<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000230610</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="2.39121"
                        y3="-2.33186"
                        z3="0.02083"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.22189"
                        y3="-1.09014"
                        z3="-0.39967"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.10904"
                        y3="2.04858"
                        z3="-0.13399"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.68352"
                        y3="0.49866"
                        z3="-0.6228"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.43529"
                        y3="-0.31168"
                        z3="0.2965"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.24882"
                        y3="0.7874"
                        z3="-0.36461"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.46113"
                        y3="1.32222"
                        z3="0.06915"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.79069"
                        y3="-0.60418"
                        z3="-0.01094"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.03172"
                        y3="-0.02489"
                        z3="-0.17955"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.45224"
                        y3="2.33177"
                        z3="0.08849"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.70149"
                        y3="-0.29492"
                        z3="-0.39516"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.2777"
                        y3="1.00724"
                        z3="-1.75685"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.87847"
                        y3="-0.82174"
                        z3="1.51285"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.37559"
                        y3="-0.07763"
                        z3="-1.20653"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.63864"
                        y3="0.71239"
                        z3="-2.05175"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.81781"
                        y3="1.70924"
                        z3="0.29264"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.55399"
                        y3="-1.41735"
                        z3="0.88706"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.81045"
                        y3="3.69693"
                        z3="0.34141"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.63416"
                        y3="-1.59499"
                        z3="2.35797"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.02664"
                        y3="-1.13671"
                        z3="-0.21055"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.98922"
                        y3="-1.90158"
                        z3="2.03963"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.13626"
                        y3="3.02289"
                        z3="0.53083"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.12337"
                        y3="4.0267"
                        z3="0.55837"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.23224"
                        y3="-3.54199"
                        z3="0.00842"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.25982"
                        y3="-4.65444"
                        z3="0.3308"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.34736"
                        y3="-1.3126"
                        z3="-0.58508"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.71598"
                        y3="1.64535"
                        z3="-2.44059"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.84621"
                        y3="-0.57729"
                        z3="1.76468"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.41642"
                        y3="-0.31253"
                        z3="-1.42601"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.07784"
                        y3="1.12744"
                        z3="-2.95812"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.59844"
                        y3="0.94023"
                        z3="0.25782"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.59037"
                        y3="-1.63892"
                        z3="0.63619"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.01431"
                        y3="4.44393"
                        z3="0.3540"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.21356"
                        y3="-1.98228"
                        z3="3.28493"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.56284"
                        y3="-2.51981"
                        z3="2.7283"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.17116"
                        y3="3.32034"
                        z3="0.70054"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.41425"
                        y3="5.0591"
                        z3="0.75302"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.6831"
                        y3="-3.62164"
                        z3="-0.99562"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.02265"
                        y3="-3.40813"
                        z3="0.76705"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.76678"
                        y3="-5.62653"
                        z3="0.36569"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.77127"
                        y3="-4.49269"
                        z3="1.3021"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.4572"
                        y3="-4.71839"
                        z3="-0.41722"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
               </bondArray>
               <formula concise="C22H17NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.2408999999998</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/C22H17NO2/c1-2-25-22(24)19-14-21(23-20-13-6-5-11-18(19)20)17-12-7-9-15-8-3-4-10-16(15)17/h3-14H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,21,19,22,23,15,17,14,13,16,12,18,11,8,5,4,7,9,10,6,20,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.1/rA:42OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;;s5;s7;s3s7;s6s9;s4;s5;s8;s12s14;s7;s8;s10;s13;s1s2s9;s17s19;s16;s18s22;s1;s24;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s24;s25;s25;s25;/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-4353.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=000230610.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000230610</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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 21 22 22 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">20 24 20 6 10 5 6 12 8 13 11 9 10 16 14 17 11 20 18 26 15 27 19 28 15 29 30 22 31 21 32 23 33 21 34 35 23 36 37 25 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.3732 1.4737 1.211 1.3311 1.3906 1.4377 1.4861 1.3776 1.4203 1.4317 1.4406 1.4356 1.4274 1.4284 1.4314 1.4319 1.3744 1.4923 1.4339 1.0941 1.4234 1.091 1.3723 1.0903 1.3717 1.0894 1.0893 1.3725 1.0964 1.3718 1.0891 1.371 1.0918 1.4253 1.0891 1.0888 1.4263 1.0901 1.0901 1.5123 1.1035 1.1037 1.0969 1.0992 1.099</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">20 6 5 5 6 4 4 8 3 3 4 9 9 10 5 5 14 7 7 11 3 3 7 6 6 9 4 4 15 5 5 19 8 8 15 12 12 14 7 7 22 8 8 21 10 10 23 13 13 21 1 1 2 17 17 19 16 16 23 18 18 22 1 1 1 25 25 38 24 24 24 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">24 10 6 12 12 8 13 13 4 11 11 10 16 16 14 17 17 11 20 20 7 18 18 9 26 26 15 27 27 19 28 28 15 29 29 14 30 30 22 31 31 21 32 32 23 33 33 21 34 34 2 9 9 19 35 35 23 36 36 22 37 37 25 38 39 38 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">116.6902 118.7071 120.2153 120.5933 119.1892 118.4691 122.7307 118.7965 118.2779 122.5575 119.1558 117.0394 124.4337 118.5268 119.6708 119.3359 120.9923 120.0697 120.2178 119.712 122.4462 117.6065 119.9471 119.1775 119.2718 121.5502 120.4281 120.6501 118.9211 120.6497 118.9855 120.3612 120.4649 118.6459 120.8881 120.3524 118.6161 121.0315 120.4542 118.7674 120.7742 120.5248 118.5784 120.8965 119.7469 118.1181 122.135 120.4766 120.788 118.7349 121.0976 109.6591 129.2433 120.2072 120.9936 118.7986 120.8093 120.5608 118.6297 120.5129 120.7697 118.7172 103.6081 107.4634 107.6564 113.8018 113.7768 109.971 111.1924 111.4633 111.5498 107.9216 107.9159 106.5822</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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="106">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">24 24 20 20 20 10 10 6 6 6 6 12 12 5 5 12 12 5 5 6 6 4 4 13 13 4 4 8 8 3 3 4 4 10 10 16 16 9 9 16 16 9 9 10 10 5 5 17 17 5 5 14 14 7 7 20 20 7 7 11 11 3 3 7 7 4 4 27 27 5 5 28 28 8 8 29 29 7 7 31 31 8 8 32 32 10 10 33 33 13 13 34 34 16 16 36 36 1 1 1 38 38 38 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 24 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">20 20 24 24 24 6 6 10 10 5 5 5 5 6 6 6 6 12 12 12 12 8 8 8 8 13 13 13 13 11 11 11 11 9 9 9 9 10 10 10 10 16 16 16 16 14 14 14 14 17 17 17 17 11 11 11 11 20 20 20 20 18 18 18 18 15 15 15 15 19 19 19 19 15 15 15 15 22 22 22 22 21 21 21 21 23 23 23 23 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="106">2 9 25 38 39 4 11 7 18 8 13 8 13 3 11 3 11 15 27 15 27 14 17 14 17 19 28 19 28 9 26 9 26 11 20 11 20 3 18 3 18 22 31 22 31 15 29 15 29 21 32 21 32 6 26 6 26 1 2 1 2 23 33 23 33 14 30 14 30 21 34 21 34 12 30 12 30 23 36 23 36 19 35 19 35 22 37 22 37 17 35 17 35 18 37 18 37 40 41 42 40 41 42 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="106">-0.7819 179.3069 178.3287 -60.9108 57.5062 -179.032 -0.121 0.4588 -179.6803 -177.765 2.94 1.6925 -177.6026 -115.3162 65.7349 65.2187 -113.7301 -1.4465 178.2678 178.0165 -2.2692 -0.7838 179.5668 178.5395 -1.1099 -179.8038 0.8826 0.9033 -178.4103 -0.0285 179.7131 178.8733 -1.3852 0.4536 -179.7871 -179.4139 0.3454 -0.6198 179.5225 179.2558 -0.6019 -179.618 1.1308 0.5164 -178.7349 -0.3654 179.9956 179.278 -0.361 0.5597 -179.6335 -179.0849 0.7219 -0.1485 -179.8839 -179.909 0.3556 158.3972 -21.5045 -21.8426 158.2556 -179.6007 0.4164 0.2638 -179.7192 0.2628 -179.803 -179.4563 0.4778 -0.1246 -179.8593 179.1795 -0.5552 0.6482 -179.2843 -179.7209 0.3465 -0.0902 -179.9335 179.1459 -0.6974 0.2277 179.9429 -179.5746 0.1406 0.1723 -179.9492 -179.8455 0.033 -0.4515 179.8272 179.2886 -0.4328 -0.264 179.855 179.5822 -0.2988 -179.3107 -58.842 60.1686 64.3143 -175.2169 -56.2063 -62.7169 57.7519 176.7625</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">235</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= 17020 NPrTT= 88147 LenC2= 14500 LenP2D= 45419.</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= 284 RedAO= T EigKep= 4.09D-04 NBF= 284</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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 12 out of a maximum of 235</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">0.00346 0.00586 0.00632 0.00767 0.01631 0.01646 0.01655 0.01680 0.01713 0.01718 0.01738 0.01817 0.01903 0.01935 0.01942 0.01948 0.01964 0.01973 0.01992 0.02000 0.02060 0.02081 0.02094 0.02098 0.02098 0.02106 0.02132 0.02166 0.02177 0.02242 0.02266 0.02274 0.02443 0.03052 0.05567 0.05654 0.05699 0.05811 0.05875 0.11170 0.13473 0.15048 0.15690 0.15991 0.15995 0.15997 0.15998 0.15999 0.15999 0.16000 0.16002 0.16004 0.16018 0.16066 0.16085 0.16116 0.21853 0.21995 0.22076 0.22166 0.22484 0.22606 0.23454 0.23523 0.23710 0.24476 0.24585 0.24684 0.24897 0.24991 0.25113 0.25477 0.26856 0.29973 0.31156 0.31991 0.32336 0.33271 0.33317 0.33780 0.33846 0.34040 0.34156 0.34268 0.34490 0.34607 0.34743 0.34800 0.34814 0.34887 0.34900 0.34917 0.34932 0.34953 0.35085 0.35943 0.36686 0.37550 0.38755 0.38823 0.39104 0.39636 0.39738 0.40629 0.41122 0.41274 0.42495 0.43828 0.45349 0.46240 0.48128 0.48642 0.48749 0.49217 0.49668 0.49980 0.50814 0.52431 0.57224 0.88807</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.56026237D-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">0.00105325 0.00000148 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000080 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="225">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="225">2.64238 2.82491 2.37651 2.56141 2.61851 2.73924 2.82419 2.65490 2.74627 2.71612 2.71289 2.73748 2.75062 2.70958 2.70802 2.71175 2.64924 2.83539 2.70773 2.06151 2.69230 2.06795 2.64029 2.06718 2.63773 2.07227 2.06962 2.64261 2.06309 2.63636 2.07258 2.63636 2.06751 2.70181 2.07042 2.07003 2.70265 2.07056 2.07014 2.88149 2.08812 2.08840 2.08865 2.08514 2.08495 2.02294 2.07257 2.15062 2.08400 2.04831 2.07000 2.15658 2.05558 2.04195 2.12039 2.11842 2.02860 2.18786 2.06671 2.09055 2.08612 2.10629 2.07626 2.13130 2.07554 2.15666 2.03801 2.08850 2.11147 2.09243 2.07856 2.12175 2.06321 2.09812 2.11750 2.08624 2.07891 2.10278 2.07473 2.10560 2.09540 2.08547 2.10220 2.10222 2.07375 2.10719 2.11279 2.06885 2.10146 2.10350 2.04556 2.13411 2.10458 2.09095 2.08759 2.12377 1.94775 2.21167 2.08845 2.10232 2.09224 2.11249 2.08527 2.08543 2.09295 2.09909 2.09115 1.86241 1.88977 1.88840 1.96720 1.96696 1.88623 1.91373 1.93785 1.93748 1.89059 1.89067 1.89224 -0.01194 3.13231 -3.12444 -1.00249 1.03785 -3.09426 -0.02656 0.00477 -3.13113 -3.05295 0.13862 0.06412 -3.02749 -2.45333 0.76207 0.71232 -2.35547 -0.05071 3.10671 3.06779 -0.05797 -0.02990 3.13458 3.06462 -0.05408 3.13593 0.03003 0.04393 -3.06197 0.02604 -3.07439 3.09051 -0.00992 -0.01751 3.11076 3.13200 -0.02292 0.01729 -3.13015 -3.13164 0.00411 3.13145 -0.00272 -0.00207 -3.13623 -0.01946 3.13529 3.09898 -0.02945 0.02483 -3.13094 -3.09367 0.03375 -0.00256 3.09820 -3.13126 -0.03050 3.09638 -0.04239 -0.05853 3.08589 3.13256 -0.00327 -0.00358 -3.13941 0.00078 -3.12427 3.12623 0.00119 -0.00347 -3.13235 3.10258 -0.02630 0.03470 -3.12360 -3.12029 0.00460 -0.00056 -3.14149 3.13346 -0.00747 0.01655 3.13739 -3.11061 0.01023 0.00093 -3.13872 3.13646 -0.00319 -0.02769 3.13454 3.10121 -0.01975 0.00118 3.14084 -3.14108 -0.00142 -3.13736 -1.04884 1.05743 1.07372 -3.12095 -1.01468 -1.06706 1.02146 3.12773</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">0.000076 0.000011 0.005795 0.001053</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.419584e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 21 22 22 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">20 24 20 6 10 5 6 12 8 13 11 9 10 16 14 17 11 20 18 26 15 27 19 28 15 29 30 22 31 21 32 23 33 21 34 35 23 36 37 25 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.3983 1.4949 1.2576 1.3554 1.3857 1.4495 1.4945 1.4049 1.4533 1.4373 1.4356 1.4486 1.4556 1.4338 1.433 1.435 1.4019 1.5004 1.4329 1.0909 1.4247 1.0943 1.3972 1.0939 1.3958 1.0966 1.0952 1.3984 1.0917 1.3951 1.0968 1.3951 1.0941 1.4297 1.0956 1.0954 1.4302 1.0957 1.0955 1.5248 1.105 1.1051 1.1053 1.1034 1.1033</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">20 6 5 5 6 4 4 8 3 3 4 9 9 10 5 5 14 7 7 11 3 3 7 6 6 9 4 4 15 5 5 19 8 8 15 12 12 14 7 7 22 8 8 21 10 10 23 13 13 21 1 1 2 17 17 19 16 16 23 18 18 22 1 1 1 25 25 38 24 24 24 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">24 10 6 12 12 8 13 13 4 11 11 10 16 16 14 17 17 11 20 20 7 18 18 9 26 26 15 27 27 19 28 28 15 29 29 14 30 30 22 31 31 21 32 32 23 33 33 21 34 34 2 9 9 19 35 35 23 36 36 22 37 37 25 38 39 38 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">115.9059 118.7493 123.2217 119.4044 117.3598 118.6022 123.5627 117.776 116.9951 121.4892 121.3765 116.23 125.355 118.4136 119.7796 119.526 120.6813 118.9611 122.1148 118.9199 123.5677 116.7693 119.6623 120.9782 119.8876 119.0929 121.5671 118.2131 120.2135 121.3238 119.5326 119.1126 120.4805 118.8731 120.6421 120.0574 119.4884 120.4473 120.4486 118.8169 120.7331 121.0538 118.5366 120.4046 120.5217 117.2017 122.2757 120.5834 119.8024 119.6101 121.6828 111.5976 126.7193 119.6592 120.4539 119.8763 121.0366 119.4769 119.4865 119.9169 120.2689 119.814 106.7083 108.2757 108.1974 112.7125 112.6982 108.0731 109.6488 111.0306 111.0095 108.3227 108.3277 108.4174</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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="105">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">24 24 20 20 20 10 10 6 6 6 6 12 12 5 5 12 12 5 5 6 6 4 4 13 13 4 4 8 8 3 3 4 4 10 10 16 16 9 9 16 16 9 9 10 10 5 5 17 17 5 5 14 14 7 7 20 20 7 7 11 11 3 3 7 7 4 4 27 27 5 5 28 28 8 8 29 29 7 7 31 31 8 8 32 32 10 10 33 33 13 13 34 34 16 16 36 36 1 1 1 38 38 38 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">20 20 24 24 24 6 6 10 10 5 5 5 5 6 6 6 6 12 12 12 12 8 8 8 8 13 13 13 13 11 11 11 11 9 9 9 9 10 10 10 10 16 16 16 16 14 14 14 14 17 17 17 17 11 11 11 11 20 20 20 20 18 18 18 18 15 15 15 15 19 19 19 19 15 15 15 15 22 22 22 22 21 21 21 21 23 23 23 23 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">2 9 25 38 39 4 11 7 18 8 13 8 13 3 11 3 11 15 27 15 27 14 17 14 17 19 28 19 28 9 26 9 26 11 20 11 20 3 18 3 18 22 31 22 31 15 29 15 29 21 32 21 32 6 26 6 26 1 2 1 2 23 33 23 33 14 30 14 30 21 34 21 34 12 30 12 30 23 36 23 36 19 35 19 35 22 37 22 37 17 35 17 35 18 37 18 37 40 41 42 40 41 42 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">-0.684 179.4683 -179.0172 -57.4383 59.4642 -177.2879 -1.5217 0.2733 -179.4008 -174.9212 7.9426 3.6739 -173.4624 -140.5653 43.6634 40.8129 -134.9585 -2.9052 178.0017 175.7714 -3.3217 -1.713 179.5984 175.5901 -3.0986 179.6755 1.7205 2.5173 -175.4378 1.4922 -176.1496 177.0733 -0.5686 -1.0033 178.2333 179.4504 -1.313 0.9908 -179.3441 -179.4299 0.2352 179.4186 -0.1556 -0.1187 -179.6929 -1.1149 179.6391 177.5584 -1.6876 1.4225 -179.3895 -177.2541 1.934 -0.1468 177.5136 -179.4081 -1.7478 177.4098 -2.4285 -3.3533 176.8085 179.4826 -0.1873 -0.2049 -179.8748 0.0447 -179.0073 179.1199 0.0679 -0.199 -179.4702 177.7645 -1.5068 1.988 -178.9692 -178.7795 0.2634 -0.0319 -179.9941 179.5341 -0.4281 0.948 179.7589 -178.2249 0.586 0.0533 -179.8355 179.706 -0.1827 -1.5865 179.5957 177.6862 -1.1317 0.0673 179.9566 -179.9705 -0.0812 -179.7574 -60.094 60.5864 61.5194 -178.8172 -58.1368 -61.1383 58.5251</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.391207"
                                 y3="-2.331863"
                                 z3="0.020832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.221885"
                                 y3="-1.090135"
                                 z3="-0.399667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.109041"
                                 y3="2.048584"
                                 z3="-0.133989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.683522"
                                 y3="0.498655"
                                 z3="-0.622799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.435295"
                                 y3="-0.311679"
                                 z3="0.2965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.248824"
                                 y3="0.787396"
                                 z3="-0.364606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.461129"
                                 y3="1.322218"
                                 z3="0.069152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.790685"
                                 y3="-0.604177"
                                 z3="-0.010941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.031719"
                                 y3="-0.024886"
                                 z3="-0.179547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.452238"
                                 y3="2.331765"
                                 z3="0.088493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.701487"
                                 y3="-0.294924"
                                 z3="-0.395163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.277695"
                                 y3="1.007245"
                                 z3="-1.756854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.878473"
                                 y3="-0.821739"
                                 z3="1.512846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.375587"
                                 y3="-0.077626"
                                 z3="-1.206534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.638644"
                                 y3="0.712388"
                                 z3="-2.051749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.817812"
                                 y3="1.709243"
                                 z3="0.292643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.553988"
                                 y3="-1.417354"
                                 z3="0.887055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.810445"
                                 y3="3.696926"
                                 z3="0.341407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.63416"
                                 y3="-1.594988"
                                 z3="2.357965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.026642"
                                 y3="-1.136708"
                                 z3="-0.210553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.989218"
                                 y3="-1.901579"
                                 z3="2.039625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.13626"
                                 y3="3.022887"
                                 z3="0.530831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.123373"
                                 y3="4.026701"
                                 z3="0.558365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.232236"
                                 y3="-3.541991"
                                 z3="0.008422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.259821"
                                 y3="-4.65444"
                                 z3="0.330795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.347355"
                                 y3="-1.312597"
                                 z3="-0.58508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.715984"
                                 y3="1.645346"
                                 z3="-2.440589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.84621"
                                 y3="-0.577288"
                                 z3="1.76468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.416422"
                                 y3="-0.312534"
                                 z3="-1.426014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.077842"
                                 y3="1.127437"
                                 z3="-2.958118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.598445"
                                 y3="0.940225"
                                 z3="0.257816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.590366"
                                 y3="-1.638924"
                                 z3="0.636194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.014314"
                                 y3="4.443934"
                                 z3="0.354001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.213559"
                                 y3="-1.982276"
                                 z3="3.284925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.562838"
                                 y3="-2.519808"
                                 z3="2.728295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.171159"
                                 y3="3.320338"
                                 z3="0.700541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.414245"
                                 y3="5.059101"
                                 z3="0.753016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.683104"
                                 y3="-3.621641"
                                 z3="-0.995622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.022651"
                                 y3="-3.408129"
                                 z3="0.767054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.766779"
                                 y3="-5.626526"
                                 z3="0.365688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.771267"
                                 y3="-4.49269"
                                 z3="1.302097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.4572"
                                 y3="-4.718386"
                                 z3="-0.417215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                        </bondArray>
                        <formula concise="C22H17NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.2408999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H17NO2/c1-2-25-22(24)19-14-21(23-20-13-6-5-11-18(19)20)17-12-7-9-15-8-3-4-10-16(15)17/h3-14H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,21,19,22,23,15,17,14,13,16,12,18,11,8,5,4,7,9,10,6,20,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.1/rA:42OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;;s5;s7;s3s7;s6s9;s4;s5;s8;s12s14;s7;s8;s10;s13;s1s2s9;s17s19;s16;s18s22;s1;s24;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.251686 0.000000 4.941717 5.180505 0.000000 5.002950 6.119467 2.419607 0.000000 5.239490 6.738597 3.497114 1.437677 0.000000 4.104644 4.849081 1.331107 1.486066 2.534893 0.000000 3.655069 3.023161 2.470059 4.281960 5.166844 2.796073 0.000000 6.418855 8.036700 4.718066 2.455757 1.420267 3.821823 6.542369 0.000000 2.343401 2.445411 2.828081 3.778040 4.501454 2.427947 1.435595 5.853580 0.000000 4.757696 4.429294 1.390636 3.701246 4.705739 2.341791 1.427382 6.009816 2.441608 0.000000 2.679053 3.609097 2.431303 2.523857 3.212177 1.440639 2.434559 4.519167 1.374383 2.774355 0.000000 6.009031 6.963153 3.068320 1.377602 2.445539 2.470426 5.088218 2.816741 4.703641 4.367157 3.524964 0.000000 4.768307 6.398758 3.860185 2.518417 1.431681 2.961401 5.051034 2.454754 4.334602 4.802812 3.251803 3.767691 0.000000 7.237231 8.694408 5.077697 2.814260 2.465487 4.299684 7.094196 1.431366 6.489303 6.437842 5.146088 2.425067 3.766206 0.000000 7.065561 8.232034 4.416828 2.431066 2.830377 3.787210 6.486705 2.433384 6.016787 5.755006 4.753493 1.423406 4.261230 1.371713 0.000000 4.294138 2.911887 3.748620 5.706858 6.571567 4.221292 1.428400 7.958222 2.533830 2.454618 3.768454 6.469037 6.351569 8.518933 7.879634 0.000000 7.058499 8.875735 5.899076 3.767005 2.461734 4.996200 7.575360 1.431882 6.815287 7.125191 5.524848 4.248582 2.811539 2.491950 3.743023 8.956337 0.000000 6.065175 5.411117 2.416156 4.833884 5.839284 3.633787 2.477247 7.070806 3.764604 1.433856 4.207991 5.324469 5.949682 7.410152 6.657870 2.825382 8.182885 0.000000 5.591019 7.407075 5.197173 3.764573 2.436405 4.333356 6.301645 2.816198 5.538467 6.104797 4.516240 4.881641 1.372298 4.247424 5.077258 7.537336 2.425050 7.198984 0.000000 1.373212 1.211007 4.320225 5.002999 5.547119 3.801919 2.538574 6.841007 1.492307 3.820796 2.479723 5.926514 5.208595 7.543648 7.157877 2.996430 7.664819 5.014759 6.233136 0.000000 6.706004 8.604115 6.092956 4.262143 2.825056 5.196293 7.475467 2.434643 6.685685 7.165023 5.523789 5.079746 2.428744 3.743479 4.867758 8.777226 1.371808 8.237918 1.425314 7.407471 0.000000 5.654967 4.217832 4.196397 6.447672 7.372895 5.002818 2.431355 8.734161 3.771293 2.806650 4.864463 7.101770 7.205728 9.224053 8.512183 1.372517 9.765400 2.428914 8.396534 4.368425 9.620302 0.000000 6.423110 5.320391 3.671307 6.078527 7.056125 4.766202 2.827035 8.341063 4.260467 2.426166 5.044917 6.606731 7.031136 8.728962 7.970084 2.433817 9.417412 1.370986 8.245674 5.221244 9.376971 1.426303 0.000000 1.473735 2.675358 6.405401 6.394524 6.529840 5.567811 4.925325 7.612657 3.721102 6.138063 4.136546 7.360101 5.981840 8.447302 8.339846 5.291421 8.118581 7.384733 6.612547 2.423965 7.678941 6.647390 7.589426 0.000000 2.346850 4.133708 7.054956 6.558482 6.395691 6.032451 5.985768 7.289035 4.663180 7.036900 4.686235 7.549967 5.763013 8.206049 8.322935 6.551737 7.564135 8.363454 6.117247 3.640812 7.039093 7.905845 8.726954 1.512302 0.000000 2.362914 3.885338 3.399679 2.721492 3.085800 2.194085 3.440685 4.237319 2.158643 3.867278 1.094137 3.693996 3.097829 4.921132 4.705302 4.684654 5.118722 5.300409 4.198892 2.711049 5.103121 5.864936 6.125508 3.693911 3.957811 0.000000 6.224613 6.848833 2.968791 2.149492 3.440786 2.682973 4.883798 3.907420 4.684791 4.111576 3.713836 1.090956 4.662892 3.400737 2.172148 6.172320 5.339252 4.938034 5.862502 5.933413 6.149844 6.706394 6.171220 7.575685 7.948264 4.055824 0.000000 4.074360 5.534708 3.378262 2.749327 2.179746 2.598671 4.173899 3.438530 3.516766 4.068790 2.672081 4.118385 1.090295 4.640504 4.901641 5.398909 3.901737 5.229955 2.141137 4.383318 3.421672 6.269661 6.197540 5.339253 5.322276 2.736174 4.835380 0.000000 8.193297 9.723940 6.146133 3.903553 3.442989 5.388924 8.183138 2.174973 7.557197 7.514289 6.204174 3.420947 4.627448 1.089353 2.145345 9.607936 2.704572 8.451459 4.868693 8.569827 4.070949 10.305727 9.782373 9.342713 8.992399 5.910027 4.307656 5.580095 0.000000 7.917670 8.963747 5.133635 3.403212 3.919382 4.637166 7.208359 3.430277 6.809922 6.427599 5.606589 2.167489 5.350330 2.146829 1.089342 8.558463 4.635518 7.222262 6.144636 7.946645 5.844675 9.123430 8.522258 9.167396 9.187656 5.582781 2.472739 5.971127 2.492520 0.000000 3.954064 2.167128 4.640767 6.358740 7.144387 4.889456 2.179365 8.534337 2.776834 3.444368 4.139838 7.165521 6.828622 9.149513 8.557782 1.096353 9.472125 3.921649 7.946603 2.646429 9.219471 2.150729 3.434021 4.692439 6.064220 4.884409 6.902941 5.849594 10.232412 9.255011 0.000000 8.035194 9.882026 6.831847 4.627930 3.439687 5.951529 8.597469 2.174474 7.833692 8.103371 6.515938 4.868540 3.900572 2.703514 4.069757 9.992100 1.089084 9.128538 3.421342 8.673063 2.145293 10.786604 10.393970 9.047324 8.414989 6.070793 5.938338 4.990748 2.458103 4.781167 10.516989 0.000000 6.922302 6.440687 2.606790 4.878287 5.875284 3.934741 3.452466 6.978870 4.614124 2.173368 4.807898 5.206137 6.118697 7.206303 6.431336 3.916874 8.102150 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6.810726 7.752744 7.247938 11.393720 10.185216 2.487759 11.849424 4.319944 9.451498 11.531253 0.000000 7.497269 6.308254 4.557890 6.976945 7.954295 5.737126 3.916682 9.196052 5.350512 3.424825 6.110888 7.423959 7.948238 9.534531 8.746649 3.405343 10.269137 2.144089 9.134329 6.282257 10.242934 2.171829 1.090113 8.635180 9.791008 7.196864 6.940611 7.137494 10.563300 9.239148 4.314243 11.223199 2.509445 9.362891 11.179242 2.472407 0.000000 2.089427 2.655931 6.757795 6.776172 7.075326 5.941199 5.202760 8.119865 4.041002 6.449427 4.507509 7.585327 6.712898 8.806079 8.573634 5.485991 8.732299 7.671761 7.433821 2.687409 8.428278 6.832654 7.824660 1.103508 2.202678 4.077677 7.679794 6.115721 9.692100 9.307922 4.818670 9.622434 8.602175 7.468684 9.114667 7.299476 8.859193 0.000000 2.092082 2.602696 6.775245 7.053727 7.177360 6.093323 5.030070 8.337604 4.038093 6.325650 4.698183 8.096913 6.486053 9.247578 9.144384 5.143396 8.805471 7.453646 7.080368 2.665915 8.251011 6.436356 7.491926 1.103720 2.202540 4.441545 8.292075 5.719679 10.172923 10.003312 4.415772 9.775342 8.418765 6.874812 8.851339 6.826109 8.489072 1.807735 0.000000 3.333884 4.825137 8.137602 7.635452 7.437336 7.124997 6.961781 8.268384 5.675911 8.070889 5.768042 8.599931 6.780879 9.180172 9.330342 7.411040 8.460649 9.372402 7.027988 4.534098 7.894352 8.758715 9.661733 2.165543 1.096893 5.036621 8.991689 6.364407 9.920357 10.174111 6.818274 9.263693 10.221812 6.826878 8.304029 9.270358 10.712229 2.590826 2.580619 0.000000 2.587497 4.525363 6.900261 6.368227 6.015583 5.893893 5.984080 6.912302 4.714274 6.938862 4.652565 7.483352 5.180820 7.973069 8.222424 6.608428 7.045481 8.245864 5.377669 3.889305 6.359323 7.916561 8.658022 2.170681 1.099216 3.962569 7.990251 4.732393 8.750952 9.162278 6.212892 7.923449 9.018598 5.110051 6.785808 8.541928 9.707604 3.113416 2.555636 1.775807 0.000000 2.599951 4.561578 6.905768 6.092940 5.922835 5.764280 6.142746 6.680724 4.734501 7.068267 4.487606 6.966127 5.480484 7.495404 7.624476 6.884098 6.980853 8.456818 5.847774 3.915900 6.605599 8.246421 8.955693 2.171595 1.099003 3.585991 7.393255 5.216805 8.226536 8.441950 6.507147 7.762792 9.205380 5.887836 7.139246 8.925467 10.039856 2.547951 3.114612 1.775571 1.762274 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2863977 0.1567901 0.1157338</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-9.95075 -9.94531 -9.94049 -9.92991 -9.92209 -9.91642 -9.91444 -9.91331 -9.91133 -9.91046 -9.90725 -9.90552 -9.90478 -9.90449 -9.90430 -9.90422 -9.90390 -9.90366 -9.90284 -9.89588 -1.03655 -0.95213 -0.88104 -0.80538 -0.78573 -0.76182 -0.75418 -0.72026 -0.71172 -0.68652 -0.68079 -0.67630 -0.65696 -0.62221 -0.58771 -0.58439 -0.56408 -0.55717 -0.55569 -0.53717 -0.51486 -0.48566 -0.47678 -0.47240 -0.46251 -0.45229 -0.44840 -0.44410 -0.42276 -0.41316 -0.40806 -0.40212 -0.39442 -0.39351 -0.38747 -0.37986 -0.37655 -0.37410 -0.36770 -0.36248 -0.35714 -0.35272 -0.35202 -0.33056 -0.32617 -0.32047 -0.31640 -0.31440 -0.30753 -0.29755 -0.29547 -0.29057 -0.28216 -0.26510 -0.25808 -0.23905 -0.23642 -0.22543 -0.21786 -0.20531 -0.19707</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="198">-0.10462 -0.06935 -0.05425 -0.04320 -0.03978 -0.01091 0.00469 0.04575 0.05258 0.06054 0.08451 0.09993 0.10415 0.10675 0.11089 0.11990 0.12700 0.13110 0.13346 0.13687 0.13823 0.14279 0.14355 0.15048 0.15337 0.15716 0.16413 0.17086 0.17588 0.18390 0.19059 0.19653 0.19921 0.20468 0.21051 0.21241 0.21473 0.21813 0.22766 0.22909 0.23725 0.24134 0.24573 0.25640 0.25877 0.26120 0.26703 0.27006 0.27107 0.27753 0.27838 0.29119 0.29616 0.29839 0.30195 0.31104 0.31324 0.32318 0.32598 0.32822 0.33434 0.34026 0.34214 0.34677 0.35144 0.35522 0.35610 0.36418 0.36615 0.37011 0.37439 0.37829 0.37935 0.38411 0.39080 0.39203 0.39730 0.40157 0.40403 0.41463 0.41720 0.42164 0.42553 0.43163 0.43723 0.44270 0.44807 0.45130 0.45965 0.46100 0.47566 0.47748 0.48927 0.49664 0.50204 0.50925 0.52012 0.53115 0.54548 0.55758 0.56382 0.57494 0.57697 0.58575 0.59468 0.60170 0.61275 0.61574 0.62497 0.64347 0.65079 0.66120 0.66559 0.68556 0.69767 0.70802 0.71045 0.72151 0.73926 0.75620 0.75949 0.77613 0.78224 0.79906 0.81650 0.82027 0.83799 0.85261 0.85579 0.86755 0.88464 0.89703 0.91016 0.93281 0.94061 0.95862 0.96361 0.96690 0.97767 0.98068 0.99573 1.00206 1.01349 1.03648 1.04700 1.05233 1.06177 1.06382 1.08120 1.09425 1.11085 1.12662 1.14661 1.15542 1.17539 1.18124 1.19697 1.22403 1.23241 1.23965 1.25089 1.27176 1.27587 1.29515 1.33247 1.34988 1.42514 1.46318 1.47136 1.48139 1.52558 1.68540 1.75947 22.25775 22.38722 22.47791 22.48314 22.48911 22.55007 22.56903 22.57238 22.57640 22.61110 22.62236 22.62890 22.65090 22.68755 22.69060 22.70475 22.72422 22.73457 22.77056 22.78579 22.80095 22.81853 31.56722 41.51083 41.56057</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="284">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                             rows="284">1.13235 0.85930 0.94829 0.89142 1.20030 0.98912 1.24945 0.38979 0.14575 0.46167 1.13243 0.85922 0.97014 0.84978 1.07710 1.31482 1.02354 0.19339 0.43726 0.36922 1.15975 0.83023 0.88808 0.76061 1.03246 1.07160 0.82406 0.06222 0.09288 0.25473 1.17429 0.81370 0.75501 0.40487 0.89670 0.83540 0.89525 -0.11375 0.05984 -0.02887 1.17431 0.81370 0.75191 0.46693 0.91071 0.82380 0.89043 -0.12998 0.14293 0.01071 1.17434 0.81378 0.76333 0.44696 0.93283 0.88501 0.76921 -0.03632 0.07301 0.25038 1.17429 0.81371 0.75269 0.45317 0.93277 0.91115 0.78467 -0.15887 -0.13928 0.20353 1.17432 0.81376 0.75454 0.44018 0.91075 0.82249 0.88940 -0.26189 0.10198 -0.01180 1.17430 0.81375 0.75390 0.43810 0.92732 0.90938 0.79129 -0.08333 -0.10781 0.21019 1.17435 0.81376 0.76339 0.41184 0.86451 0.93964 0.78667 0.17482 0.00492 0.21023 1.17435 0.81379 0.75183 0.58007 0.92246 0.95338 0.75013 0.01287 0.20681 0.22060 1.17436 0.81395 0.75301 0.55560 0.91033 0.82125 0.89526 0.11342 0.21895 0.16578 1.17433 0.81392 0.75345 0.54061 0.93538 0.81691 0.88211 0.18055 0.17810 0.07036 1.17435 0.81395 0.75314 0.55373 0.92935 0.82045 0.87986 0.19247 0.20542 0.12886 1.17437 0.81410 0.75386 0.51630 0.90623 0.82036 0.90000 0.01381 0.18072 0.15916 1.17434 0.81395 0.75241 0.56246 0.92646 0.95261 0.75500 0.12128 0.08708 0.21526 1.17435 0.81395 0.75307 0.54514 0.92571 0.81224 0.89091 0.18603 0.19802 0.13814 1.17437 0.81397 0.75597 0.53712 0.94730 0.91832 0.75716 0.05091 0.15593 0.21798 1.17437 0.81409 0.75359 0.52728 0.90433 0.81597 0.90419 0.01630 0.18926 0.17550 1.17449 0.81370 0.79941 0.23106 0.88754 0.85844 0.75003 0.09208 0.08260 0.16013 1.17438 0.81411 0.75371 0.52821 0.90634 0.81973 0.89821 0.04048 0.21178 0.09993 1.17438 0.81406 0.75425 0.53884 0.93912 0.92542 0.75546 0.14290 -0.02003 0.23537 1.17439 0.81410 0.75657 0.53143 0.92509 0.93858 0.75605 -0.04082 0.12697 0.23643 1.17442 0.81420 0.75303 0.59328 0.87296 0.73487 0.97783 0.08572 0.01980 0.19570 1.17419 0.81434 0.72702 0.67605 0.90173 0.89662 0.93506 0.17324 0.15992 0.22248 0.50875 0.19883 0.51665 0.22681 0.51803 0.23077 0.51904 0.23896 0.51895 0.24892 0.50767 0.20219 0.51929 0.23955 0.51301 0.21860 0.51918 0.24901 0.51938 0.24857 0.51814 0.24708 0.51812 0.24560 0.51379 0.25570 0.51338 0.25799 0.51078 0.27499 0.50995 0.25630 0.51031 0.25742</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1340 -2.3223 0.3999</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3603</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-135.4587 -128.1893 -139.4435</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.0153 6.3059 -3.8743</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.0949 6.1745 -5.0797 4.0153 6.3059 -3.8743</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-139.3413 -7.1960 -39.9416 48.3884 -7.3908 -3.5241 -41.5418 -11.8950 2.1033 23.8297</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7299.6633 -3728.0070 -1002.8049 -151.1246 165.1036 -439.4712 220.8098 -16.5454 99.5332 -1729.0202 -1417.9736 -856.4101 12.8157 10.7627 -156.8271</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="2.318151"
                                 y3="-2.355391"
                                 z3="0.201309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.262974"
                                 y3="-1.090392"
                                 z3="0.238107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.169527"
                                 y3="2.151527"
                                 z3="-0.230127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.698505"
                                 y3="0.606223"
                                 z3="-0.409671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.44201"
                                 y3="-0.396809"
                                 z3="0.326738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.240144"
                                 y3="0.859748"
                                 z3="-0.203672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.538965"
                                 y3="1.395788"
                                 z3="0.059239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.829888"
                                 y3="-0.636463"
                                 z3="-0.031502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.069618"
                                 y3="0.025323"
                                 z3="0.054939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.521753"
                                 y3="2.424665"
                                 z3="-0.10004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.695907"
                                 y3="-0.221343"
                                 z3="-0.077166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.35441"
                                 y3="1.369579"
                                 z3="-1.3899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.90032"
                                 y3="-1.131617"
                                 z3="1.436911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.44144"
                                 y3="0.14012"
                                 z3="-1.069033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.720776"
                                 y3="1.141096"
                                 z3="-1.722505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.906575"
                                 y3="1.80398"
                                 z3="0.196876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.581994"
                                 y3="-1.630991"
                                 z3="0.67875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.906261"
                                 y3="3.804829"
                                 z3="-0.120533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.661895"
                                 y3="-2.084473"
                                 z3="2.11822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.008164"
                                 y3="-1.139602"
                                 z3="0.170504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.011118"
                                 y3="-2.351777"
                                 z3="1.72798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.246983"
                                 y3="3.160147"
                                 z3="0.17504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.246099"
                                 y3="4.169149"
                                 z3="0.015152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.163794"
                                 y3="-3.583894"
                                 z3="0.302914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.210641"
                                 y3="-4.774069"
                                 z3="0.295277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.34413"
                                 y3="-1.253008"
                                 z3="-0.121836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.782942"
                                 y3="2.144006"
                                 z3="-1.910678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.883047"
                                 y3="-0.919804"
                                 z3="1.778839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.487742"
                                 y3="-0.057241"
                                 z3="-1.331394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.193808"
                                 y3="1.745552"
                                 z3="-2.503738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.675513"
                                 y3="1.037518"
                                 z3="0.311632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.625069"
                                 y3="-1.805627"
                                 z3="0.388256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.108946"
                                 y3="4.544413"
                                 z3="-0.240187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.22678"
                                 y3="-2.623995"
                                 z3="2.96673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.595536"
                                 y3="-3.106015"
                                 z3="2.266046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.297093"
                                 y3="3.454231"
                                 z3="0.281489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.535134"
                                 y3="5.225713"
                                 z3="0.001595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.865074"
                                 y3="-3.593433"
                                 z3="-0.550964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.757006"
                                 y3="-3.518584"
                                 z3="1.233052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.788156"
                                 y3="-5.71322"
                                 z3="0.373244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.510201"
                                 y3="-4.725897"
                                 z3="1.146493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.623263"
                                 y3="-4.804461"
                                 z3="-0.638187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                        </bondArray>
                        <formula concise="C22H17NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.2408999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H17NO2/c1-2-25-22(24)19-14-21(23-20-13-6-5-11-18(19)20)17-12-7-9-15-8-3-4-10-16(15)17/h3-14H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,21,19,22,23,15,17,14,13,16,12,18,11,8,5,4,7,9,10,6,20,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.1/rA:42OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;;s5;s7;s3s7;s6s9;s4;s5;s8;s12s14;s7;s8;s10;s13;s1s2s9;s17s19;s16;s18s22;s1;s24;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.320326 0.000000 5.011490 5.242670 0.000000 5.027721 6.231962 2.430997 0.000000 5.148875 6.741345 3.691103 1.449541 0.000000 4.128681 4.927097 1.355442 1.494499 2.590074 0.000000 3.760357 3.030724 2.503819 4.335832 5.300479 2.842519 0.000000 6.388060 8.110065 4.879310 2.496012 1.453264 3.892885 6.685849 0.000000 2.398123 2.467627 2.865720 3.840841 4.539478 2.469442 1.448613 5.937138 0.000000 4.855306 4.470376 1.385655 3.711154 4.884083 2.358810 1.455568 6.165652 2.465971 0.000000 2.695067 3.684917 2.435361 2.555119 3.168667 1.435602 2.455725 4.545023 1.401919 2.771985 0.000000 6.183864 7.245111 2.885616 1.404910 2.464679 2.477334 5.103510 2.836633 4.844235 4.219193 3.682219 0.000000 4.562876 6.278935 4.224017 2.543753 1.437308 3.068098 5.290842 2.474802 4.359904 5.169133 3.140290 3.801715 0.000000 7.316654 8.887609 5.100053 2.859319 2.496836 4.349437 7.181627 1.433021 6.608356 6.458929 5.244691 2.443403 3.788715 0.000000 7.238448 8.518439 4.287497 2.469657 2.863528 3.807993 6.513359 2.455833 6.158971 5.635961 4.906167 1.424706 4.296649 1.395828 0.000000 4.452356 2.916523 3.777386 5.763631 6.720481 4.271685 1.433848 8.115466 2.560894 2.482093 3.805972 6.473523 6.623854 8.605830 7.893030 0.000000 6.954475 8.872422 6.140884 3.808451 2.495326 5.082727 7.762297 1.434994 6.883056 7.369572 5.514958 4.271401 2.831176 2.492255 3.767253 9.169898 0.000000 6.182358 5.444805 2.400347 4.827942 6.063108 3.645199 2.497220 7.255096 3.787102 1.432871 4.204390 5.069029 6.425277 7.390742 6.428479 2.846998 8.502027 0.000000 5.343109 7.244090 5.610293 3.815520 2.471026 4.463686 6.587911 2.842928 5.576342 6.538800 4.423325 4.932740 1.397181 4.274830 5.126080 7.871240 2.442233 7.782284 0.000000 1.398288 1.257593 4.364618 5.053438 5.502777 3.832612 2.580839 6.859513 1.500425 3.871254 2.500215 6.122749 5.069227 7.659683 7.352803 3.077744 7.623010 5.074080 6.069263 0.000000 6.510791 8.501260 6.449165 4.320590 2.871843 5.316523 7.728683 2.463924 6.739809 7.534502 5.472969 5.129751 2.455399 3.770678 4.918365 9.072181 1.395104 8.737058 1.429735 7.291463 0.000000 5.843136 4.251037 4.219848 6.497172 7.577439 5.056636 2.458393 8.927080 3.818699 2.836103 4.910012 7.016663 7.602690 9.282078 8.435783 1.398407 10.057811 2.445804 8.889015 4.474654 10.049337 0.000000 6.592827 5.361577 3.687310 6.109339 7.300660 4.811851 2.862431 8.553694 4.307781 2.455578 5.078230 6.416967 7.523639 8.746816 7.792683 2.462372 9.765297 1.395100 8.856358 5.316350 9.905729 1.430181 0.000000 1.494876 2.725793 6.491904 6.458081 6.448498 5.620443 5.024642 7.596761 3.779572 6.241911 4.188279 7.606122 5.739762 8.578467 8.592157 5.439867 7.997019 7.506925 6.283491 2.452818 7.418106 6.831672 7.758818 0.000000 2.422889 4.217205 7.239204 6.687743 6.388158 6.164024 6.183094 7.329022 4.807475 7.242417 4.812530 7.837342 5.609883 8.382170 8.616399 6.793865 7.494390 8.594361 5.856505 3.723032 6.828647 8.192248 9.007319 1.524820 0.000000 2.283951 3.938698 3.410729 2.777039 2.949046 2.193584 3.444737 4.220274 2.154690 3.861677 1.090906 3.970902 2.735321 5.073427 4.981700 4.705079 5.005048 5.293578 3.839970 2.682425 4.857705 5.898842 6.151421 3.682927 4.006959 0.000000 6.443914 7.185521 2.576130 2.150565 3.449079 2.635036 4.808252 3.930942 4.816086 3.778649 3.886044 1.094314 4.685065 3.433881 2.190078 6.076841 5.365673 4.424158 5.906320 6.169935 6.198119 6.460863 5.753371 7.885368 8.287021 4.389088 0.000000 3.846711 5.374429 3.817975 2.789857 2.193738 2.740525 4.475395 3.470085 3.547299 4.527551 2.534896 4.176971 1.093903 4.679313 4.955747 5.732546 3.924053 5.806032 2.153122 4.216228 3.440634 6.747991 6.786595 5.064845 5.160158 2.286822 4.879475 0.000000 8.280256 9.930115 6.172207 3.955764 3.484421 5.445172 8.274852 2.184879 7.683907 7.537181 6.311698 3.443400 4.656972 1.096600 2.170517 9.698089 2.708828 8.429297 4.898461 8.695264 4.099400 10.362711 9.795689 9.484583 9.173856 6.074834 4.348172 5.623235 0.000000 8.157244 9.331530 4.936883 3.451047 3.958547 4.659014 7.212587 3.452302 6.981154 6.237515 5.802261 2.182974 5.391373 2.167283 1.095194 8.538906 4.656175 6.865212 6.195026 8.206344 5.893125 8.967936 8.220148 9.508659 9.558081 5.937819 2.514510 6.033716 2.509725 0.000000 4.132936 2.168777 4.673160 6.429183 7.260624 4.945788 2.181030 8.675356 2.807333 3.469849 4.192035 7.240531 7.015196 9.264469 8.639798 1.091741 9.641429 3.938721 8.176071 2.745873 9.431380 2.169757 3.455175 4.862389 6.312718 4.918870 6.919148 6.073005 10.353249 9.332334 0.000000 7.964417 9.915014 7.044062 4.676709 3.481439 6.037550 8.775464 2.183074 7.916545 8.319306 6.533093 4.892952 3.927814 2.703812 4.094487 10.194024 1.096763 9.405159 3.442518 8.661623 2.167482 11.052682 10.702092 8.967364 8.379656 6.016387 5.970481 5.020475 2.456198 4.798230 10.686034 0.000000 7.018860 6.475159 2.570702 4.839405 6.111167 3.924045 3.471087 7.160804 4.629488 2.164112 4.786398 4.836967 6.639702 7.133833 6.091473 3.940523 8.447891 1.094081 7.982697 6.006972 8.811707 3.454835 2.184821 8.401591 9.398646 5.848849 4.112846 6.156473 8.116787 6.409093 5.032217 9.277117 0.000000 5.326923 7.205153 6.226379 4.702496 3.460671 5.112205 6.879280 3.938227 5.827217 6.996109 4.855939 5.911442 2.161971 5.369585 6.196521 8.055874 3.430444 8.242755 1.095618 6.117757 2.189171 9.119180 9.209290 6.088975 5.608046 4.245990 6.835199 2.474060 5.974611 7.272425 8.252144 4.343573 8.532142 0.000000 7.254354 9.308516 7.521865 5.415991 3.967164 6.387192 8.719939 3.458847 7.688859 8.579510 6.466169 6.198349 3.442369 4.656596 5.891663 10.033713 2.166884 9.784114 2.191887 8.128612 1.095415 11.037538 10.930955 8.018071 7.279449 5.791020 7.274506 4.335835 4.799232 6.815419 10.341226 2.505402 9.866679 2.516805 0.000000 6.529336 4.660996 5.315141 7.584672 8.644436 6.134144 3.448746 10.006674 4.714375 3.931764 5.899948 8.104617 8.612070 10.375272 9.523054 2.159636 11.118169 3.432533 9.868957 5.133694 11.065481 1.095695 2.188292 7.354361 8.788134 6.844897 7.526565 7.718055 11.456198 10.037642 2.495550 12.123165 4.359039 10.038128 12.034924 0.000000 7.680760 6.362300 4.564167 6.992840 8.212474 5.775510 3.957777 9.413276 5.403206 3.451073 6.143112 7.175846 8.486456 9.520254 8.503226 3.447370 10.647099 2.164960 9.814382 6.389324 10.832575 2.191660 1.095469 8.822577 10.091391 7.222989 6.437052 7.774722 10.540339 8.838821 4.351731 11.554158 2.531604 10.178880 11.859731 2.514158 0.000000 2.119347 2.654462 6.838462 6.972121 7.125172 6.066650 5.198388 8.259900 4.084871 6.473946 4.651784 8.001080 6.576621 9.121731 9.018503 5.449133 8.758786 7.665278 7.211299 2.697424 8.292750 6.803218 7.807771 1.104985 2.201630 4.249563 8.164993 5.926291 10.029401 9.862234 4.779811 9.702638 8.597520 7.101033 8.930568 7.239697 8.842596 0.000000 2.118446 2.672459 6.867391 7.033859 6.999621 6.100096 5.197357 8.213810 4.098110 6.488120 4.686022 8.253691 6.143656 9.268237 9.293286 5.424548 8.567916 7.673971 6.636451 2.710965 7.870841 6.779743 7.800356 1.105135 2.201569 4.314659 8.522851 5.346180 10.199149 10.241590 4.738222 9.574509 8.613627 6.293776 8.426283 7.203992 8.833371 1.788853 0.000000 3.394920 4.854266 8.311168 7.789637 7.457951 7.259982 7.120302 8.350796 5.792107 8.249421 5.894158 8.928645 6.641106 9.413225 9.681943 7.601991 8.430720 9.571563 6.776120 4.583393 7.704852 8.994671 9.899453 2.163350 1.105264 5.109977 9.372686 6.199216 10.167909 10.614053 7.009878 9.276414 10.412256 6.435765 8.055999 9.505017 10.970705 2.550963 2.548405 0.000000 2.676836 4.649712 7.140829 6.414744 5.918866 6.007169 6.302024 6.828447 4.906988 7.258409 4.738293 7.650054 4.963350 8.000544 8.367549 7.020233 6.849239 8.633394 5.032669 4.007238 6.038173 8.403772 9.133187 2.179487 1.103406 3.876769 8.208937 4.540247 8.769691 9.366939 6.628208 7.746933 9.382032 4.657927 6.415407 9.055566 10.219867 3.115969 2.552102 1.790500 0.000000 2.680590 4.640072 7.117979 6.353098 6.073296 5.978658 6.306187 6.890365 4.899640 7.249838 4.709533 7.382799 5.496494 7.836780 8.067474 7.041472 7.092986 8.629480 5.775698 4.000390 6.584880 8.424976 9.142544 2.179148 1.103309 3.809936 7.842363 5.216720 8.578055 8.956632 6.659362 7.911062 9.371465 5.707249 7.070555 9.085638 10.230784 2.549493 3.115745 1.790478 1.789982 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2794061 0.1580253 0.1087999</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= 276 276 276 276 277 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="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= 17020 NPrTT= 88147 LenC2= 14433 LenP2D= 45050.</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= 284 RedAO= T EigKep= 4.18D-04 NBF= 284</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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= 276 276 276 277 277 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">-1052.00682560805</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.12935140602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122525797975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.21424679068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084895384663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.50812636168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.706120429001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.30894252767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.800816165988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.37007646448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061133936810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.37261352871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002537064232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.37272460980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111081083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.37281871584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094106042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.37284152470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022808864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.37283990977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001614936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.37284204746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002137691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.37284202614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000021314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.37284207229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.37284207523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.37284207553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.37284207552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-1052.37284208</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">1.048202894974e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.420610981692e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.334710557028e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=830769115.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      264010 IEndB=      264010 NGot=   939524096 MDV=   120329402</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   120329402 LenY=   120248305</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  40470 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-5.27205957e-02 -9.13648950e-01 1.57333536e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016537774 -0.005918427 0.003317720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.068427796 0.009963912 -0.011317333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003135191 0.017211529 0.001953340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008901396 -0.002256177 0.011128119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012346884 0.001511653 0.000019604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001260256 -0.014460740 -0.002075881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006979288 -0.001717209 -0.001195205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016570539 -0.003864601 -0.003457072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019887839 0.000472272 0.001650567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011907524 0.009282070 -0.001161936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021089323 -0.000342570 -0.000252691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007256165 0.006554893 -0.011714650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011027133 0.009005682 -0.009007650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008718919 -0.009676157 0.010159347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006220691 0.010551145 -0.012333281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004885271 -0.020817331 -0.001460877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006080784 0.006242974 -0.013643946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018728078 -0.006199848 -0.003300501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006887498 -0.009266951 0.011692787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.054446560 -0.001286704 0.006883553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003912893 -0.007631249 0.014632606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005023636 0.016333123 0.003320470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017187385 0.008090781 0.003310884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002035104 0.000520231 -0.000018141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002569180 -0.008772100 0.001665946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001811503 0.001673882 0.000121166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003044403 0.000974490 -0.000371866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002686412 0.000503220 0.001288275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004666810 -0.001042297 -0.001054618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002594067 0.000951479 -0.003342159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001749653 0.002682224 -0.000190692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004897948 -0.000983802 -0.001041492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002032632 -0.000199203 -0.000270674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002548277 -0.000990830 0.003593048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003279512 -0.002560501 0.002388895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003807515 -0.000145405 0.000475609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000025657 0.003928887 0.000586933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003186614 -0.003025432 0.000722954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002450492 -0.002899069 -0.001194515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003173132 -0.004618539 -0.000063583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000844178 0.001654897 0.003460069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000725773 0.000565798 -0.003903128</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068427796</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010681443</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.38645851305</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.38694504124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000486528187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.38694635311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001311867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.38690882243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000037530675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.38690008206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008740373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.38691000048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009918424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.38691016744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000166958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.38691027309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.38691028632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.38691028673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.38691028680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.38691028686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</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">-1052.38691029</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.047104102167e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.375766351496e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.312970307458e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=830769115.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      264010 IEndB=      264010 NGot=   939524096 MDV=   120329402</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   120329402 LenY=   120248305</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  40470 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <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="284">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284</array>
                     <array dataType="xsd:string" dictRef="x:label" size="284">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="284">-18.810960 -18.767843 -14.004245 -10.039037 -9.962641 -9.955544 -9.948583 -9.946512 -9.934365 -9.924464 -9.923983 -9.920397 -9.920371 -9.915511 -9.914540 -9.910377 -9.910206 -9.910062 -9.910020 -9.909646 -9.908904 -9.908107 -9.907531 -9.906574 -9.900581 -1.013927 -0.935241 -0.875706 -0.799173 -0.778777 -0.756315 -0.748805 -0.718018 -0.707746 -0.684458 -0.677464 -0.673463 -0.653411 -0.621143 -0.585599 -0.582849 -0.563688 -0.555345 -0.552768 -0.535110 -0.513249 -0.484711 -0.473774 -0.469416 -0.460271 -0.451247 -0.441786 -0.441223 -0.422790 -0.409951 -0.403774 -0.399515 -0.394141 -0.391067 -0.385988 -0.377366 -0.374170 -0.372088 -0.365651 -0.360037 -0.355225 -0.354064 -0.349647 -0.332416 -0.326112 -0.321490 -0.317023 -0.314053 -0.307195 -0.298552 -0.295206 -0.289285 -0.278496 -0.263701 -0.260906 -0.236581 -0.235681 -0.225404 -0.215955 -0.208884 -0.193675 -0.114018 -0.078542 -0.054531 -0.047517 -0.044011 -0.016810 0.006831 0.042119 0.047370 0.049704 0.081596 0.099699 0.102762 0.104832 0.109249 0.121677 0.122437 0.125032 0.128347 0.133028 0.136658 0.140424 0.144394 0.147691 0.153850 0.157797 0.161304 0.166443 0.173968 0.181378 0.184116 0.191451 0.195681 0.200012 0.202184 0.204206 0.214129 0.216755 0.220917 0.226684 0.234178 0.237503 0.244027 0.252125 0.254887 0.255983 0.265113 0.266678 0.269620 0.274245 0.277945 0.288264 0.292394 0.295872 0.301069 0.305061 0.311618 0.319172 0.324197 0.326400 0.329803 0.337398 0.338715 0.339608 0.348856 0.355268 0.357871 0.359035 0.361991 0.363984 0.367951 0.374086 0.374738 0.382839 0.386010 0.391503 0.395864 0.397226 0.398576 0.410192 0.412815 0.415204 0.415709 0.420376 0.429579 0.433933 0.436914 0.445184 0.451100 0.457494 0.464584 0.475582 0.483413 0.486616 0.494212 0.501008 0.506845 0.511954 0.537647 0.549276 0.557734 0.560043 0.571378 0.580469 0.590318 0.597768 0.605922 0.609051 0.617390 0.626479 0.631952 0.643395 0.660209 0.665801 0.683604 0.689887 0.711964 0.722474 0.727989 0.745846 0.748520 0.760546 0.775864 0.795132 0.814755 0.827466 0.835002 0.848406 0.860380 0.871009 0.874129 0.899987 0.908405 0.934801 0.936167 0.954544 0.959354 0.966701 0.973865 0.978386 0.986386 0.995768 1.010323 1.038078 1.050232 1.056338 1.060818 1.071393 1.076385 1.090563 1.096235 1.124434 1.141669 1.150394 1.170609 1.179307 1.191465 1.227809 1.236246 1.237615 1.242212 1.270194 1.276575 1.289766 1.347491 1.364479 1.443222 1.450249 1.459996 1.484740 1.504468 1.698599 1.766784 22.251989 22.387976 22.474240 22.478458 22.487482 22.543080 22.567837 22.571213 22.573763 22.602133 22.614322 22.619510 22.642737 22.678714 22.681373 22.701603 22.710493 22.733458 22.758344 22.769710 22.782256 22.793990 31.562274 41.510864 41.556150</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="284">29.115588 29.116802 22.045033 15.955613 15.959736 15.953516 15.953288 15.953169 15.953164 15.951684 15.953620 15.952355 15.954024 15.955571 15.955445 15.955358 15.954005 15.954840 15.953916 15.955094 15.955394 15.953911 15.953798 15.954029 15.956539 2.478786 2.809596 1.799946 1.481025 1.577156 1.644127 1.517760 1.590417 1.551721 1.681086 1.639105 1.654226 1.667630 1.677158 1.574357 1.571551 1.504077 1.508651 1.505498 1.486828 1.598774 1.450690 1.430324 1.366771 1.281114 1.474596 1.150267 1.258313 1.560682 1.457367 1.723883 1.334692 1.412516 1.251103 1.465892 1.335070 1.371081 1.381262 1.257226 1.469999 1.270945 1.335539 1.000336 1.349492 1.210727 1.493166 1.447144 1.133235 1.985505 1.485875 1.280842 1.276428 1.370784 2.201572 1.147972 2.359686 1.257365 1.196768 1.292072 1.942419 1.286371 1.750885 1.468935 1.462380 1.693874 1.440575 1.576753 1.818558 1.733968 2.190650 1.707291 1.195122 1.160960 1.228729 1.213000 1.259790 1.417713 1.388201 1.510283 1.320822 1.483760 1.449895 1.241908 1.200498 1.252414 1.315182 1.248708 1.639362 1.322485 1.442924 1.468353 1.196005 1.788956 1.542248 1.487207 1.657562 1.446050 1.120347 1.405031 1.264459 1.215745 1.320193 1.339544 1.292106 1.309839 1.230226 1.438464 1.403741 1.397843 1.479345 1.440140 1.491245 1.615057 1.962711 1.544074 1.469864 1.556508 1.375892 1.729954 1.587855 2.058661 1.670889 1.670772 1.982536 1.784194 1.526681 1.682032 1.785904 1.757704 1.855144 1.751067 2.123103 1.861350 1.800578 1.809312 1.514356 1.464327 1.594214 1.782820 1.829247 2.063727 1.963773 2.021053 1.817199 2.055517 1.795060 2.413914 1.891431 2.302678 1.991033 2.245269 1.868902 1.969234 2.029544 1.723024 2.037783 1.788438 2.341787 2.014574 1.941622 2.620816 2.329892 1.943458 1.654709 2.263481 2.277116 2.255066 2.370085 2.176252 2.167196 2.651823 2.948610 3.187242 2.350519 2.460541 2.750156 2.818874 2.376206 2.608289 2.461892 2.395710 2.189995 2.132530 1.940071 2.449143 2.322360 2.273751 2.536970 2.694764 2.869984 2.750292 2.504050 2.767057 2.886872 2.913149 3.022644 2.898475 2.909496 2.940320 2.899982 2.965948 2.916286 2.924307 2.847943 2.847094 2.681360 2.815851 2.495655 2.738299 2.701108 2.895593 2.824485 2.717964 2.801580 2.715446 2.930615 2.651889 2.873827 3.045406 2.912390 3.050104 2.764837 2.913492 2.853487 2.846277 2.844265 2.910840 2.968296 3.008267 3.172586 2.916627 3.904833 4.984719 5.354881 57.412907 57.409258 57.406669 57.406727 57.406724 57.407768 57.401775 57.398418 57.406112 57.409765 57.385612 57.406144 57.403482 57.400618 57.400044 57.407123 57.400984 57.395407 57.391820 57.389876 57.381440 57.377551 80.068158 105.848650 105.839547</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.047104102167D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6531.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jan  4 05:32:03 2018</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 O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.267448 -0.226916 0.023372 0.307565 0.144566 -0.072527 0.272178 0.366273 0.172914 -0.144127 -0.386287 -0.421913 -0.345732 -0.451580 -0.238907 -0.360836 -0.437557 -0.329046 -0.274885 0.150508 -0.246883 -0.259770 -0.218791 -0.221818 -0.680646 0.292421 0.256541 0.251204 0.242001 0.232134 0.290142 0.241152 0.268384 0.231808 0.232050 0.234781 0.236284 0.230514 0.228634 0.214228 0.233751 0.232264</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-9.95554 -9.94858 -9.94651 -9.93437 -9.92446 -9.92398 -9.92040 -9.92037 -9.91551 -9.91454 -9.91038 -9.91021 -9.91006 -9.91002 -9.90965 -9.90890 -9.90811 -9.90753 -9.90657 -9.90058 -1.01393 -0.93524 -0.87571 -0.79917 -0.77878 -0.75631 -0.74880 -0.71802 -0.70775 -0.68446 -0.67746 -0.67346 -0.65341 -0.62114 -0.58560 -0.58285 -0.56369 -0.55534 -0.55277 -0.53511 -0.51325 -0.48471 -0.47377 -0.46942 -0.46027 -0.45125 -0.44179 -0.44122 -0.42279 -0.40995 -0.40377 -0.39952 -0.39414 -0.39107 -0.38599 -0.37737 -0.37417 -0.37209 -0.36565 -0.36004 -0.35523 -0.35406 -0.34965 -0.33242 -0.32611 -0.32149 -0.31702 -0.31405 -0.30720 -0.29855 -0.29521 -0.28928 -0.27850 -0.26370 -0.26091 -0.23658 -0.23568 -0.22540 -0.21595 -0.20888 -0.19367</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">24  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">25  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">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="284">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="284">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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="284">1.13240 0.85927 0.94971 0.90352 1.18568 0.97499 1.25430 0.39373 0.16333 0.46901 1.13252 0.85915 0.97347 0.86832 1.04654 1.31426 1.01662 0.21004 0.45296 0.38745 1.15977 0.83022 0.88675 0.78003 1.02287 1.06662 0.82659 0.06771 0.11769 0.27675 1.17433 0.81375 0.75164 0.45526 0.88992 0.85887 0.85651 -0.10647 -0.00399 0.05093 1.17435 0.81374 0.74942 0.49738 0.89891 0.84226 0.86042 -0.13831 0.10092 0.02080 1.17438 0.81380 0.76233 0.44558 0.92641 0.87873 0.76731 -0.05201 0.01291 0.25173 1.17434 0.81374 0.75158 0.47563 0.92584 0.90317 0.77557 -0.16104 -0.15290 0.20572 1.17435 0.81380 0.75400 0.45168 0.90003 0.85068 0.85480 -0.27685 0.04595 0.04587 1.17434 0.81378 0.74998 0.48338 0.91863 0.90074 0.78438 -0.08386 -0.12336 0.23246 1.17438 0.81377 0.76349 0.42245 0.86137 0.93853 0.77907 0.16409 -0.00173 0.21941 1.17436 0.81377 0.75117 0.60316 0.91841 0.96302 0.73564 0.02953 0.21067 0.22288 1.17439 0.81396 0.75437 0.56862 0.91095 0.85245 0.84389 0.09813 0.19358 0.18506 1.17436 0.81395 0.75191 0.56002 0.92673 0.83880 0.85204 0.20232 0.15678 0.10662 1.17439 0.81398 0.75323 0.56989 0.92240 0.84821 0.83961 0.19146 0.17373 0.16402 1.17439 0.81412 0.75305 0.53183 0.90326 0.85493 0.85324 0.02623 0.14653 0.18866 1.17437 0.81398 0.75284 0.57877 0.92397 0.94886 0.74514 0.12190 0.07783 0.23024 1.17438 0.81398 0.75209 0.56588 0.91960 0.83696 0.85488 0.18345 0.16841 0.16836 1.17440 0.81398 0.75572 0.55199 0.94032 0.91918 0.74942 0.04665 0.14689 0.22844 1.17441 0.81412 0.75377 0.53534 0.89631 0.84222 0.86697 0.01975 0.17067 0.19069 1.17460 0.81372 0.79808 0.27510 0.86769 0.84445 0.73542 0.07622 0.07252 0.17107 1.17441 0.81414 0.75343 0.53928 0.89980 0.85003 0.85731 0.04565 0.18967 0.12505 1.17442 0.81409 0.75483 0.54612 0.93617 0.91971 0.74472 0.14007 -0.02448 0.24273 1.17442 0.81412 0.75615 0.54410 0.91652 0.93925 0.74709 -0.02495 0.12087 0.24016 1.17445 0.81421 0.75132 0.59874 0.86556 0.72893 0.97801 0.09039 0.01993 0.19754 1.17421 0.81436 0.72589 0.68371 0.90168 0.88288 0.93680 0.17219 0.14933 0.23053 0.51037 0.17377 0.51282 0.22325 0.51704 0.22058 0.51568 0.24455 0.51584 0.25429 0.50775 0.19236 0.51589 0.24653 0.51216 0.22192 0.51619 0.25594 0.51604 0.25452 0.51545 0.25330 0.51531 0.25122 0.51264 0.25550 0.51282 0.25708 0.50709 0.27922 0.50856 0.26121 0.50849 0.25903</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 O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.285958 -0.261346 -0.034988 0.259240 0.180125 0.018830 0.288343 0.385687 0.149519 -0.134816 -0.422596 -0.395419 -0.383525 -0.450927 -0.246242 -0.367886 -0.437993 -0.326981 -0.264252 0.171129 -0.248759 -0.248370 -0.227738 -0.219078 -0.671589 0.315855 0.263933 0.262380 0.239775 0.229867 0.299890 0.237576 0.265918 0.227865 0.229442 0.231248 0.233468 0.231863 0.230098 0.213692 0.230235 0.232483</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.90515585e-01 -8.89544490e-01 1.30386094e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4842 -2.2610 0.0331</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3125</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-135.0878 -124.4650 -142.8291</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.6408 3.5835 -7.0877</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.9605 9.6623 -8.7018 3.6408 3.5835 -7.0877</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-149.1257 -16.9593 -45.2380 45.6660 -2.2672 -30.8559 -34.6427 -16.1878 -6.3989 21.3026</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7462.8135 -4114.5611 -799.6562 -221.3288 82.3557 -512.6191 296.7326 -22.0023 313.1949 -1770.6923 -1448.9232 -890.0168 49.5199 -21.9407 -208.2267</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">-1052.3869103</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.41E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.921E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.7141056,7.1837043,-6.4695987,2.7068177,2.6642597,-5.2695643</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H17N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1905156 -0.8895445 0.0130386</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="2.31815146"
                        y3="-2.35539105"
                        z3="0.20130883">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000061486 0.000046935 -0.000080991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000976 -0.000026713 0.000000933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000015739 -0.000033588 0.000011268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000044196 -0.000010452 0.000006909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000013408 0.000005090 0.000009587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000007311 0.000020836 0.000006384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000027138 0.000024327 0.000007837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000008204 -0.000011635 0.000006712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000003437 -0.000036375 -0.000000337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000052529 0.000002734 -0.000036813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000017063 -0.000000003 0.000004013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000028615 -0.000005463 -0.000007076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000002142 0.000001411 -0.000014854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000008920 0.000016540 -0.000004850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000025841 -0.000021597 0.000016498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000232 0.000024228 -0.000021021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000007037 0.000000840 0.000005428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000016397 -0.000004134 0.000008780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000365 -0.000000862 0.000010210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000062807 -0.000020378 0.000027948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000010480 0.000001825 0.000008113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003131 0.000014891 -0.000009620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002440 -0.000013202 -0.000003378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000013726 -0.000001663 0.000083080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000009258 0.000005978 -0.000011334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002986 -0.000003128 0.000003980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000013468 -0.000006510 0.000006680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000008188 0.000002088 0.000001564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001760 -0.000007620 0.000005469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000007042 -0.000006838 0.000007817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003585 0.000009823 -0.000001183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000004438 -0.000005959 0.000014810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000005681 0.000006307 -0.000005309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000007249 0.000005920 0.000001349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000003147 0.000000492 0.000002199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000005527 -0.000001156 -0.000012938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000010507 0.000003306 -0.000010618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000018012 0.000010586 -0.000025228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000008115 0.000014121 -0.000023208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000008435 -0.000000843 0.000000648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000004970 0.000004228 0.000001318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000003152 -0.000004384 0.000009224</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.26297389"
                        y3="-1.09039176"
                        z3="0.23810685"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.16952738"
                        y3="2.15152689"
                        z3="-0.23012724"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.69850482"
                        y3="0.60622268"
                        z3="-0.40967097"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.44201036"
                        y3="-0.39680857"
                        z3="0.32673793"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.24014431"
                        y3="0.85974784"
                        z3="-0.20367167"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.53896529"
                        y3="1.39578821"
                        z3="0.05923923"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.82988829"
                        y3="-0.63646342"
                        z3="-0.03150151"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.069618"
                        y3="0.02532339"
                        z3="0.05493894"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.52175271"
                        y3="2.42466464"
                        z3="-0.10003965"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.69590684"
                        y3="-0.22134275"
                        z3="-0.07716585"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.35441025"
                        y3="1.36957871"
                        z3="-1.38990006"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.90032002"
                        y3="-1.1316169"
                        z3="1.43691063"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.44144003"
                        y3="0.14011951"
                        z3="-1.06903324"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.72077629"
                        y3="1.14109583"
                        z3="-1.72250547"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.90657476"
                        y3="1.80398011"
                        z3="0.19687593"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.58199434"
                        y3="-1.6309914"
                        z3="0.67875023"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.9062613"
                        y3="3.80482898"
                        z3="-0.12053252"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.6618951"
                        y3="-2.08447293"
                        z3="2.11821995"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.00816418"
                        y3="-1.13960173"
                        z3="0.17050414"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.01111831"
                        y3="-2.35177748"
                        z3="1.72797975"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.24698289"
                        y3="3.16014707"
                        z3="0.17504002"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.24609869"
                        y3="4.16914899"
                        z3="0.01515197"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.16379395"
                        y3="-3.58389404"
                        z3="0.30291354"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.21064096"
                        y3="-4.774069"
                        z3="0.29527723"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.34412977"
                        y3="-1.25300787"
                        z3="-0.12183637"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.78294182"
                        y3="2.14400641"
                        z3="-1.91067811"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.88304731"
                        y3="-0.91980353"
                        z3="1.77883919"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.48774166"
                        y3="-0.05724056"
                        z3="-1.33139406"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.1938075"
                        y3="1.74555217"
                        z3="-2.50373824"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.67551262"
                        y3="1.0375184"
                        z3="0.31163181"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.6250687"
                        y3="-1.80562734"
                        z3="0.38825575"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.10894562"
                        y3="4.54441271"
                        z3="-0.2401866"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.22678001"
                        y3="-2.62399528"
                        z3="2.96673046"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.595536"
                        y3="-3.10601519"
                        z3="2.2660457"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.29709308"
                        y3="3.45423092"
                        z3="0.28148874"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.53513417"
                        y3="5.22571285"
                        z3="0.00159489"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.86507389"
                        y3="-3.59343251"
                        z3="-0.55096411"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.7570056"
                        y3="-3.51858444"
                        z3="1.23305181"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.78815579"
                        y3="-5.71322043"
                        z3="0.37324367"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.51020124"
                        y3="-4.72589658"
                        z3="1.14649307"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.62326305"
                        y3="-4.80446054"
                        z3="-0.63818659"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.2408999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H17NO2/c1-2-25-22(24)19-14-21(23-20-13-6-5-11-18(19)20)17-12-7-9-15-8-3-4-10-16(15)17/h3-14H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,21,19,22,23,15,17,14,13,16,12,18,11,8,5,4,7,9,10,6,20,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.1/rA:42OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;;s5;s7;s3s7;s6s9;s4;s5;s8;s12s14;s7;s8;s10;s13;s1s2s9;s17s19;s16;s18s22;s1;s24;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s24;s25;s25;s25;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000230610</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H17NO2)]</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="2.31815"
                        y3="-2.35539"
                        z3="0.20131"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.26297"
                        y3="-1.09039"
                        z3="0.23811"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.16953"
                        y3="2.15153"
                        z3="-0.23013"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.69851"
                        y3="0.60622"
                        z3="-0.40967"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.44201"
                        y3="-0.39681"
                        z3="0.32674"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.24014"
                        y3="0.85975"
                        z3="-0.20367"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.53897"
                        y3="1.39579"
                        z3="0.05924"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.82989"
                        y3="-0.63646"
                        z3="-0.0315"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.06962"
                        y3="0.02532"
                        z3="0.05494"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.52175"
                        y3="2.42467"
                        z3="-0.10004"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.69591"
                        y3="-0.22134"
                        z3="-0.07717"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.35441"
                        y3="1.36958"
                        z3="-1.3899"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.90032"
                        y3="-1.13162"
                        z3="1.43691"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.44144"
                        y3="0.14012"
                        z3="-1.06903"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.72078"
                        y3="1.1411"
                        z3="-1.72251"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.90658"
                        y3="1.80398"
                        z3="0.19688"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.58199"
                        y3="-1.63099"
                        z3="0.67875"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.90626"
                        y3="3.80483"
                        z3="-0.12053"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.6619"
                        y3="-2.08447"
                        z3="2.11822"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.00816"
                        y3="-1.1396"
                        z3="0.1705"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.01112"
                        y3="-2.35178"
                        z3="1.72798"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.24698"
                        y3="3.16015"
                        z3="0.17504"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.2461"
                        y3="4.16915"
                        z3="0.01515"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.16379"
                        y3="-3.58389"
                        z3="0.30291"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.21064"
                        y3="-4.77407"
                        z3="0.29528"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.34413"
                        y3="-1.25301"
                        z3="-0.12184"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.78294"
                        y3="2.14401"
                        z3="-1.91068"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.88305"
                        y3="-0.9198"
                        z3="1.77884"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.48774"
                        y3="-0.05724"
                        z3="-1.33139"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.19381"
                        y3="1.74555"
                        z3="-2.50374"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.67551"
                        y3="1.03752"
                        z3="0.31163"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.62507"
                        y3="-1.80563"
                        z3="0.38826"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.10895"
                        y3="4.54441"
                        z3="-0.24019"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.22678"
                        y3="-2.6240"
                        z3="2.96673"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.59554"
                        y3="-3.10602"
                        z3="2.26605"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.29709"
                        y3="3.45423"
                        z3="0.28149"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.53513"
                        y3="5.22571"
                        z3="0.0016"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.86507"
                        y3="-3.59343"
                        z3="-0.55096"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.75701"
                        y3="-3.51858"
                        z3="1.23305"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.78816"
                        y3="-5.71322"
                        z3="0.37324"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.5102"
                        y3="-4.7259"
                        z3="1.14649"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.62326"
                        y3="-4.80446"
                        z3="-0.63819"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
               </bondArray>
               <formula concise="C22H17NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.2408999999998</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/C22H17NO2/c1-2-25-22(24)19-14-21(23-20-13-6-5-11-18(19)20)17-12-7-9-15-8-3-4-10-16(15)17/h3-14H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,21,19,22,23,15,17,14,13,16,12,18,11,8,5,4,7,9,10,6,20,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.1/rA:42OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;;s5;s7;s3s7;s6s9;s4;s5;s8;s12s14;s7;s8;s10;s13;s1s2s9;s17s19;s16;s18s22;s1;s24;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s24;s25;s25;s25;/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-5148.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=000230610-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000230610</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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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">0.000136 0.000044 0.070058 0.017616</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">-4.373616e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1963.3050187778</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">668</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">86</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">86</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="2.318151"
                                 y3="-2.355391"
                                 z3="0.201309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.262974"
                                 y3="-1.090392"
                                 z3="0.238107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.169527"
                                 y3="2.151527"
                                 z3="-0.230127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.698505"
                                 y3="0.606223"
                                 z3="-0.409671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.44201"
                                 y3="-0.396809"
                                 z3="0.326738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.240144"
                                 y3="0.859748"
                                 z3="-0.203672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.538965"
                                 y3="1.395788"
                                 z3="0.059239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.829888"
                                 y3="-0.636463"
                                 z3="-0.031502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.069618"
                                 y3="0.025323"
                                 z3="0.054939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.521753"
                                 y3="2.424665"
                                 z3="-0.10004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.695907"
                                 y3="-0.221343"
                                 z3="-0.077166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.35441"
                                 y3="1.369579"
                                 z3="-1.3899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.90032"
                                 y3="-1.131617"
                                 z3="1.436911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.44144"
                                 y3="0.14012"
                                 z3="-1.069033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.720776"
                                 y3="1.141096"
                                 z3="-1.722505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.906575"
                                 y3="1.80398"
                                 z3="0.196876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.581994"
                                 y3="-1.630991"
                                 z3="0.67875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.906261"
                                 y3="3.804829"
                                 z3="-0.120533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.661895"
                                 y3="-2.084473"
                                 z3="2.11822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.008164"
                                 y3="-1.139602"
                                 z3="0.170504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.011118"
                                 y3="-2.351777"
                                 z3="1.72798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.246983"
                                 y3="3.160147"
                                 z3="0.17504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.246099"
                                 y3="4.169149"
                                 z3="0.015152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.163794"
                                 y3="-3.583894"
                                 z3="0.302914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.210641"
                                 y3="-4.774069"
                                 z3="0.295277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.34413"
                                 y3="-1.253008"
                                 z3="-0.121836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.782942"
                                 y3="2.144006"
                                 z3="-1.910678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.883047"
                                 y3="-0.919804"
                                 z3="1.778839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.487742"
                                 y3="-0.057241"
                                 z3="-1.331394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.193808"
                                 y3="1.745552"
                                 z3="-2.503738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.675513"
                                 y3="1.037518"
                                 z3="0.311632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.625069"
                                 y3="-1.805627"
                                 z3="0.388256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.108946"
                                 y3="4.544413"
                                 z3="-0.240187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.22678"
                                 y3="-2.623995"
                                 z3="2.96673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.595536"
                                 y3="-3.106015"
                                 z3="2.266046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.297093"
                                 y3="3.454231"
                                 z3="0.281489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.535134"
                                 y3="5.225713"
                                 z3="0.001595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.865074"
                                 y3="-3.593433"
                                 z3="-0.550964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.757006"
                                 y3="-3.518584"
                                 z3="1.233052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.788156"
                                 y3="-5.71322"
                                 z3="0.373244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.510201"
                                 y3="-4.725897"
                                 z3="1.146493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.623263"
                                 y3="-4.804461"
                                 z3="-0.638187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                        </bondArray>
                        <formula concise="C22H17NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.2408999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H17NO2/c1-2-25-22(24)19-14-21(23-20-13-6-5-11-18(19)20)17-12-7-9-15-8-3-4-10-16(15)17/h3-14H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,21,19,22,23,15,17,14,13,16,12,18,11,8,5,4,7,9,10,6,20,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.1/rA:42OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;;s5;s7;s3s7;s6s9;s4;s5;s8;s12s14;s7;s8;s10;s13;s1s2s9;s17s19;s16;s18s22;s1;s24;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.320326 0.000000 5.011490 5.242670 0.000000 5.027721 6.231962 2.430997 0.000000 5.148875 6.741344 3.691103 1.449542 0.000000 4.128680 4.927097 1.355442 1.494499 2.590074 0.000000 3.760357 3.030725 2.503819 4.335832 5.300478 2.842518 0.000000 6.388059 8.110065 4.879309 2.496012 1.453264 3.892885 6.685848 0.000000 2.398123 2.467627 2.865720 3.840841 4.539478 2.469442 1.448613 5.937138 0.000000 4.855306 4.470376 1.385656 3.711154 4.884084 2.358810 1.455568 6.165652 2.465972 0.000000 2.695067 3.684917 2.435361 2.555119 3.168667 1.435602 2.455724 4.545023 1.401919 2.771985 0.000000 6.183864 7.245111 2.885615 1.404910 2.464680 2.477334 5.103510 2.836633 4.844234 4.219192 3.682219 0.000000 4.562875 6.278935 4.224017 2.543754 1.437308 3.068099 5.290842 2.474802 4.359904 5.169134 3.140290 3.801715 0.000000 7.316653 8.887609 5.100053 2.859319 2.496836 4.349437 7.181626 1.433020 6.608356 6.458929 5.244692 2.443403 3.788715 0.000000 7.238447 8.518439 4.287496 2.469656 2.863528 3.807993 6.513358 2.455832 6.158971 5.635961 4.906166 1.424706 4.296649 1.395828 0.000000 4.452356 2.916524 3.777386 5.763631 6.720481 4.271685 1.433849 8.115465 2.560894 2.482093 3.805972 6.473523 6.623854 8.605830 7.893030 0.000000 6.954474 8.872422 6.140884 3.808451 2.495325 5.082727 7.762296 1.434994 6.883056 7.369572 5.514957 4.271401 2.831176 2.492255 3.767252 9.169898 0.000000 6.182358 5.444806 2.400347 4.827941 6.063108 3.645198 2.497221 7.255095 3.787102 1.432871 4.204390 5.069029 6.425277 7.390741 6.428478 2.846999 8.502026 0.000000 5.343108 7.244089 5.610292 3.815521 2.471025 4.463687 6.587910 2.842929 5.576341 6.538801 4.423325 4.932740 1.397180 4.274831 5.126080 7.871241 2.442233 7.782284 0.000000 1.398288 1.257593 4.364619 5.053439 5.502776 3.832612 2.580839 6.859512 1.500425 3.871254 2.500214 6.122749 5.069227 7.659683 7.352802 3.077745 7.623010 5.074080 6.069263 0.000000 6.510790 8.501259 6.449164 4.320590 2.871842 5.316523 7.728682 2.463924 6.739809 7.534502 5.472969 5.129751 2.455398 3.770678 4.918364 9.072180 1.395104 8.737057 1.429735 7.291462 0.000000 5.843136 4.251037 4.219849 6.497172 7.577439 5.056636 2.458393 8.927080 3.818699 2.836103 4.910013 7.016663 7.602690 9.282078 8.435783 1.398407 10.057811 2.445804 8.889015 4.474655 10.049336 0.000000 6.592827 5.361578 3.687310 6.109339 7.300660 4.811851 2.862431 8.553694 4.307782 2.455578 5.078230 6.416967 7.523639 8.746816 7.792683 2.462372 9.765297 1.395100 8.856358 5.316351 9.905728 1.430181 0.000000 1.494876 2.725793 6.491904 6.458081 6.448497 5.620443 5.024641 7.596761 3.779571 6.241911 4.188278 7.606122 5.739762 8.578467 8.592157 5.439867 7.997019 7.506925 6.283490 2.452818 7.418105 6.831672 7.758818 0.000000 2.422889 4.217205 7.239204 6.687744 6.388157 6.164024 6.183094 7.329022 4.807475 7.242418 4.812530 7.837342 5.609883 8.382170 8.616399 6.793865 7.494390 8.594361 5.856505 3.723031 6.828647 8.192248 9.007319 1.524820 0.000000 2.283950 3.938698 3.410729 2.777039 2.949046 2.193584 3.444736 4.220274 2.154690 3.861677 1.090906 3.970903 2.735322 5.073428 4.981700 4.705079 5.005048 5.293578 3.839970 2.682424 4.857705 5.898842 6.151421 3.682926 4.006959 0.000000 6.443914 7.185521 2.576130 2.150565 3.449078 2.635036 4.808252 3.930941 4.816086 3.778649 3.886044 1.094314 4.685065 3.433881 2.190077 6.076842 5.365672 4.424158 5.906320 6.169935 6.198118 6.460864 5.753371 7.885368 8.287020 4.389088 0.000000 3.846710 5.374429 3.817975 2.789858 2.193738 2.740525 4.475395 3.470085 3.547299 4.527551 2.534896 4.176971 1.093903 4.679313 4.955747 5.732546 3.924053 5.806032 2.153122 4.216228 3.440634 6.747991 6.786596 5.064845 5.160157 2.286822 4.879475 0.000000 8.280256 9.930116 6.172207 3.955765 3.484421 5.445173 8.274852 2.184879 7.683907 7.537182 6.311698 3.443401 4.656973 1.096600 2.170518 9.698090 2.708828 8.429297 4.898461 8.695264 4.099400 10.362712 9.795690 9.484583 9.173856 6.074835 4.348172 5.623236 0.000000 8.157244 9.331530 4.936883 3.451047 3.958548 4.659014 7.212587 3.452301 6.981155 6.237515 5.802262 2.182974 5.391373 2.167282 1.095195 8.538907 4.656174 6.865212 6.195026 8.206344 5.893125 8.967936 8.220149 9.508659 9.558081 5.937820 2.514510 6.033716 2.509725 0.000000 4.132936 2.168777 4.673160 6.429183 7.260624 4.945789 2.181031 8.675356 2.807333 3.469849 4.192035 7.240531 7.015196 9.264469 8.639798 1.091741 9.641429 3.938722 8.176071 2.745874 9.431380 2.169758 3.455175 4.862388 6.312718 4.918870 6.919149 6.073005 10.353250 9.332335 0.000000 7.964417 9.915014 7.044062 4.676710 3.481439 6.037551 8.775464 2.183075 7.916545 8.319307 6.533094 4.892952 3.927814 2.703812 4.094487 10.194024 1.096763 9.405159 3.442518 8.661623 2.167482 11.052682 10.702092 8.967365 8.379657 6.016387 5.970481 5.020476 2.456198 4.798230 10.686035 0.000000 7.018860 6.475159 2.570703 4.839406 6.111167 3.924046 3.471088 7.160804 4.629489 2.164112 4.786398 4.836967 6.639703 7.133833 6.091473 3.940523 8.447891 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6.844897 7.526565 7.718055 11.456199 10.037643 2.495550 12.123165 4.359039 10.038128 12.034924 0.000000 7.680760 6.362301 4.564168 6.992840 8.212474 5.775509 3.957777 9.413275 5.403206 3.451073 6.143113 7.175845 8.486456 9.520254 8.503226 3.447370 10.647098 2.164960 9.814382 6.389324 10.832575 2.191660 1.095469 8.822577 10.091391 7.222989 6.437052 7.774722 10.540339 8.838821 4.351731 11.554158 2.531604 10.178880 11.859731 2.514158 0.000000 2.119347 2.654463 6.838463 6.972122 7.125172 6.066650 5.198388 8.259900 4.084872 6.473947 4.651784 8.001080 6.576622 9.121732 9.018503 5.449133 8.758786 7.665279 7.211299 2.697424 8.292750 6.803218 7.807772 1.104985 2.201630 4.249563 8.164993 5.926291 10.029401 9.862234 4.779811 9.702639 8.597521 7.101033 8.930568 7.239698 8.842597 0.000000 2.118446 2.672459 6.867391 7.033859 6.999620 6.100096 5.197356 8.213810 4.098110 6.488120 4.686021 8.253691 6.143656 9.268238 9.293286 5.424548 8.567916 7.673971 6.636451 2.710964 7.870841 6.779743 7.800355 1.105135 2.201570 4.314659 8.522851 5.346179 10.199149 10.241590 4.738221 9.574510 8.613627 6.293777 8.426283 7.203991 8.833371 1.788853 0.000000 3.394920 4.854265 8.311168 7.789637 7.457950 7.259982 7.120301 8.350796 5.792106 8.249421 5.894157 8.928645 6.641105 9.413225 9.681942 7.601991 8.430720 9.571563 6.776120 4.583393 7.704851 8.994671 9.899452 2.163349 1.105263 5.109976 9.372686 6.199215 10.167909 10.614053 7.009877 9.276414 10.412256 6.435764 8.055999 9.505017 10.970704 2.550963 2.548405 0.000000 2.676837 4.649712 7.140830 6.414744 5.918866 6.007169 6.302024 6.828447 4.906988 7.258410 4.738293 7.650055 4.963350 8.000544 8.367549 7.020233 6.849238 8.633395 5.032669 4.007238 6.038173 8.403772 9.133188 2.179488 1.103406 3.876769 8.208937 4.540247 8.769691 9.366940 6.628208 7.746933 9.382033 4.657927 6.415407 9.055566 10.219867 3.115969 2.552103 1.790500 0.000000 2.680591 4.640073 7.117979 6.353099 6.073296 5.978658 6.306188 6.890365 4.899640 7.249839 4.709533 7.382799 5.496495 7.836781 8.067475 7.041473 7.092986 8.629480 5.775699 4.000390 6.584881 8.424976 9.142545 2.179149 1.103309 3.809937 7.842363 5.216720 8.578055 8.956633 6.659362 7.911062 9.371466 5.707249 7.070555 9.085638 10.230785 2.549493 3.115746 1.790478 1.789983 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H17NO2</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="-1.424626"
                                 y3="2.745695"
                                 z3="-0.404232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.631263"
                                 y3="2.059061"
                                 z3="-0.196382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.535483"
                                 y3="-2.163875"
                                 z3="0.065421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.667619"
                                 y3="-1.218067"
                                 z3="-0.336491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.660529"
                                 y3="-0.324332"
                                 z3="0.226125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.197661"
                                 y3="-1.041196"
                                 z3="-0.132857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.61973"
                                 y3="-0.778297"
                                 z3="0.137518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.056061"
                                 y3="-0.524223"
                                 z3="-0.126735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.809008"
                                 y3="0.397751"
                                 z3="-0.103561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.909512"
                                 y3="-2.047231"
                                 z3="0.201363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.421191"
                                 y3="0.250061"
                                 z3="-0.235961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.083465"
                                 y3="-2.293482"
                                 z3="-1.139191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.349836"
                                 y3="0.718408"
                                 z3="1.165284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.4246"
                                 y3="-1.611258"
                                 z3="-0.984686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.455785"
                                 y3="-2.493623"
                                 z3="-1.465482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.04373"
                                 y3="-0.78425"
                                 z3="0.305177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.054575"
                                 y3="0.354375"
                                 z3="0.412008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.641337"
                                 y3="-3.25911"
                                 z3="0.422495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.34608"
                                 y3="1.549692"
                                 z3="1.683528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.408579"
                                 y3="1.767082"
                                 z3="-0.232873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.710939"
                                 y3="1.380125"
                                 z3="1.292954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.726752"
                                 y3="-1.985096"
                                 z3="0.521957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.027115"
                                 y3="-3.231063"
                                 z3="0.58105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.918188"
                                 y3="4.148552"
                                 z3="-0.55604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.687657"
                                 y3="5.027387"
                                 z3="-0.7523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.186866"
                                 y3="1.128101"
                                 z3="-0.458199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.320217"
                                 y3="-2.975344"
                                 z3="-1.52654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.318962"
                                 y3="0.845352"
                                 z3="1.508515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.481171"
                                 y3="-1.744708"
                                 z3="-1.246188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.740252"
                                 y3="-3.334072"
                                 z3="-2.107491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.583655"
                                 y3="0.163222"
                                 z3="0.253439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.101584"
                                 y3="0.195017"
                                 z3="0.126934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.067097"
                                 y3="-4.189391"
                                 z3="0.465371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.082483"
                                 y3="2.331206"
                                 z3="2.404729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.48173"
                                 y3="2.042689"
                                 z3="1.701396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.815096"
                                 y3="-1.971193"
                                 z3="0.647896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.58218"
                                 y3="-4.159787"
                                 z3="0.752594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.608118"
                                 y3="4.181725"
                                 z3="-1.418529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.490796"
                                 y3="4.413055"
                                 z3="0.351419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.998415"
                                 y3="6.08196"
                                 z3="-0.865923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.008673"
                                 y3="4.957325"
                                 z3="0.114636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.129857"
                                 y3="4.730691"
                                 z3="-1.656801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                        </bondArray>
                        <formula concise="C22H17NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.2408999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H17NO2/c1-2-25-22(24)19-14-21(23-20-13-6-5-11-18(19)20)17-12-7-9-15-8-3-4-10-16(15)17/h3-14H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,21,19,22,23,15,17,14,13,16,12,18,11,8,5,4,7,9,10,6,20,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.1/rA:42OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;;s5;s7;s3s7;s6s9;s4;s5;s8;s12s14;s7;s8;s10;s13;s1s2s9;s17s19;s16;s18s22;s1;s24;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2794060 0.1580253 0.1087999</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= 17020 NPrTT= 88147 LenC2= 14433 LenP2D= 45050.</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= 284 RedAO= T EigKep= 4.18D-04 NBF= 284</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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= 275 276 277 277 277 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">-1052.03477188677</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.14514956040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110377673639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.18353732509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038387764683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.68346330325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.500074021833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.34561712592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.662153822664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.38161923380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036002107884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.38647024894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004851015138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.38667652116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000206272218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.38673462334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058102180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.38674340830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008784961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.38688697646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000143568159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.38688655149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000424970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.38688744410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000892610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.38688756878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000124681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.38688761201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.38688761547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.38688761570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.38688761574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.38688761576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-1052.38688762</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.047104149247e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.375766300826e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.312970245186e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=830769583.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      264478 IEndB=      264478 NGot=   939524096 MDV=   120328934</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   120328934 LenY=   120247837</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  40470 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    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= 939523388 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=830517631.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 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= 1.70D-14 1.00D-09 XBig12= 1.20D+03 1.66D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 3.05D+02 3.46D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 1.27D+00 9.76D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 8.10D-04 1.93D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 1.50D-07 3.72D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 2.48D-11 3.89D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 4.09D-15 3.36D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 623 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 278.97 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">396.297 39.291 293.923 -17.198 30.377 146.690</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">786.101 73.976 601.993 -52.884 95.081 275.276</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">PT5015.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jan  4 05:53:16 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-18.81097 -18.76785 -14.00425 -10.03904 -9.96264 -9.95554 -9.94859 -9.94652 -9.93437 -9.92446 -9.92398 -9.92039 -9.92037 -9.91550 -9.91453 -9.91038 -9.91021 -9.91006 -9.91002 -9.90965 -9.90890 -9.90811 -9.90753 -9.90657 -9.90058 -1.01393 -0.93524 -0.87571 -0.79917 -0.77877 -0.75632 -0.74880 -0.71802 -0.70775 -0.68446 -0.67746 -0.67346 -0.65341 -0.62115 -0.58560 -0.58285 -0.56369 -0.55534 -0.55277 -0.53511 -0.51325 -0.48471 -0.47377 -0.46942 -0.46027 -0.45125 -0.44179 -0.44122 -0.42279 -0.40995 -0.40377 -0.39952 -0.39414 -0.39107 -0.38599 -0.37737 -0.37417 -0.37209 -0.36565 -0.36004 -0.35522 -0.35406 -0.34965 -0.33242 -0.32611 -0.32149 -0.31702 -0.31405 -0.30720 -0.29855 -0.29521 -0.28928 -0.27850 -0.26370 -0.26091 -0.23658 -0.23568 -0.22541 -0.21595 -0.20889 -0.19367</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="198">-0.11402 -0.07854 -0.05453 -0.04752 -0.04401 -0.01682 0.00683 0.04212 0.04736 0.04971 0.08160 0.09970 0.10277 0.10484 0.10926 0.12168 0.12243 0.12503 0.12835 0.13303 0.13666 0.14043 0.14440 0.14769 0.15387 0.15780 0.16131 0.16645 0.17397 0.18139 0.18411 0.19145 0.19569 0.20002 0.20218 0.20422 0.21414 0.21676 0.22093 0.22667 0.23420 0.23752 0.24406 0.25215 0.25490 0.25597 0.26511 0.26669 0.26962 0.27425 0.27794 0.28828 0.29240 0.29589 0.30109 0.30508 0.31160 0.31920 0.32420 0.32642 0.32980 0.33741 0.33872 0.33961 0.34886 0.35526 0.35787 0.35903 0.36200 0.36400 0.36795 0.37409 0.37473 0.38287 0.38603 0.39153 0.39586 0.39728 0.39860 0.41019 0.41281 0.41521 0.41569 0.42037 0.42959 0.43394 0.43694 0.44518 0.45111 0.45750 0.46456 0.47558 0.48344 0.48660 0.49422 0.50104 0.50684 0.51195 0.53766 0.54928 0.55773 0.56002 0.57136 0.58047 0.59034 0.59777 0.60596 0.60904 0.61739 0.62648 0.63195 0.64338 0.66021 0.66580 0.68360 0.68988 0.71197 0.72247 0.72799 0.74582 0.74851 0.76052 0.77583 0.79516 0.81474 0.82749 0.83499 0.84844 0.86039 0.87102 0.87413 0.89999 0.90841 0.93481 0.93617 0.95456 0.95935 0.96671 0.97387 0.97836 0.98636 0.99579 1.01035 1.03810 1.05024 1.05634 1.06082 1.07138 1.07639 1.09059 1.09628 1.12443 1.14168 1.15039 1.17060 1.17931 1.19148 1.22782 1.23620 1.23764 1.24224 1.27023 1.27660 1.28978 1.34748 1.36448 1.44321 1.45025 1.46001 1.48472 1.50445 1.69859 1.76678 22.25199 22.38798 22.47424 22.47846 22.48748 22.54308 22.56784 22.57122 22.57377 22.60213 22.61432 22.61951 22.64274 22.67871 22.68138 22.70160 22.71049 22.73346 22.75835 22.76971 22.78225 22.79399 31.56226 41.51086 41.55615</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 O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.286006 -0.261353 -0.035133 0.259266 0.180093 0.019224 0.288163 0.385713 0.149391 -0.134812 -0.422780 -0.395436 -0.383541 -0.450948 -0.246254 -0.367733 -0.437952 -0.327010 -0.264261 0.171199 -0.248698 -0.248323 -0.227691 -0.219111 -0.671537 0.315889 0.263913 0.262370 0.239770 0.229874 0.299928 0.237565 0.265906 0.227881 0.229410 0.231227 0.233443 0.231878 0.230091 0.213682 0.230233 0.232468</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O N C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.286006 -0.261353 -0.035133 0.259266 0.180093 0.019224 0.288163 0.385713 0.149391 -0.134812 -0.106890 -0.131523 -0.121170 -0.211178 -0.016380 -0.067805 -0.200388 -0.061104 -0.036379 0.171199 -0.019288 -0.017096 0.005751 0.242858 0.004847</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">4.16359625e-01 7.95994411e-01 -1.44522033e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.96297202e+02 3.92910572e+01 2.93923128e+02 -1.71979968e+01 3.03765458e+01 1.46690192e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.5544 -1.4944 -0.0002 0.0004 0.0010 5.1741 16.5030 29.8296 45.2936</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">16.4588 29.7938 45.2814 48.9053 62.8180 81.8451 94.4777 126.6798 151.4026 172.2785 176.8204 198.7496 223.0441 241.0126 254.4569 256.1120 308.3098 314.9881 361.0591 386.6865 411.4777 421.0388 425.6478 470.9763 491.4081 503.9156 510.5138 519.8262 539.0615 563.8075 574.3830 594.0411 636.8802 649.8471 692.5908 701.5570 731.0614 745.1032 751.6790 783.5968 785.8586 786.5886 790.4919 796.9703 798.5596 814.3210 820.0285 860.7284 882.4170 887.5806 895.3463 924.5549 952.1996 970.6917 972.2561 983.8463 988.3026 995.2435 1000.5307 1007.7319 1024.6097 1029.4392 1031.6220 1069.8463 1105.2827 1112.6416 1128.2014 1135.6132 1148.1492 1155.8555 1176.5041 1180.4445 1192.7086 1225.0390 1234.4843 1248.0510 1257.6044 1269.5109 1283.7118 1319.8555 1338.2475 1358.7146 1370.9774 1379.8340 1401.1090 1403.6381 1409.8482 1411.6110 1438.6153 1448.2420 1459.7812 1463.7569 1473.0586 1486.0427 1500.1047 1516.7625 1534.2537 1572.0154 1585.3711 1592.1401 1611.7238 1618.3239 1629.0113 2996.3289 3010.6728 3069.1920 3092.8139 3108.0615 3121.0038 3124.3411 3133.1453 3133.1755 3146.6184 3150.6877 3151.4593 3164.9888 3166.1996 3170.6056 3186.6089 3192.9879</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">4.3079 5.2323 4.7106 5.1485 3.3538 3.2816 3.8402 3.1627 3.9695 4.8832 4.1526 5.0114 3.2131 4.7693 1.6748 3.6211 5.2809 5.6864 8.2801 3.8689 4.1032 3.4628 3.8741 3.2883 5.2056 4.6928 7.0042 4.7659 6.0053 5.7310 4.5619 5.0970 4.6952 5.0209 4.9653 3.6145 4.1695 3.7765 1.8583 4.1396 2.0763 1.5559 4.6971 2.7707 1.2234 2.3280 2.2647 4.7510 1.8773 5.2867 1.5370 1.4103 1.4574 1.3770 5.0542 1.3539 1.3844 1.3314 5.5635 1.3193 2.4295 2.5294 2.2990 2.2242 2.4285 2.2057 2.6639 1.4671 1.5583 1.3141 1.0992 1.3488 1.3186 1.7972 1.9288 1.1334 1.6850 1.7390 2.8488 3.4288 3.1991 1.4759 3.0615 4.0245 1.3246 2.3823 2.9785 5.9652 2.5637 2.4339 3.0394 1.0401 1.0618 1.0729 3.8540 3.9487 7.1871 7.6399 7.4302 5.3603 9.6573 6.5081 6.5267 1.0359 1.0582 1.1066 1.0985 1.1026 1.0865 1.0870 1.0882 1.0871 1.0925 1.0915 1.0942 1.0994 1.0978 1.0976 1.0955 1.0919</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0007 0.0027 0.0057 0.0073 0.0078 0.0130 0.0202 0.0299 0.0536 0.0854 0.0765 0.1166 0.0942 0.1632 0.0639 0.1399 0.2958 0.3324 0.6360 0.3408 0.4093 0.3617 0.4135 0.4297 0.7406 0.7021 1.0755 0.7588 1.0282 1.0734 0.8867 1.0597 1.1221 1.2493 1.4033 1.0481 1.3129 1.2353 0.6186 1.4976 0.7555 0.5672 1.7293 1.0369 0.4597 0.9095 0.8972 2.0738 0.8612 2.4539 0.7259 0.7103 0.7785 0.7645 2.8149 0.7721 0.7967 0.7770 3.2814 0.7894 1.5028 1.5793 1.4416 1.4999 1.7480 1.6088 1.9978 1.1147 1.2103 1.0344 0.8964 1.1073 1.1052 1.5891 1.7318 1.0401 1.5701 1.6513 2.7659 3.5192 3.3756 1.6053 3.3903 4.5146 1.5321 2.7655 3.4881 7.0033 3.1262 3.0077 3.8160 1.3130 1.3575 1.3959 5.1098 5.3523 9.9678 11.1237 11.0031 8.0058 14.7805 10.0424 10.2045 5.4794 5.6511 6.1414 6.1911 6.2755 6.2354 6.2515 6.2940 6.2878 6.3730 6.3841 6.4030 6.4886 6.4843 6.5012 6.5542 6.5586</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">0.5373 0.4047 0.3312 0.4470 0.8502 0.0107 0.5069 4.0372 0.3928 0.4532 0.7888 1.6663 5.6985 1.9607 3.4391 0.4951 0.1217 11.4184 2.9923 5.3932 2.1393 6.9688 2.7554 0.0855 5.1677 2.5576 2.3934 7.7261 5.9022 3.2670 9.3044 8.1607 2.8895 2.1825 2.8343 1.5412 1.2644 1.3693 4.3611 20.7377 107.3570 32.5855 11.4301 2.6895 0.0840 34.9238 29.0330 2.5866 5.2413 6.9796 0.1539 2.1592 9.7958 4.3478 49.6433 4.5579 1.8942 1.8176 1.6883 0.8506 70.1931 52.9727 5.3161 7.7331 53.8962 5.6041 193.4937 6.0573 96.6325 7.5974 3.0001 58.4437 6.1863 97.2073 2.3184 0.0046 38.4236 20.8054 5.2224 29.6173 28.6955 15.8142 8.3528 5.4711 21.8685 1.1463 5.0948 0.3162 4.4305 3.5144 1.3667 13.1962 6.8697 15.1745 33.2873 10.4186 99.4227 112.2132 1.7975 3.4303 96.1621 1.9180 0.1439 17.9424 20.3349 7.1451 32.3132 39.7515 1.5572 2.9755 3.6642 11.1516 22.0612 21.3768 43.0757 35.8429 4.6318 16.8041 18.3457 0.6774</array>
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