6.900149 4.691713 9.294278 8.687622 8.313765 7.226849 6.343261 2.732470 4.985708 2.159496 3.900107 3.609454 3.414295 1.091686 3.831839 3.890133 2.166595 3.415076 5.081374 5.711757 5.915337 10.187863 9.733359 8.846145 9.334593 8.603928 8.541329 6.607352 7.284870 7.055581 6.541171 4.311867 0.000000 2.239187 6.663395 3.404088 8.624039 7.531390 8.156140 6.260824 6.338549 2.762969 4.986082 3.659265 3.913094 2.167339 4.806700 3.867821 1.092327 5.864996 5.126885 6.001441 2.178141 3.847739 3.416442 9.486508 9.092029 7.480548 7.941472 8.561996 8.706244 5.331129 6.280535 6.747617 7.057533 5.096921 3.395934 0.000000 0.982473 4.614451 4.357399 6.986163 6.325967 6.058603 4.807242 4.450038 2.015681 3.227513 2.829765 2.405879 3.205843 4.071701 3.029099 3.586851 5.121720 4.341735 5.232103 4.967047 5.501446 5.794517 7.798310 7.577049 6.642893 6.884283 6.263357 6.490313 4.307616 4.730140 5.287090 4.869469 4.464670 2.600738 3.142171 0.000000 5.820847 7.764162 4.945751 9.664829 9.506257 8.785688 8.510592 6.426228 4.688685 5.537148 3.407659 4.993565 5.216064 2.156108 3.886709 6.333980 1.088196 3.408685 2.160055 7.095214 5.862505 6.894219 10.719675 9.555123 9.313248 10.500489 9.479527 8.463120 7.955090 9.159972 6.614974 6.173390 2.492146 4.978295 6.794489 6.091657 0.000000 4.719544 8.691809 6.222353 11.085248 10.685447 9.978988 9.278353 7.904395 4.692867 6.663453 3.406830 5.698638 5.498499 3.887318 2.156808 5.879755 3.409068 1.088118 2.159550 6.924869 7.178587 7.526204 12.014173 11.396412 10.804769 11.447186 10.297209 9.974636 8.721660 9.447872 8.569342 7.815150 4.979463 2.492939 5.632964 4.895910 4.308222 0.000000 6.045049 9.046746 6.321480 11.240331 11.026601 10.176636 9.805831 7.936067 5.411564 6.876481 3.884540 6.109758 6.110465 3.408661 3.408804 6.878208 2.159705 2.159233 1.088172 7.761777 7.241131 7.934017 12.240898 11.318652 10.997845 11.939705 10.671903 9.938629 9.265878 10.229384 8.390328 7.662000 4.314519 4.314494 7.004472 6.255523 2.487696 2.488031 0.000000 4.657647 8.301766 3.900115 9.847122 8.566979 9.716403 7.609865 7.902310 4.716786 6.665053 5.520120 5.713073 3.403638 6.300602 5.890150 2.160409 7.296119 6.946971 7.586772 1.089697 3.404698 2.163951 10.709451 10.179079 8.242515 8.874005 10.258653 10.303515 6.547215 7.746870 8.000742 8.752168 6.354460 5.616090 2.517451 5.578470 8.038942 7.468451 8.506157 0.000000 5.641169 7.265458 2.083084 8.380741 7.442961 8.407080 6.903979 6.268590 4.546120 5.373144 5.037686 4.837550 3.301521 4.804905 6.154454 3.851214 5.779195 6.940740 6.780103 3.415764 1.095725 2.185286 9.411539 8.240915 6.742569 8.121474 9.312339 8.639000 5.886780 7.627834 5.854848 6.968293 4.171359 6.611235 4.942156 6.411846 5.987542 7.881967 7.630820 4.331497 0.000000 5.944680 8.558535 3.400558 9.743725 8.530780 9.828700 7.890510 7.878873 5.376770 6.820909 6.051036 6.066526 3.842106 6.305477 6.810569 3.405918 7.266883 7.709709 7.917798 2.167092 2.168776 1.086380 10.679375 9.808466 7.915780 8.958745 10.589380 10.279588 6.787686 8.341000 7.640475 8.721159 6.007947 6.922470 4.329357 6.857283 7.712311 8.442391 8.780492 2.507319 2.526778 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3776315 0.1606866 0.1294212</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-9.93963 -9.93404 -9.91832 -9.91316 -9.91203 -9.90835 -9.90675 -9.90490 -9.90140 -9.89482 -9.89458 -9.89419 -9.89365 -9.89189 -9.89048 -9.89028 -9.88886 -0.95054 -0.86908 -0.84223 -0.77796 -0.73593 -0.72844 -0.71649 -0.68676 -0.67576 -0.66903 -0.65122 -0.64006 -0.61080 -0.57325 -0.55778 -0.54071 -0.52833 -0.51836 -0.51780 -0.49120 -0.46928 -0.46810 -0.44440 -0.43172 -0.42637 -0.42048 -0.41612 -0.41070 -0.39706 -0.38909 -0.38339 -0.38038 -0.37134 -0.36621 -0.35826 -0.35612 -0.35164 -0.33104 -0.32769 -0.31556 -0.31066 -0.30955 -0.30247 -0.30063 -0.29750 -0.28868 -0.27066 -0.26050 -0.24364 -0.23653 -0.23355 -0.22390 -0.21881 -0.21120 -0.20034 -0.16241</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="182">-0.05861 -0.04683 -0.02480 -0.02469 -0.00523 0.02675 0.06577 0.07445 0.08788 0.09507 0.10146 0.10508 0.10969 0.11383 0.11547 0.11985 0.12577 0.12972 0.13114 0.13468 0.13670 0.14270 0.14713 0.15585 0.16103 0.16557 0.17081 0.17621 0.17807 0.18268 0.19589 0.19883 0.20991 0.21436 0.22436 0.22529 0.22979 0.23209 0.24047 0.25063 0.25279 0.25820 0.26200 0.26921 0.27095 0.27247 0.28057 0.28371 0.28838 0.29162 0.29458 0.29691 0.30453 0.30996 0.31516 0.32036 0.32503 0.33356 0.33986 0.34190 0.34732 0.35134 0.35724 0.36530 0.36712 0.37029 0.37332 0.37761 0.38320 0.39001 0.39473 0.39797 0.40104 0.41023 0.41206 0.42007 0.42221 0.43280 0.43766 0.43836 0.44648 0.45585 0.46128 0.46634 0.48329 0.48992 0.49627 0.50886 0.51301 0.51853 0.54087 0.55314 0.56996 0.57802 0.58762 0.59681 0.60392 0.61948 0.62393 0.62816 0.64408 0.64946 0.66058 0.67445 0.67587 0.68199 0.70717 0.71704 0.74179 0.74248 0.76655 0.77319 0.77964 0.83727 0.84789 0.86059 0.86467 0.87693 0.89481 0.90369 0.91030 0.91349 0.92728 0.93691 0.94545 0.96262 0.97447 0.98204 0.98308 0.99578 1.00654 1.00854 1.02284 1.04514 1.05766 1.06962 1.08373 1.09042 1.11662 1.12534 1.15443 1.15659 1.16399 1.18492 1.19821 1.21806 1.22597 1.26355 1.26985 1.28797 1.33502 1.35229 1.37971 1.42232 1.45409 1.50138 1.50485 1.52428 1.53219 1.82569 22.29851 22.39192 22.44943 22.48435 22.50675 22.56106 22.57134 22.59265 22.60273 22.61701 22.64032 22.64842 22.68459 22.69313 22.70674 22.72791 22.75887 22.81277 22.90343 31.53503 31.55824 41.58377</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="260">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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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">20  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">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  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">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>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <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="260">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="260">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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="260">1.13228 0.85945 0.93803 0.93130 1.26318 1.22960 0.96742 0.47312 0.45013 0.24460 1.15960 0.83066 0.84999 0.76050 0.92946 0.91831 1.10793 0.12743 0.08102 0.32594 1.15972 0.83031 0.88435 0.75244 0.89232 1.07269 0.97056 0.28559 0.21492 -0.03683 1.17430 0.81426 0.72799 0.59721 0.90339 0.84608 0.91682 0.17174 0.07518 0.23660 1.17429 0.81426 0.72769 0.59878 0.86311 0.88904 0.91484 0.10881 0.14370 0.22177 1.17436 0.81418 0.73531 0.61914 0.78530 0.90597 0.93313 0.09500 0.14462 0.20301 1.17435 0.81417 0.73416 0.63057 0.91352 0.78015 0.93298 0.14657 0.08022 0.20409 1.17431 0.81414 0.73594 0.64719 0.84469 0.93501 0.87678 0.07435 0.18968 0.14678 1.17434 0.81365 0.74084 0.64113 0.90420 0.92037 0.74940 0.00944 0.07363 -0.03318 1.17449 0.81362 0.75193 0.29965 0.95218 0.82538 0.78922 0.05169 0.21529 0.16134 1.17437 0.81381 0.75452 0.40694 0.85603 0.83483 0.91073 -0.03279 0.01161 -0.10312 1.17440 0.81365 0.74327 0.26967 0.93907 0.83220 0.83179 -0.01842 0.15427 0.25800 1.17441 0.81384 0.76583 0.40791 0.79662 0.89033 0.87158 0.19916 -0.00130 -0.01816 1.17435 0.81397 0.75318 0.54806 0.87716 0.84855 0.90413 0.18594 0.09876 0.16454 1.17435 0.81402 0.75059 0.54054 0.85341 0.86044 0.91755 0.10565 0.15186 0.24191 1.17435 0.81403 0.75472 0.52349 0.77922 0.88605 0.96528 0.18068 0.00347 0.21509 1.17438 0.81410 0.75502 0.51310 0.85734 0.85609 0.90981 0.07176 0.14226 0.14601 1.17438 0.81411 0.75451 0.51315 0.86929 0.85161 0.90228 0.17581 0.09734 0.07445 1.17439 0.81414 0.75552 0.52392 0.86659 0.86161 0.89235 0.15434 0.18644 0.01771 1.17441 0.81411 0.75905 0.50401 0.77457 0.91541 0.92397 0.22055 0.13099 -0.03282 1.17441 0.81415 0.76923 0.49440 0.78390 0.86280 0.94266 0.20924 0.15892 0.17423 1.17437 0.81414 0.75659 0.50348 0.79079 0.91126 0.92530 0.19972 0.11672 -0.01233 0.51626 0.25339 0.51765 0.25357 0.51726 0.25379 0.51626 0.25414 0.51528 0.25738 0.51684 0.26835 0.51317 0.24596 0.51567 0.25964 0.50795 0.26881 0.50530 0.25313 0.51315 0.22163 0.51345 0.21482 0.50886 0.20043 0.48374 0.15346 0.51998 0.25207 0.52014 0.25253 0.52005 0.25083 0.51792 0.24282 0.51741 0.24328 0.51752 0.24944</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.4485 -1.0978 0.5615</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9023</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-114.3876 -117.5066 -122.9895</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.7583 -3.6276 -0.3363</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.9069 0.7880 -4.6949 -2.7583 -3.6276 -0.3363</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-47.4007 -61.4798 -58.3549 44.4384 4.5409 -29.9871 18.2233 -16.0404 4.9618 -12.8671</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7459.8486 -2723.1135 -977.8649 -73.5012 -358.9023 -239.1967 195.2414 -308.8238 159.0724 -1585.4579 -1459.3035 -592.3068 87.5400 -53.6142 -42.3816</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.242388"
                                 y3="-0.182827"
                                 z3="-1.958504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.866804"
                                 y3="0.628915"
                                 z3="-0.953271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.159838"
                                 y3="-1.115762"
                                 z3="1.591512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-5.853686"
                                 y3="0.125772"
                                 z3="0.401833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.974984"
                                 y3="-1.167548"
                                 z3="0.316465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.28394"
                                 y3="1.049281"
                                 z3="-0.731064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.931286"
                                 y3="-0.857953"
                                 z3="-0.815991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.943073"
                                 y3="1.272312"
                                 z3="0.035565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.045089"
                                 y3="0.144103"
                                 z3="-0.522285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.537321"
                                 y3="0.881633"
                                 z3="-0.161715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.048481"
                                 y3="1.241155"
                                 z3="-0.085257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.358021"
                                 y3="0.551205"
                                 z3="-0.300967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.351804"
                                 y3="-1.168281"
                                 z3="0.241727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.749511"
                                 y3="2.1339"
                                 z3="0.970439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.310277"
                                 y3="1.312468"
                                 z3="-0.724654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.814933"
                                 y3="-2.323907"
                                 z3="-0.427552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.700397"
                                 y3="3.096534"
                                 z3="1.376556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.259452"
                                 y3="2.276315"
                                 z3="-0.317988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.957457"
                                 y3="3.172564"
                                 z3="0.73351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.096771"
                                 y3="-3.476503"
                                 z3="0.340907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.432773"
                                 y3="-2.234924"
                                 z3="2.317625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.904771"
                                 y3="-3.436893"
                                 z3="1.740368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.926533"
                                 y3="-0.084982"
                                 z3="0.249149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.750292"
                                 y3="0.607633"
                                 z3="1.39079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.471818"
                                 y3="-1.37027"
                                 z3="1.278336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.577818"
                                 y3="-2.058312"
                                 z3="0.067241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.841216"
                                 y3="0.876817"
                                 z3="-1.671227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.343272"
                                 y3="2.126145"
                                 z3="-0.496111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.92804"
                                 y3="-1.268487"
                                 z3="-0.616751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.283276"
                                 y3="-1.274181"
                                 z3="-1.778294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.216116"
                                 y3="1.049817"
                                 z3="1.098643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.036756"
                                 y3="2.367611"
                                 z3="-0.094071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.780103"
                                 y3="2.065982"
                                 z3="1.473549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.535199"
                                 y3="0.615346"
                                 z3="-1.538362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.935143"
                                 y3="-2.303833"
                                 z3="-1.512096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.906592"
                                 y3="0.585428"
                                 z3="-2.487096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.460863"
                                 y3="3.785211"
                                 z3="2.194727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.232249"
                                 y3="2.328271"
                                 z3="-0.820287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.693863"
                                 y3="3.92065"
                                 z3="1.048598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.456889"
                                 y3="-4.389149"
                                 z3="-0.146232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.266633"
                                 y3="-2.156207"
                                 z3="3.39838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.111974"
                                 y3="-4.307849"
                                 z3="2.370258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a36" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 20 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.2160999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H20N2O/c22-19(17-9-2-1-3-10-17,18-11-4-5-13-20-18)12-8-16-21-14-6-7-15-21/h1-5,9-11,13,22H,6-7,14-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,20,22,4,5,10,14,15,16,12,21,6,7,8,11,13,9,3,2,1/E:(2,3)(6,7)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.3,10.3,11.3,12.2,13.3,17.3,18.3,20.2/rA:42ONN2CCCCCCC2C3C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s2;s1;s8;s9;s9s10;s3s9;s11;s11;s13;s14;s15;s17s18;s16;s3;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s14;s15;s16;s1;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 5.270034 0.000000 3.671485 5.898046 0.000000 7.484696 2.457063 7.221236 0.000000 6.693345 2.463245 6.266137 1.565912 0.000000 6.754084 1.494777 7.183596 1.568736 2.471255 0.000000 5.341163 1.494584 5.637559 2.479200 1.570864 2.339750 0.000000 4.859200 1.498344 4.995773 3.149662 3.187552 2.473281 2.497948 0.000000 1.486115 4.954542 2.463445 6.960418 6.218136 6.396839 5.084750 4.182044 0.000000 3.476824 2.473241 3.786562 4.418135 4.030549 3.793339 3.030727 1.472308 2.709760 0.000000 2.487282 6.009898 3.025938 7.995347 7.435879 7.363306 6.379485 4.993113 1.549617 3.604591 0.000000 2.418169 3.569747 2.943493 5.556730 4.965047 4.969682 3.875461 2.704764 1.477644 1.232608 2.512730 0.000000 2.413319 5.647283 1.364379 7.322519 6.327230 7.063781 5.396861 4.944186 1.549238 3.565383 2.529359 2.484884 0.000000 3.768701 6.124429 3.360617 7.884446 7.519712 7.317168 6.664380 4.861756 2.585290 3.695025 1.414521 2.926275 3.404936 0.000000 2.834513 7.213183 3.985639 9.308890 8.710911 8.598249 7.560377 6.299519 2.556777 4.899156 1.416349 3.770337 3.305090 2.446238 0.000000 2.693667 6.424770 2.442413 8.092991 6.927748 7.865400 5.942973 5.982131 2.587026 4.645832 3.589064 3.606109 1.413469 4.672333 3.943037 0.000000 4.899248 7.392250 4.490319 9.107571 8.844075 8.507817 8.026484 6.080691 3.881042 5.022979 2.450372 4.318183 4.614671 1.412721 2.823106 5.781006 0.000000 4.223902 8.315861 4.975941 10.364291 9.876109 9.630814 8.784067 7.280755 3.862667 5.964238 2.452369 4.929234 4.542349 2.824913 1.412555 5.210539 2.444359 0.000000 5.086963 8.398478 5.191588 10.278690 9.939769 9.594619 8.993235 7.191342 4.385257 6.020164 2.836355 5.154126 5.086670 2.451527 2.450519 6.012459 1.414032 1.414253 0.000000 4.106771 7.354834 2.831069 8.728680 7.439193 8.723918 6.673281 6.931415 3.867806 5.696718 4.737114 4.760298 2.427489 5.656282 5.053935 1.413662 6.681448 6.181120 6.915663 0.000000 4.746854 6.854622 1.361711 7.895291 6.797300 8.074326 6.363075 6.054464 3.724937 4.968048 4.270370 4.222142 2.335302 4.582778 5.036315 2.773077 5.560300 5.940358 6.174494 2.426896 0.000000 4.970850 7.556293 2.442280 8.641638 7.382984 8.826738 6.873533 6.970263 4.322289 5.840854 5.023713 5.019184 2.774581 5.625889 5.532469 2.438583 6.591741 6.513225 6.993727 1.413125 1.414474 0.000000 8.462540 3.364136 8.261589 1.103962 2.232717 2.223845 3.271623 4.213766 8.012138 5.490607 9.078620 6.622139 8.348920 8.984289 10.377546 9.048974 10.201514 11.446556 11.371344 9.640065 8.875745 9.563000 0.000000 7.793598 3.007093 7.124624 1.104951 2.215072 2.216935 3.213505 3.187305 7.074738 4.498275 7.962470 5.651709 7.410397 7.665066 9.330906 8.314621 8.809596 10.290744 10.062369 8.908356 7.780461 8.664893 1.779495 0.000000 6.673777 3.056608 5.646096 2.217196 1.104295 3.248300 2.222802 3.296177 5.997651 3.969393 7.154944 4.807244 5.918609 7.146953 8.471721 6.583518 8.450009 9.595880 9.590977 6.961419 6.057387 6.719024 2.955811 2.357804 0.000000 7.357737 3.345176 6.971930 2.226719 1.104075 3.221923 2.220817 4.246874 7.004361 5.002130 8.310846 5.847345 6.988724 8.490003 9.538736 7.414049 9.839491 10.756824 10.896212 7.809320 7.365039 7.790313 2.397113 2.981407 1.778592 0.000000 7.168181 2.115471 7.976879 2.204949 2.980051 1.106439 2.718215 3.386559 7.019839 4.560939 8.055765 5.661189 7.718896 8.134973 9.210625 8.390946 9.336770 10.286561 10.347328 9.274250 8.860292 9.499862 2.406412 3.075171 3.952793 3.421495 0.000000 7.130278 2.151895 7.560329 2.251293 3.412379 1.103793 3.316756 2.602434 6.688822 4.018196 7.455871 5.231754 7.498113 7.242817 8.694724 8.428971 8.315597 9.605550 9.439836 9.351177 8.535269 9.406559 2.819790 2.456001 4.016592 4.228718 1.785964 0.000000 4.513471 2.143515 4.648709 3.397187 2.251902 3.306869 1.102151 2.623243 4.217829 2.600802 5.598798 3.164806 4.366244 5.997907 6.752005 4.862663 7.396349 8.019658 8.303987 5.571460 5.344272 5.797763 4.258922 3.938928 2.446419 2.848332 3.768401 4.167905 0.000000 5.635290 2.115629 6.403763 3.029688 2.208584 2.737973 1.105970 3.401596 5.655137 3.847224 7.020288 4.574075 5.987139 7.454198 8.090919 6.333608 8.822014 9.365721 9.694967 7.074337 7.097380 7.439774 3.537164 3.966920 3.063946 2.386775 2.658088 3.785473 1.784904 0.000000 5.544711 2.193377 4.907304 2.880308 2.936346 2.761109 2.795868 1.119907 4.648182 2.105978 5.399464 3.221216 5.149773 5.084204 6.781387 6.246818 6.266691 7.706832 7.489962 7.020578 5.821307 6.838558 3.971977 2.589000 2.732379 4.037560 3.820112 2.868190 2.898293 3.849229 0.000000 5.319015 2.109566 5.708457 3.634124 4.052483 2.682087 3.424269 1.106915 4.667849 2.112111 5.208514 3.243109 5.645773 4.908783 6.464967 6.757250 5.967328 7.300214 7.088854 7.790762 6.853926 7.840671 4.611224 3.558879 4.232571 5.106056 3.546108 2.353711 3.675081 4.201555 1.786426 0.000000 4.129145 5.435840 3.206495 6.994293 6.701909 6.531969 5.999048 4.069367 2.783377 3.073633 2.172325 2.595916 3.507803 1.094296 3.435355 4.894505 2.181508 3.919147 3.444961 5.808238 4.431279 5.622962 8.094322 6.691763 6.279220 7.707831 7.426008 6.432643 5.407250 6.882513 4.140400 4.137249 0.000000 2.463856 7.425103 4.293622 9.599750 8.890574 8.866637 7.644660 6.699019 2.730409 5.262749 2.171056 4.085636 3.334255 3.433478 1.094846 3.582237 3.917899 2.184644 3.446602 4.726940 5.235730 5.461594 10.636424 9.736547 8.717154 9.631899 9.381001 9.066204 6.794972 8.047139 7.261048 6.953201 4.332032 0.000000 2.275490 6.525019 3.412476 8.380450 7.237723 7.998034 6.081949 6.243481 2.786451 4.901910 3.823043 3.857029 2.169252 5.088311 3.948251 1.091370 6.172024 5.273145 6.254872 2.198840 3.863144 3.444309 9.303472 8.716036 7.050333 7.681091 8.403190 8.580924 5.052141 6.308707 6.678203 6.967995 5.416961 3.329036 0.000000 0.991153 5.013962 4.426424 7.366040 6.747282 6.451472 5.317988 4.653552 2.018522 3.386420 2.739109 2.525782 3.274169 3.881085 3.067979 3.678456 4.944815 4.336565 5.135499 5.090522 5.596123 5.920041 8.324322 7.704063 6.850585 7.453963 6.803194 6.737850 4.651837 5.558352 5.483603 4.944970 4.230218 2.794739 3.218132 0.000000 5.871911 7.740250 5.106474 9.259464 9.129596 8.719377 8.454760 6.338704 4.758596 5.474400 3.441018 4.963203 5.438870 2.175254 3.919024 6.679438 1.095927 3.438812 2.179515 7.503446 6.108527 7.257718 10.338611 8.841176 8.687970 10.163333 9.608791 8.420073 7.904717 9.320180 6.396239 6.121438 2.510140 5.013800 7.147963 5.879952 0.000000 4.849757 9.257335 5.853432 11.368488 10.848989 10.594055 9.701670 8.287546 4.731987 6.953672 3.443613 5.888868 5.330253 3.920962 2.176000 5.785762 3.438986 1.096056 2.179957 6.698880 6.716045 7.132053 12.442005 11.334270 10.594920 11.699887 11.200556 10.582419 8.920112 10.219622 8.757375 8.300927 5.015185 2.515893 5.727643 4.952481 4.346673 0.000000 6.147672 9.387653 6.176531 11.228098 10.950452 10.534160 10.035185 8.146332 5.481198 7.037623 3.932349 6.220612 6.141467 3.444967 3.444031 7.032905 2.181887 2.181767 1.095996 7.871696 7.080694 7.898799 12.317379 10.962370 10.585666 11.925539 11.298242 10.312636 9.369842 10.750192 8.414985 7.967440 4.351769 4.354296 7.274055 6.161839 2.513612 2.513615 0.000000 4.738405 8.113037 3.926468 9.473676 8.113294 9.478343 7.329849 7.825904 4.762873 6.613251 5.645426 5.688124 3.427202 6.655637 5.794072 2.180934 7.642881 6.907035 7.759198 1.095405 3.429298 2.184235 10.331059 9.730780 7.690904 8.368685 9.945579 10.169266 6.241584 7.602400 7.957076 8.708424 6.863236 5.305257 2.546830 5.712222 8.502956 7.299363 8.688177 0.000000 5.708855 7.283265 2.087750 8.055163 7.030891 8.380779 6.816505 6.386305 4.551057 5.455722 4.928395 4.863615 3.308732 4.953089 5.762603 3.868657 5.808162 6.512727 6.537421 3.432266 1.096280 2.190064 9.018625 7.804259 6.167828 7.612659 9.242384 8.786150 5.874062 7.640511 5.971802 7.154111 4.665679 6.099125 4.957970 6.502693 6.178626 7.323510 7.361764 4.355113 0.000000 6.042364 8.435833 3.420881 9.326491 8.019011 9.644511 7.653427 7.883051 5.415249 6.830736 6.068363 6.070151 3.868513 6.602045 6.527049 3.442674 7.493903 7.428966 7.876632 2.193087 2.181995 1.094650 10.199330 9.323977 7.291638 8.336498 10.318314 10.256366 6.600128 8.204441 7.662255 8.783172 6.572951 6.445210 4.372644 6.999357 8.102479 7.997111 8.724743 2.541318 2.530059 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3819526 0.1591481 0.1292420</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= 251 252 252 252 252 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="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= 14878 NPrTT= 75988 LenC2= 12728 LenP2D= 39833.</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= 260 RedAO= T EigKep= 8.58D-04 NBF= 260</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</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= 251 251 251 252 252 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">-919.065193362291</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.186039745242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120846382951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.363132222234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.177092476993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.367008823588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003876601354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.392339659911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025330836323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.395720809328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003381149417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.395900376033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000179566706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.395919934430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019558396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.395924710228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004775799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.395904597763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000020112465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.395910772163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006174399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.395909229729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001542434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.395911112711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001882982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.395911156239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.395911157814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.395911158041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.395911158065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.395911158079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-919.395911158</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">9.154321324901e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.457882752386e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.963915463181e+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=      224554 IEndB=      224554 NGot=   402653184 MDV=   402513131</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402513131 LenY=   402445090</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">-5.69888895e-01 -4.31914991e-01 2.20909700e-01</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">8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003137928 -0.011582096 -0.020112745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000314412 0.003893362 0.015960142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001630548 0.004593944 0.000774699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010216053 0.002453321 0.005334494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001546752 -0.010005350 0.004394849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000840018 0.003812424 -0.016833689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004956489 -0.000618853 -0.015137814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012453526 0.010294157 -0.002743437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004191221 -0.004867174 -0.003619397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030884622 0.011838119 0.009729827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003394353 -0.001058782 0.003807133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034972459 -0.010912482 0.000657009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002262484 0.000334348 0.006189868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006339508 -0.000896981 0.007615253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001406615 -0.005236298 -0.008987803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001079085 0.004566218 -0.011814729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000729915 0.003663379 0.007881553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006239833 0.002364899 -0.005017854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007502734 0.008106687 0.001662078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004539728 -0.007994262 -0.003496605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002045467 0.003031105 0.004943312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000024965 -0.003722332 0.008147041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001666662 0.000617259 -0.000847917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000463360 0.000468936 0.001994723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000593044 0.000006052 0.001694894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000334212 -0.001426467 -0.001126845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002285939 -0.000669539 0.003426530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003935580 0.000347653 -0.000210741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000775834 0.004449328 -0.001118336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001251618 -0.001916879 0.003032575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000193190 -0.000217505 0.000493926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000376638 -0.008044120 -0.000272403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001486919 -0.000764631 0.000390867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000691346 -0.001045927 -0.000707368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000991164 0.000785964 0.000993297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003661419 0.004913638 -0.001703812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000226345 0.002710328 0.004534561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003756737 0.001342321 -0.003611515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003595019 0.004083311 0.000994194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001630787 -0.003099679 -0.001727361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000067650 -0.000475515 0.000413299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000937554 -0.004121878 0.004024247</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.034972459</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006768177</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-919.406508749718</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.406540570565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031820847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.406540203668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000366897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.406540752676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000549008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.406540820874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.406540836167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.406540837078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.406540837068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.406540837137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</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">-919.406540837</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.146397116972e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.437788004644e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.954277177996e+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=      224554 IEndB=      224554 NGot=   402653184 MDV=   402513131</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402513131 LenY=   402445090</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="260">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                     <array dataType="xsd:string" dictRef="x:label" size="260">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="260">-18.769029 -13.997160 -13.988676 -9.991705 -9.947853 -9.943379 -9.936219 -9.923372 -9.916221 -9.915174 -9.912524 -9.910981 -9.909177 -9.908401 -9.903036 -9.901423 -9.901086 -9.900360 -9.898710 -9.897681 -9.892494 -9.890056 -0.940473 -0.867001 -0.846264 -0.773398 -0.732427 -0.725348 -0.710932 -0.683774 -0.672463 -0.667342 -0.646868 -0.639486 -0.609722 -0.572316 -0.556204 -0.541357 -0.528278 -0.518693 -0.516438 -0.483057 -0.466274 -0.464783 -0.442544 -0.431050 -0.426589 -0.419289 -0.416217 -0.412942 -0.393716 -0.386954 -0.383872 -0.380021 -0.374196 -0.366502 -0.358168 -0.356598 -0.350515 -0.329423 -0.322367 -0.317298 -0.313821 -0.312354 -0.300787 -0.299752 -0.295320 -0.291033 -0.275775 -0.261084 -0.246394 -0.236310 -0.232017 -0.224830 -0.219489 -0.212430 -0.201670 -0.165132 -0.061474 -0.050469 -0.034162 -0.029034 -0.008379 0.017367 0.064581 0.071010 0.082749 0.095167 0.097643 0.100726 0.104931 0.108347 0.116802 0.117154 0.124986 0.129761 0.131549 0.133373 0.134260 0.137727 0.142731 0.152226 0.156672 0.160283 0.161247 0.169178 0.171255 0.179272 0.185197 0.198072 0.206887 0.211591 0.218751 0.219257 0.224456 0.227222 0.232009 0.242919 0.250777 0.255363 0.260006 0.266085 0.267071 0.268022 0.274579 0.276430 0.283169 0.287306 0.291068 0.293653 0.303402 0.306736 0.308861 0.319545 0.324041 0.325496 0.339770 0.342003 0.344220 0.350270 0.354846 0.359081 0.363300 0.369199 0.372616 0.375074 0.378800 0.386704 0.392862 0.399107 0.403695 0.405433 0.410551 0.413500 0.422906 0.425495 0.429063 0.430099 0.438796 0.448968 0.450386 0.468201 0.471407 0.480024 0.493162 0.498166 0.499796 0.512659 0.531674 0.545475 0.559679 0.571546 0.576049 0.587353 0.594148 0.609034 0.614028 0.621977 0.624211 0.632277 0.646764 0.664690 0.670712 0.675868 0.697736 0.710968 0.722283 0.731958 0.774045 0.777152 0.793216 0.833865 0.840661 0.848915 0.867049 0.885716 0.892684 0.901440 0.909678 0.920487 0.925031 0.928866 0.934031 0.949852 0.963860 0.974300 0.980553 0.986585 1.010950 1.024399 1.031372 1.052725 1.058216 1.072169 1.085531 1.089905 1.107202 1.139007 1.152670 1.160278 1.175499 1.179881 1.195632 1.216881 1.229695 1.253999 1.273111 1.292489 1.322098 1.354470 1.377321 1.415804 1.447261 1.496629 1.501359 1.507416 1.537354 1.793646 22.299523 22.386902 22.446819 22.499777 22.501373 22.554904 22.566234 22.591587 22.596780 22.616882 22.631948 22.637901 22.671599 22.678186 22.693641 22.715655 22.742422 22.790333 22.883148 31.535506 31.557712 41.565231</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.146397116972D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7025.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Nov  5 04:39:02 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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">O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.489119 -0.090834 -0.026070 -0.463577 -0.456291 -0.410025 -0.410778 -0.438858 0.006169 -0.034778 0.373059 0.002103 0.099773 -0.368648 -0.410322 -0.296391 -0.239880 -0.226930 -0.247013 -0.184245 -0.383944 -0.180052 0.230351 0.228777 0.228952 0.229597 0.227335 0.214815 0.240864 0.224693 0.223240 0.241573 0.265215 0.271730 0.290707 0.362794 0.227953 0.227322 0.229129 0.239267 0.239307 0.233034</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="260">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="260">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                           <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="260">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="260">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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="260">1.13236 0.85938 0.94402 0.93728 1.31554 1.16154 0.95534 0.52041 0.39030 0.25783 1.15956 0.83070 0.84713 0.75497 0.91118 0.91197 1.14476 0.08924 0.05782 0.35972 1.15974 0.83029 0.88637 0.75336 0.86512 1.09191 0.97176 0.28244 0.20748 -0.03541 1.17434 0.81428 0.72652 0.60866 0.90292 0.84755 0.89542 0.19427 0.10949 0.19060 1.17433 0.81427 0.72626 0.60903 0.86681 0.88262 0.89726 0.14394 0.15115 0.18067 1.17437 0.81416 0.73501 0.62762 0.79139 0.91904 0.90870 0.11309 0.18610 0.16100 1.17436 0.81414 0.73391 0.63974 0.93199 0.78226 0.90828 0.19423 0.07858 0.17288 1.17430 0.81415 0.73561 0.64324 0.83245 0.92798 0.89397 0.06219 0.16783 0.16236 1.17442 0.81366 0.73764 0.66733 0.88431 0.91421 0.73807 0.02082 0.08587 -0.02010 1.17452 0.81368 0.75107 0.35072 0.93834 0.81529 0.78246 0.04288 0.22889 0.17778 1.17441 0.81385 0.75237 0.43254 0.88149 0.83371 0.86402 -0.12068 -0.00796 0.00097 1.17445 0.81368 0.74540 0.29777 0.93083 0.81462 0.82188 -0.02965 0.16590 0.24509 1.17443 0.81388 0.76512 0.41438 0.78382 0.89550 0.86977 0.21716 -0.02063 -0.02181 1.17439 0.81399 0.75347 0.56233 0.92387 0.84213 0.84525 0.18368 0.10377 0.15896 1.17438 0.81403 0.75069 0.55534 0.88518 0.86362 0.86599 0.07022 0.17755 0.24470 1.17437 0.81406 0.75445 0.53439 0.76549 0.88880 0.96489 0.20432 -0.00899 0.21597 1.17441 0.81413 0.75493 0.52424 0.89051 0.85719 0.85722 -0.00095 0.16963 0.19176 1.17441 0.81414 0.75437 0.52581 0.90954 0.84706 0.84819 0.15903 0.08002 0.11033 1.17442 0.81416 0.75547 0.53690 0.90030 0.85710 0.84372 0.09092 0.16642 0.10262 1.17444 0.81413 0.75902 0.51556 0.75440 0.92088 0.91943 0.22842 0.12712 -0.03091 1.17443 0.81416 0.76986 0.49567 0.76932 0.86729 0.94503 0.21365 0.15348 0.17163 1.17440 0.81417 0.75630 0.51349 0.77566 0.91525 0.92015 0.22085 0.10359 -0.01668 0.51460 0.26379 0.51656 0.25393 0.51610 0.25314 0.51486 0.26489 0.51674 0.25899 0.51684 0.25934 0.51426 0.23824 0.51716 0.25922 0.50785 0.26819 0.51045 0.24485 0.51314 0.23731 0.51289 0.22271 0.50922 0.19930 0.48288 0.15971 0.51625 0.26044 0.51629 0.26031 0.51617 0.25795 0.51511 0.24809 0.51685 0.24378 0.51370 0.25677</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">O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.474000 -0.067039 -0.013042 -0.464037 -0.446358 -0.430500 -0.430374 -0.414083 -0.016230 -0.075644 0.375285 0.020025 0.108388 -0.361855 -0.401704 -0.307757 -0.233071 -0.222904 -0.242048 -0.182496 -0.374521 -0.177176 0.221604 0.229514 0.230757 0.220247 0.224274 0.223817 0.247506 0.223621 0.223959 0.244690 0.249554 0.264408 0.291476 0.357411 0.223311 0.223399 0.225879 0.236807 0.239375 0.229529</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">-4.12688872e-01 -3.33134900e-01 3.06406266e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0490 -0.8467 0.7788</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5569</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-113.8586 -115.4503 -126.6685</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.8249 -4.4086 0.1989</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.8005 3.2088 -8.0093 -2.8249 -4.4086 0.1989</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-25.9417 -66.3313 -45.4845 37.8699 5.7158 -27.6128 18.5853 -17.4663 9.9850 -7.8925</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7370.0827 -2717.0626 -935.6770 -89.3995 -311.3920 -317.2554 148.1938 -291.0566 75.9539 -1633.6153 -1507.2061 -583.5416 85.8993 -25.0845 -74.5121</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">-919.4065408</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.499E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.529E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.5690529,2.3856866,-5.9547395,-2.1002265,-3.2776539,0.147886</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H20N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4126889 -0.3331349 0.3064063</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.24238765"
                        y3="-0.1828274"
                        z3="-1.95850434">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000004874 -0.000011827 -0.000002304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000007658 -0.000001910 -0.000015004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000007151 -0.000000317 -0.000009014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000025747 0.000013461 -0.000002875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000009657 0.000014080 -0.000005169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000026511 -0.000022631 -0.000003969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000026348 -0.000017786 -0.000001501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000023844 0.000024075 0.000043734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000032949 -0.000009625 -0.000003920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000016050 0.000000122 -0.000007708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000004988 0.000007511 0.000006644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000019934 0.000000264 0.000000327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000008411 -0.000004751 0.000018267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003704 0.000005891 0.000007484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000201 0.000005222 0.000002114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000007548 0.000013014 -0.000005782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000433 -0.000006804 0.000000297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000004166 -0.000004082 0.000002171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001361 0.000003302 0.000002943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001789 -0.000000962 -0.000005517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002887 -0.000002722 -0.000004228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001256 -0.000001204 -0.000000283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003324 -0.000007139 -0.000001783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000005181 -0.000001378 -0.000000978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002089 -0.000002357 -0.000003500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005627 -0.000002497 -0.000003017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003830 0.000010486 0.000004891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000005052 0.000008862 0.000002240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000010662 0.000002872 -0.000004959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000008690 0.000001185 0.000002443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000019 -0.000006642 -0.000005744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000004123 -0.000006533 -0.000005880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003946 -0.000004127 0.000002007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000004639 -0.000000450 0.000001438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000004177 -0.000002820 -0.000003320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000659 0.000016350 -0.000000010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000002472 -0.000002453 0.000005526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000001052 0.000001646 0.000001874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000000016 -0.000000732 0.000004543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000000619 0.000000446 -0.000005765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000000373 -0.000004104 -0.000002213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000000366 -0.000002936 -0.000004500</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.8668036"
                        y3="0.62891504"
                        z3="-0.95327147"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.15983787"
                        y3="-1.11576216"
                        z3="1.59151213"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-5.85368551"
                        y3="0.12577195"
                        z3="0.40183294"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.97498423"
                        y3="-1.16754806"
                        z3="0.31646463"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.28394003"
                        y3="1.04928114"
                        z3="-0.73106379"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.9312855"
                        y3="-0.85795331"
                        z3="-0.81599127"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.94307321"
                        y3="1.27231241"
                        z3="0.03556458"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.04508921"
                        y3="0.14410283"
                        z3="-0.52228461"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.53732071"
                        y3="0.88163252"
                        z3="-0.16171467"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.0484808"
                        y3="1.24115516"
                        z3="-0.08525651"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.35802067"
                        y3="0.55120537"
                        z3="-0.30096736"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.35180424"
                        y3="-1.16828078"
                        z3="0.24172691"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.74951092"
                        y3="2.13389984"
                        z3="0.97043877"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.31027742"
                        y3="1.31246756"
                        z3="-0.72465397"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.81493274"
                        y3="-2.3239067"
                        z3="-0.42755182"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.7003971"
                        y3="3.09653409"
                        z3="1.37655574"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.25945219"
                        y3="2.27631459"
                        z3="-0.3179882"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.95745665"
                        y3="3.1725643"
                        z3="0.73350975"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.09677078"
                        y3="-3.4765033"
                        z3="0.34090732"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.43277281"
                        y3="-2.23492437"
                        z3="2.31762465"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.90477068"
                        y3="-3.43689328"
                        z3="1.74036776"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.92653347"
                        y3="-0.08498246"
                        z3="0.24914934"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.75029202"
                        y3="0.60763261"
                        z3="1.39079034"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.47181784"
                        y3="-1.37026973"
                        z3="1.27833568"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.57781784"
                        y3="-2.05831165"
                        z3="0.06724067"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.84121584"
                        y3="0.87681711"
                        z3="-1.67122691"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.34327187"
                        y3="2.12614526"
                        z3="-0.49611115"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.9280395"
                        y3="-1.26848692"
                        z3="-0.61675132"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.28327649"
                        y3="-1.27418109"
                        z3="-1.77829412"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.21611646"
                        y3="1.04981736"
                        z3="1.09864263"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.03675595"
                        y3="2.36761093"
                        z3="-0.09407147"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.78010305"
                        y3="2.06598174"
                        z3="1.4735487"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.53519908"
                        y3="0.61534642"
                        z3="-1.53836204"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.93514272"
                        y3="-2.30383298"
                        z3="-1.51209554"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.90659163"
                        y3="0.5854284"
                        z3="-2.4870958"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.46086305"
                        y3="3.78521119"
                        z3="2.19472675"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.23224919"
                        y3="2.32827063"
                        z3="-0.82028718"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.69386348"
                        y3="3.92064975"
                        z3="1.0485981"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.45688871"
                        y3="-4.38914877"
                        z3="-0.1462317"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.26663272"
                        y3="-2.15620709"
                        z3="3.39837986"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.11197405"
                        y3="-4.30784916"
                        z3="2.37025797"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a36" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.2160999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H20N2O/c22-19(17-9-2-1-3-10-17,18-11-4-5-13-20-18)12-8-16-21-14-6-7-15-21/h1-5,9-11,13,22H,6-7,14-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,20,22,4,5,10,14,15,16,12,21,6,7,8,11,13,9,3,2,1/E:(2,3)(6,7)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.3,10.3,11.3,12.2,13.3,17.3,18.3,20.2/rA:42ONN2CCCCCCC2C3C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s2;s1;s8;s9;s9s10;s3s9;s11;s11;s13;s14;s15;s17s18;s16;s3;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s14;s15;s16;s1;s17;s18;s19;s20;s21;s22;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000200470</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H20N2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.24239"
                        y3="-0.18283"
                        z3="-1.9585"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.8668"
                        y3="0.62892"
                        z3="-0.95327"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.15984"
                        y3="-1.11576"
                        z3="1.59151"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-5.85369"
                        y3="0.12577"
                        z3="0.40183"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.97498"
                        y3="-1.16755"
                        z3="0.31647"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.28394"
                        y3="1.04928"
                        z3="-0.73106"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.93129"
                        y3="-0.85795"
                        z3="-0.81599"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.94307"
                        y3="1.27231"
                        z3="0.03557"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.04509"
                        y3="0.1441"
                        z3="-0.52229"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.53732"
                        y3="0.88163"
                        z3="-0.16172"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.04848"
                        y3="1.24116"
                        z3="-0.08526"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.35802"
                        y3="0.55121"
                        z3="-0.30097"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.3518"
                        y3="-1.16828"
                        z3="0.24173"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.74951"
                        y3="2.1339"
                        z3="0.97044"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.31028"
                        y3="1.31247"
                        z3="-0.72465"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.81493"
                        y3="-2.32391"
                        z3="-0.42755"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.7004"
                        y3="3.09653"
                        z3="1.37656"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.25945"
                        y3="2.27632"
                        z3="-0.31799"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.95746"
                        y3="3.17256"
                        z3="0.73351"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.09677"
                        y3="-3.4765"
                        z3="0.34091"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.43277"
                        y3="-2.23492"
                        z3="2.31763"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.90477"
                        y3="-3.43689"
                        z3="1.74037"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.92653"
                        y3="-0.08498"
                        z3="0.24915"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.75029"
                        y3="0.60763"
                        z3="1.39079"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.47182"
                        y3="-1.37027"
                        z3="1.27834"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.57782"
                        y3="-2.05831"
                        z3="0.06724"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.84122"
                        y3="0.87682"
                        z3="-1.67123"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.34327"
                        y3="2.12615"
                        z3="-0.49611"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.92804"
                        y3="-1.26849"
                        z3="-0.61675"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.28328"
                        y3="-1.27418"
                        z3="-1.77829"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.21612"
                        y3="1.04982"
                        z3="1.09864"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.03676"
                        y3="2.36761"
                        z3="-0.09407"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.7801"
                        y3="2.06598"
                        z3="1.47355"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.5352"
                        y3="0.61535"
                        z3="-1.53836"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.93514"
                        y3="-2.30383"
                        z3="-1.5121"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.90659"
                        y3="0.58543"
                        z3="-2.4871"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.46086"
                        y3="3.78521"
                        z3="2.19473"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.23225"
                        y3="2.32827"
                        z3="-0.82029"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.69386"
                        y3="3.92065"
                        z3="1.0486"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.45689"
                        y3="-4.38915"
                        z3="-0.14623"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.26663"
                        y3="-2.15621"
                        z3="3.39838"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.11197"
                        y3="-4.30785"
                        z3="2.37026"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a36" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
               </bondArray>
               <formula concise="C 19 H 20 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.2160999999998</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/C19H20N2O/c22-19(17-9-2-1-3-10-17,18-11-4-5-13-20-18)12-8-16-21-14-6-7-15-21/h1-5,9-11,13,22H,6-7,14-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,20,22,4,5,10,14,15,16,12,21,6,7,8,11,13,9,3,2,1/E:(2,3)(6,7)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.3,10.3,11.3,12.2,13.3,17.3,18.3,20.2/rA:42ONN2CCCCCCC2C3C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s2;s1;s8;s9;s9s10;s3s9;s11;s11;s13;s14;s15;s17s18;s16;s3;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s14;s15;s16;s1;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19108.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=000200470-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">000200470</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">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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">0.000272 0.000068 0.067408 0.026626</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.282738e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1649.4645776273</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">260</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">608</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">260</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">78</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">78</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="O"
                                 id="a1"
                                 x3="1.242388"
                                 y3="-0.182827"
                                 z3="-1.958504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.866804"
                                 y3="0.628915"
                                 z3="-0.953271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.159838"
                                 y3="-1.115762"
                                 z3="1.591512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-5.853686"
                                 y3="0.125772"
                                 z3="0.401833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.974984"
                                 y3="-1.167548"
                                 z3="0.316465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.28394"
                                 y3="1.049281"
                                 z3="-0.731064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.931286"
                                 y3="-0.857953"
                                 z3="-0.815991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.943073"
                                 y3="1.272312"
                                 z3="0.035565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.045089"
                                 y3="0.144103"
                                 z3="-0.522285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.537321"
                                 y3="0.881633"
                                 z3="-0.161715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.048481"
                                 y3="1.241155"
                                 z3="-0.085257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.358021"
                                 y3="0.551205"
                                 z3="-0.300967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.351804"
                                 y3="-1.168281"
                                 z3="0.241727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.749511"
                                 y3="2.1339"
                                 z3="0.970439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.310277"
                                 y3="1.312468"
                                 z3="-0.724654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.814933"
                                 y3="-2.323907"
                                 z3="-0.427552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.700397"
                                 y3="3.096534"
                                 z3="1.376556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.259452"
                                 y3="2.276315"
                                 z3="-0.317988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.957457"
                                 y3="3.172564"
                                 z3="0.73351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.096771"
                                 y3="-3.476503"
                                 z3="0.340907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.432773"
                                 y3="-2.234924"
                                 z3="2.317625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.904771"
                                 y3="-3.436893"
                                 z3="1.740368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.926533"
                                 y3="-0.084982"
                                 z3="0.249149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.750292"
                                 y3="0.607633"
                                 z3="1.39079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.471818"
                                 y3="-1.37027"
                                 z3="1.278336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.577818"
                                 y3="-2.058312"
                                 z3="0.067241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.841216"
                                 y3="0.876817"
                                 z3="-1.671227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.343272"
                                 y3="2.126145"
                                 z3="-0.496111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.92804"
                                 y3="-1.268487"
                                 z3="-0.616751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.283276"
                                 y3="-1.274181"
                                 z3="-1.778294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.216116"
                                 y3="1.049817"
                                 z3="1.098643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.036756"
                                 y3="2.367611"
                                 z3="-0.094071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.780103"
                                 y3="2.065982"
                                 z3="1.473549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.535199"
                                 y3="0.615346"
                                 z3="-1.538362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.935143"
                                 y3="-2.303833"
                                 z3="-1.512096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.906592"
                                 y3="0.585428"
                                 z3="-2.487096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.460863"
                                 y3="3.785211"
                                 z3="2.194727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.232249"
                                 y3="2.328271"
                                 z3="-0.820287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.693863"
                                 y3="3.92065"
                                 z3="1.048598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.456889"
                                 y3="-4.389149"
                                 z3="-0.146232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.266633"
                                 y3="-2.156207"
                                 z3="3.39838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.111974"
                                 y3="-4.307849"
                                 z3="2.370258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a36" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 20 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.2160999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H20N2O/c22-19(17-9-2-1-3-10-17,18-11-4-5-13-20-18)12-8-16-21-14-6-7-15-21/h1-5,9-11,13,22H,6-7,14-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,20,22,4,5,10,14,15,16,12,21,6,7,8,11,13,9,3,2,1/E:(2,3)(6,7)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.3,10.3,11.3,12.2,13.3,17.3,18.3,20.2/rA:42ONN2CCCCCCC2C3C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s2;s1;s8;s9;s9s10;s3s9;s11;s11;s13;s14;s15;s17s18;s16;s3;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s14;s15;s16;s1;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 5.270034 0.000000 3.671484 5.898046 0.000000 7.484697 2.457063 7.221237 0.000000 6.693346 2.463244 6.266137 1.565912 0.000000 6.754084 1.494777 7.183596 1.568737 2.471255 0.000000 5.341164 1.494584 5.637560 2.479200 1.570863 2.339749 0.000000 4.859200 1.498344 4.995773 3.149663 3.187551 2.473281 2.497947 0.000000 1.486114 4.954542 2.463446 6.960419 6.218135 6.396839 5.084750 4.182044 0.000000 3.476824 2.473240 3.786563 4.418135 4.030549 3.793339 3.030727 1.472307 2.709761 0.000000 2.487281 6.009899 3.025938 7.995347 7.435879 7.363306 6.379486 4.993113 1.549617 3.604591 0.000000 2.418169 3.569748 2.943493 5.556731 4.965046 4.969682 3.875461 2.704763 1.477644 1.232608 2.512730 0.000000 2.413319 5.647283 1.364379 7.322520 6.327229 7.063781 5.396861 4.944185 1.549239 3.565383 2.529359 2.484884 0.000000 3.768701 6.124429 3.360617 7.884446 7.519712 7.317168 6.664381 4.861756 2.585291 3.695025 1.414521 2.926275 3.404936 0.000000 2.834512 7.213183 3.985638 9.308890 8.710910 8.598248 7.560377 6.299518 2.556777 4.899156 1.416349 3.770337 3.305091 2.446238 0.000000 2.693668 6.424770 2.442413 8.092992 6.927749 7.865400 5.942974 5.982131 2.587027 4.645833 3.589064 3.606109 1.413469 4.672334 3.943038 0.000000 4.899247 7.392250 4.490319 9.107571 8.844075 8.507817 8.026484 6.080690 3.881042 5.022979 2.450372 4.318183 4.614671 1.412721 2.823106 5.781006 0.000000 4.223902 8.315861 4.975940 10.364291 9.876109 9.630814 8.784067 7.280755 3.862667 5.964238 2.452369 4.929234 4.542350 2.824912 1.412555 5.210539 2.444359 0.000000 5.086963 8.398478 5.191587 10.278690 9.939769 9.594620 8.993236 7.191342 4.385258 6.020164 2.836355 5.154126 5.086670 2.451527 2.450519 6.012459 1.414033 1.414253 0.000000 4.106770 7.354834 2.831069 8.728681 7.439193 8.723918 6.673282 6.931414 3.867806 5.696719 4.737114 4.760298 2.427489 5.656282 5.053935 1.413662 6.681448 6.181120 6.915662 0.000000 4.746855 6.854623 1.361711 7.895292 6.797300 8.074326 6.363075 6.054464 3.724937 4.968049 4.270370 4.222142 2.335302 4.582778 5.036315 2.773078 5.560299 5.940358 6.174494 2.426896 0.000000 4.970850 7.556293 2.442280 8.641638 7.382984 8.826738 6.873534 6.970262 4.322289 5.840855 5.023713 5.019183 2.774581 5.625889 5.532469 2.438583 6.591741 6.513225 6.993726 1.413126 1.414474 0.000000 8.462540 3.364135 8.261588 1.103961 2.232717 2.223844 3.271622 4.213765 8.012138 5.490607 9.078620 6.622138 8.348919 8.984288 10.377545 9.048974 10.201513 11.446555 11.371343 9.640065 8.875744 9.563000 0.000000 7.793598 3.007092 7.124625 1.104951 2.215072 2.216935 3.213504 3.187305 7.074738 4.498274 7.962470 5.651709 7.410397 7.665066 9.330906 8.314621 8.809596 10.290743 10.062369 8.908357 7.780461 8.664894 1.779495 0.000000 6.673777 3.056608 5.646096 2.217196 1.104295 3.248301 2.222802 3.296177 5.997652 3.969394 7.154944 4.807243 5.918609 7.146953 8.471721 6.583518 8.450009 9.595880 9.590978 6.961419 6.057387 6.719025 2.955811 2.357804 0.000000 7.357737 3.345176 6.971930 2.226719 1.104075 3.221923 2.220817 4.246874 7.004361 5.002131 8.310847 5.847344 6.988724 8.490003 9.538736 7.414049 9.839491 10.756825 10.896213 7.809320 7.365039 7.790313 2.397114 2.981408 1.778592 0.000000 7.168181 2.115471 7.976879 2.204949 2.980051 1.106439 2.718214 3.386560 7.019839 4.560939 8.055766 5.661189 7.718896 8.134973 9.210625 8.390946 9.336770 10.286561 10.347328 9.274250 8.860293 9.499863 2.406411 3.075171 3.952793 3.421496 0.000000 7.130278 2.151895 7.560329 2.251293 3.412379 1.103793 3.316756 2.602435 6.688821 4.018195 7.455872 5.231754 7.498112 7.242817 8.694723 8.428972 8.315597 9.605550 9.439837 9.351177 8.535269 9.406559 2.819789 2.456001 4.016592 4.228718 1.785964 0.000000 4.513472 2.143515 4.648709 3.397186 2.251902 3.306869 1.102151 2.623243 4.217830 2.600802 5.598799 3.164806 4.366244 5.997907 6.752005 4.862664 7.396349 8.019658 8.303987 5.571460 5.344273 5.797763 4.258922 3.938928 2.446419 2.848331 3.768401 4.167904 0.000000 5.635290 2.115629 6.403763 3.029688 2.208585 2.737973 1.105970 3.401596 5.655136 3.847224 7.020287 4.574074 5.987138 7.454198 8.090918 6.333607 8.822013 9.365720 9.694967 7.074336 7.097379 7.439774 3.537164 3.966920 3.063946 2.386776 2.658088 3.785472 1.784903 0.000000 5.544711 2.193377 4.907303 2.880309 2.936346 2.761109 2.795868 1.119907 4.648182 2.105977 5.399464 3.221215 5.149773 5.084203 6.781387 6.246818 6.266691 7.706832 7.489962 7.020577 5.821307 6.838557 3.971977 2.589001 2.732380 4.037560 3.820112 2.868190 2.898292 3.849229 0.000000 5.319015 2.109566 5.708457 3.634124 4.052483 2.682087 3.424269 1.106915 4.667849 2.112111 5.208514 3.243109 5.645773 4.908783 6.464966 6.757251 5.967327 7.300214 7.088854 7.790762 6.853926 7.840671 4.611223 3.558878 4.232571 5.106056 3.546108 2.353712 3.675081 4.201555 1.786426 0.000000 4.129145 5.435840 3.206495 6.994294 6.701909 6.531969 5.999048 4.069367 2.783377 3.073634 2.172326 2.595917 3.507803 1.094296 3.435354 4.894505 2.181507 3.919147 3.444962 5.808238 4.431279 5.622962 8.094321 6.691763 6.279221 7.707831 7.426008 6.432643 5.407251 6.882513 4.140400 4.137248 0.000000 2.463855 7.425104 4.293622 9.599750 8.890574 8.866636 7.644660 6.699019 2.730408 5.262749 2.171055 4.085636 3.334255 3.433478 1.094847 3.582237 3.917899 2.184645 3.446602 4.726939 5.235730 5.461594 10.636423 9.736546 8.717154 9.631899 9.381001 9.066204 6.794973 8.047138 7.261048 6.953201 4.332033 0.000000 2.275490 6.525020 3.412476 8.380451 7.237723 7.998034 6.081950 6.243481 2.786452 4.901911 3.823043 3.857030 2.169253 5.088311 3.948252 1.091370 6.172025 5.273145 6.254872 2.198840 3.863145 3.444310 9.303472 8.716037 7.050333 7.681092 8.403191 8.580924 5.052141 6.308707 6.678203 6.967996 5.416962 3.329035 0.000000 0.991153 5.013962 4.426423 7.366041 6.747282 6.451472 5.317989 4.653552 2.018522 3.386421 2.739109 2.525783 3.274169 3.881086 3.067978 3.678456 4.944815 4.336565 5.135499 5.090522 5.596123 5.920040 8.324322 7.704064 6.850586 7.453963 6.803195 6.737851 4.651838 5.558352 5.483603 4.944971 4.230218 2.794739 3.218132 0.000000 5.871911 7.740250 5.106473 9.259465 9.129595 8.719377 8.454760 6.338704 4.758596 5.474400 3.441018 4.963204 5.438870 2.175254 3.919024 6.679438 1.095927 3.438812 2.179515 7.503446 6.108527 7.257718 10.338611 8.841175 8.687970 10.163334 9.608791 8.420073 7.904717 9.320180 6.396239 6.121438 2.510139 5.013800 7.147963 5.879952 0.000000 4.849757 9.257336 5.853432 11.368489 10.848989 10.594055 9.701671 8.287546 4.731987 6.953672 3.443613 5.888869 5.330254 3.920962 2.176000 5.785763 3.438986 1.096056 2.179957 6.698880 6.716045 7.132053 12.442004 11.334269 10.594920 11.699887 11.200556 10.582419 8.920113 10.219621 8.757375 8.300927 5.015185 2.515894 5.727643 4.952480 4.346673 0.000000 6.147672 9.387652 6.176531 11.228098 10.950451 10.534159 10.035185 8.146332 5.481198 7.037623 3.932349 6.220612 6.141467 3.444966 3.444031 7.032905 2.181887 2.181767 1.095996 7.871695 7.080694 7.898799 12.317378 10.962370 10.585666 11.925539 11.298241 10.312636 9.369842 10.750191 8.414984 7.967440 4.351769 4.354297 7.274055 6.161839 2.513612 2.513615 0.000000 4.738406 8.113037 3.926469 9.473676 8.113294 9.478343 7.329850 7.825904 4.762874 6.613252 5.645426 5.688124 3.427202 6.655637 5.794073 2.180934 7.642881 6.907036 7.759198 1.095405 3.429299 2.184236 10.331059 9.730780 7.690904 8.368685 9.945580 10.169267 6.241585 7.602399 7.957076 8.708425 6.863237 5.305257 2.546831 5.712222 8.502956 7.299363 8.688178 0.000000 5.708855 7.283265 2.087751 8.055164 7.030891 8.380780 6.816506 6.386305 4.551057 5.455722 4.928395 4.863615 3.308732 4.953089 5.762603 3.868658 5.808161 6.512727 6.537420 3.432266 1.096280 2.190064 9.018625 7.804259 6.167828 7.612659 9.242384 8.786151 5.874062 7.640511 5.971802 7.154111 4.665680 6.099124 4.957971 6.502693 6.178626 7.323510 7.361764 4.355113 0.000000 6.042364 8.435833 3.420881 9.326491 8.019011 9.644511 7.653428 7.883051 5.415249 6.830737 6.068363 6.070150 3.868513 6.602045 6.527049 3.442673 7.493902 7.428967 7.876632 2.193088 2.181995 1.094650 10.199329 9.323977 7.291638 8.336498 10.318314 10.256366 6.600128 8.204441 7.662254 8.783172 6.572951 6.445210 4.372645 6.999357 8.102478 7.997111 8.724743 2.541318 2.530059 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H20N2O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.144973"
                                 y3="0.0313"
                                 z3="2.202096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.793294"
                                 y3="-0.950287"
                                 z3="0.645414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.266332"
                                 y3="1.476252"
                                 z3="-1.170911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-5.701956"
                                 y3="-0.38021"
                                 z3="-0.793052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.934617"
                                 y3="0.940015"
                                 z3="-0.446241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.152392"
                                 y3="-1.423612"
                                 z3="0.241466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.961129"
                                 y3="0.533091"
                                 z3="0.717522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.748943"
                                 y3="-1.377762"
                                 z3="-0.3403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.085334"
                                 y3="-0.089712"
                                 z3="0.722119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.396945"
                                 y3="-0.930746"
                                 z3="0.033819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.200993"
                                 y3="-1.041992"
                                 z3="0.222341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.260912"
                                 y3="-0.549174"
                                 z3="0.322182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.34848"
                                 y3="1.339061"
                                 z3="0.184064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.05432"
                                 y3="-1.78465"
                                 z3="-0.972572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.411165"
                                 y3="-1.126111"
                                 z3="0.953403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.668061"
                                 y3="2.40939"
                                 z3="1.050181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.105051"
                                 y3="-2.612314"
                                 z3="-1.427232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.460331"
                                 y3="-1.955001"
                                 z3="0.497878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.310595"
                                 y3="-2.701938"
                                 z3="-0.693665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.919116"
                                 y3="3.679557"
                                 z3="0.482653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.507827"
                                 y3="2.706534"
                                 z3="-1.702271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.839792"
                                 y3="3.836896"
                                 z3="-0.919444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.796434"
                                 y3="-0.264485"
                                 z3="-0.706707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.485452"
                                 y3="-0.701375"
                                 z3="-1.827893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.375495"
                                 y3="1.316147"
                                 z3="-1.321098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.621688"
                                 y3="1.742707"
                                 z3="-0.125924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.79248"
                                 y3="-1.429818"
                                 z3="1.143938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.110318"
                                 y3="-2.454911"
                                 z3="-0.149702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.98002"
                                 y3="1.032822"
                                 z3="0.668209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.417626"
                                 y3="0.777385"
                                 z3="1.694815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.955064"
                                 y3="-1.017254"
                                 z3="-1.380368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.767857"
                                 y3="-2.483883"
                                 z3="-0.377735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.124485"
                                 y3="-1.705297"
                                 z3="-1.544055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.518039"
                                 y3="-0.54515"
                                 z3="1.875223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.705027"
                                 y3="2.235512"
                                 z3="2.126976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.829311"
                                 y3="-0.827341"
                                 z3="2.583512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.983349"
                                 y3="-3.185223"
                                 z3="-2.353526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.39237"
                                 y3="-2.018265"
                                 z3="1.071148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.124569"
                                 y3="-3.345378"
                                 z3="-1.046709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.169112"
                                 y3="4.530657"
                                 z3="1.125337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.432511"
                                 y3="2.779399"
                                 z3="-2.793531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.027582"
                                 y3="4.803664"
                                 z3="-1.397307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a36" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 20 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.2160999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H20N2O/c22-19(17-9-2-1-3-10-17,18-11-4-5-13-20-18)12-8-16-21-14-6-7-15-21/h1-5,9-11,13,22H,6-7,14-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,20,22,4,5,10,14,15,16,12,21,6,7,8,11,13,9,3,2,1/E:(2,3)(6,7)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.3,10.3,11.3,12.2,13.3,17.3,18.3,20.2/rA:42ONN2CCCCCCC2C3C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s2;s1;s8;s9;s9s10;s3s9;s11;s11;s13;s14;s15;s17s18;s16;s3;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s14;s15;s16;s1;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3819526 0.1591481 0.1292420</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 14878 NPrTT= 75988 LenC2= 12728 LenP2D= 39833.</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= 260 RedAO= T EigKep= 8.58D-04 NBF= 260</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</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= 252 252 252 252 252 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">-919.094632597455</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.208039352755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113406755300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.368055669677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.160016316921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.370209998240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002154328563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.401894599673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031684601433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.406185322354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004290722682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.406416496173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000231173819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.406438354946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021858773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.406444164131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005809185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.406496979246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052815114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.406502522103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005542857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.406500564875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001957228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.406502969419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002404543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.406503024399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.406503025545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.406503025745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.406503025804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-919.406503026</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.146399631825e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.437788424940e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.954277381104e+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=      224986 IEndB=      224986 NGot=   402653184 MDV=   402512699</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402512699 LenY=   402444658</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= 402652500 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= 740000000 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= 1.42D-14 1.00D-09 XBig12= 3.25D+02 7.40D+00.</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= 1.42D-14 1.00D-09 XBig12= 1.17D+02 1.77D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 5.31D-01 6.80D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 1.39D-04 9.34D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">80 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 3.01D-08 1.77D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 4.54D-12 1.56D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 1.65D-15 2.97D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 594 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 213.88 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">241.150 -3.598 216.860 11.897 13.093 183.627</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">378.143 9.639 367.728 43.366 48.702 383.629</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">PT5262.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Nov  5 05:01:08 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-18.76905 -13.99715 -13.98869 -9.99170 -9.94784 -9.94338 -9.93622 -9.92337 -9.91622 -9.91517 -9.91251 -9.91098 -9.90917 -9.90840 -9.90303 -9.90142 -9.90108 -9.90035 -9.89870 -9.89768 -9.89249 -9.89006 -0.94048 -0.86700 -0.84627 -0.77339 -0.73243 -0.72535 -0.71093 -0.68377 -0.67246 -0.66734 -0.64687 -0.63948 -0.60972 -0.57231 -0.55620 -0.54136 -0.52828 -0.51869 -0.51644 -0.48306 -0.46627 -0.46478 -0.44254 -0.43105 -0.42659 -0.41929 -0.41622 -0.41294 -0.39371 -0.38695 -0.38387 -0.38002 -0.37419 -0.36650 -0.35817 -0.35660 -0.35051 -0.32942 -0.32237 -0.31730 -0.31382 -0.31235 -0.30079 -0.29975 -0.29532 -0.29103 -0.27578 -0.26108 -0.24640 -0.23631 -0.23202 -0.22483 -0.21949 -0.21243 -0.20166 -0.16514</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="182">-0.06148 -0.05047 -0.03416 -0.02903 -0.00837 0.01738 0.06457 0.07101 0.08275 0.09516 0.09764 0.10073 0.10494 0.10836 0.11680 0.11715 0.12501 0.12977 0.13156 0.13338 0.13428 0.13773 0.14273 0.15223 0.15668 0.16029 0.16125 0.16917 0.17126 0.17929 0.18519 0.19808 0.20690 0.21160 0.21878 0.21926 0.22445 0.22722 0.23202 0.24293 0.25080 0.25537 0.26001 0.26610 0.26709 0.26804 0.27460 0.27644 0.28317 0.28731 0.29107 0.29369 0.30342 0.30677 0.30887 0.31957 0.32405 0.32549 0.33979 0.34200 0.34420 0.35030 0.35485 0.35908 0.36332 0.36920 0.37262 0.37511 0.37884 0.38668 0.39285 0.39911 0.40370 0.40546 0.41057 0.41354 0.42290 0.42553 0.42908 0.43012 0.43881 0.44894 0.45041 0.46823 0.47146 0.48005 0.49318 0.49817 0.49981 0.51272 0.53169 0.54549 0.55968 0.57153 0.57603 0.58734 0.59415 0.60905 0.61403 0.62197 0.62422 0.63228 0.64675 0.66465 0.67078 0.67587 0.69773 0.71096 0.72229 0.73195 0.77403 0.77716 0.79320 0.83388 0.84068 0.84892 0.86706 0.88573 0.89268 0.90144 0.90968 0.92049 0.92504 0.92888 0.93403 0.94985 0.96385 0.97431 0.98058 0.98659 1.01092 1.02440 1.03137 1.05275 1.05826 1.07217 1.08552 1.08990 1.10721 1.13901 1.15267 1.16027 1.17550 1.17988 1.19563 1.21688 1.22970 1.25404 1.27312 1.29250 1.32211 1.35447 1.37733 1.41580 1.44726 1.49665 1.50136 1.50747 1.53738 1.79365 22.29953 22.38690 22.44683 22.49978 22.50138 22.55491 22.56624 22.59159 22.59678 22.61689 22.63195 22.63790 22.67160 22.67819 22.69365 22.71566 22.74243 22.79034 22.88316 31.53550 31.55772 41.56522</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">O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.473929 -0.067114 -0.013225 -0.464080 -0.446416 -0.430287 -0.430375 -0.414130 -0.016465 -0.075641 0.375535 0.020096 0.108671 -0.361967 -0.401880 -0.307688 -0.233104 -0.222874 -0.242076 -0.182522 -0.374457 -0.177213 0.221602 0.229507 0.230785 0.220272 0.224202 0.223796 0.247500 0.223638 0.223957 0.244701 0.249586 0.264421 0.291428 0.357420 0.223357 0.223376 0.225882 0.236815 0.239349 0.229548</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O N N C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.116509 -0.067114 -0.013225 -0.012971 0.004641 0.017712 0.040763 0.054528 -0.016465 -0.075641 0.375535 0.020096 0.108671 -0.112382 -0.137460 -0.016260 -0.009747 0.000502 -0.016194 0.054292 -0.135108 0.052336</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">-4.12262521e-01 3.47952011e-01 -2.90519973e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.41150250e+02 -3.59797070e+00 2.16860348e+02 1.18973585e+01 1.30927127e+01 1.83626894e+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">-10.0257 -6.8665 -1.6811 -0.0006 -0.0004 0.0000 4.1288 15.5940 25.1206</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">-9.1908 15.2325 25.0933 31.8496 39.0954 56.2153 61.7958 78.5080 104.8906 143.6822 170.0851 219.2105 234.2642 253.1817 275.7148 284.5123 301.6296 343.4120 345.6624 385.9243 402.1118 404.1088 404.8903 432.1587 470.3661 513.1365 536.0441 590.2803 610.7765 614.7780 636.5445 637.8305 648.2415 694.9690 704.1151 753.7708 756.1548 761.8760 788.0989 828.8003 831.4058 854.2175 873.7546 875.9089 897.0671 905.6294 915.4967 931.2311 935.7362 953.9416 964.3167 968.7426 973.3237 979.8356 990.1356 995.8768 1008.7423 1011.1815 1027.1399 1039.5565 1042.3893 1065.2275 1080.9654 1087.5817 1105.0665 1146.1598 1158.0204 1170.8601 1171.8787 1174.1352 1186.2696 1187.1996 1205.2471 1219.1970 1237.0943 1244.5103 1281.3905 1282.5382 1297.7231 1302.1451 1307.3117 1315.4917 1316.1419 1331.7417 1352.4450 1382.0178 1412.7806 1434.1008 1446.0462 1456.7165 1463.8402 1472.0325 1476.3804 1476.6179 1491.5445 1566.4177 1575.4737 1592.9855 1608.4669 2279.5262 2851.4760 2994.4794 3001.0651 3003.1623 3007.5180 3019.4401 3055.0027 3069.8833 3080.5200 3092.6345 3122.4178 3126.6675 3133.6168 3141.0139 3149.2389 3159.4318 3166.0720 3168.0572 3193.5398 3567.6638</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">3.5288 4.0010 4.3635 4.2859 4.3530 4.8980 4.0153 1.8245 3.9946 3.6192 3.8065 4.5632 5.0371 3.8267 3.1039 2.1919 1.7195 3.1443 4.9571 3.7154 3.3970 3.0474 3.0815 6.7168 3.7814 5.4114 3.8648 6.0824 7.2830 6.3927 2.6899 2.6111 5.3577 5.2912 1.8248 2.0277 2.1388 1.6836 2.2926 2.2122 1.6358 1.2566 3.3387 3.2950 3.0666 2.5395 1.5163 1.6572 1.7128 5.2609 1.4886 4.4515 2.0859 1.4186 5.5826 1.3376 1.4067 2.6802 2.2280 2.3228 2.1169 2.2322 1.6110 1.6483 2.5584 3.3589 1.2124 1.0647 1.2585 1.7733 1.1438 1.1828 3.6568 1.1567 1.2280 1.3666 1.3167 1.7414 1.2438 2.1678 1.4572 1.3422 1.3166 2.9826 1.4236 9.2611 1.9881 2.2229 2.1602 1.0810 1.0834 1.0800 1.2170 1.8043 1.0928 6.1153 5.8436 6.3767 6.0627 11.8840 1.0698 1.0627 1.0653 1.0612 1.0846 1.0646 1.1011 1.1020 1.1025 1.1046 1.0846 1.0881 1.0889 1.0906 1.0932 1.0953 1.0989 1.0997 1.0955 1.0660</array>
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                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">0.3289 0.1528 0.9015 3.3165 0.3757 0.4694 0.9044 0.2555 0.0714 2.7227 0.8512 1.7372 0.0285 4.4739 6.9817 65.2125 87.3340 18.4908 33.7486 2.0159 2.6817 5.6501 17.2177 2.0290 2.3305 2.6259 8.2160 16.3925 2.7311 0.0623 3.2096 18.1331 22.9491 2.1772 66.6981 32.0130 14.6737 42.2850 45.8324 10.3089 0.8600 0.4624 11.1181 26.2996 22.2751 3.1387 3.6409 6.3351 12.0234 44.3208 0.5017 8.5892 10.1391 3.0473 0.3700 0.0519 0.9293 20.7011 9.2011 9.7276 18.4585 12.4691 3.7500 5.4869 2.0867 11.7011 1.8023 0.8396 4.6569 22.5880 12.4191 1.0737 43.6744 3.8004 14.4611 2.4597 6.1430 1.8636 1.5922 26.9962 7.0147 1.9167 17.4030 24.3411 39.1477 0.4684 21.1967 18.9295 48.3289 5.5877 4.3599 9.0910 14.2172 11.0433 11.3725 5.9646 47.4569 1.0240 3.5837 7.7604 53.8782 42.4350 36.6346 48.5371 12.1123 44.8658 17.2893 6.6987 28.6680 81.1736 0.1727 10.0111 13.1800 17.6879 27.1711 22.8577 31.9363 13.5914 3.7285 14.0867</array>
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                  <bond atomRefs2="a18 a19" order="S"/>
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                  <bond atomRefs2="a20 a22" order="S"/>
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                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H20N2O/c22-19(17-9-2-1-3-10-17,18-11-4-5-13-20-18)12-8-16-21-14-6-7-15-21/h1-5,9-11,13,22H,6-7,14-16H2">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
