<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000227775</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-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="-1.28021"
                        y3="-2.01889"
                        z3="1.77511"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.08278"
                        y3="1.22538"
                        z3="-0.08676"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.19013"
                        y3="-1.41024"
                        z3="-0.43748"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.96028"
                        y3="-1.92859"
                        z3="0.38065"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.41951"
                        y3="0.0699"
                        z3="-0.15086"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.24983"
                        y3="-1.04576"
                        z3="0.20277"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.31766"
                        y3="0.92503"
                        z3="0.07999"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.3961"
                        y3="-2.2765"
                        z3="-0.04793"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.89444"
                        y3="-1.56512"
                        z3="-1.93888"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.05924"
                        y3="0.38058"
                        z3="0.06137"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.70936"
                        y3="0.61473"
                        z3="-0.15336"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.5246"
                        y3="-1.55357"
                        z3="0.2019"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.52943"
                        y3="2.29208"
                        z3="0.32123"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.6404"
                        y3="-0.6741"
                        z3="0.0457"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.37684"
                        y3="0.71759"
                        z3="-0.09929"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.91291"
                        y3="1.97648"
                        z3="0.0887"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.82345"
                        y3="2.81666"
                        z3="0.32972"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.99432"
                        y3="-1.12874"
                        z3="0.02977"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.46719"
                        y3="1.63475"
                        z3="-0.26255"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.02205"
                        y3="-0.23216"
                        z3="-0.12641"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.75432"
                        y3="1.16199"
                        z3="-0.27458"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.74489"
                        y3="-2.99255"
                        z3="0.12542"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.30779"
                        y3="-1.97427"
                        z3="-0.5735"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.22138"
                        y3="-3.33302"
                        z3="-0.2813"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.58787"
                        y3="-2.21932"
                        z3="1.03302"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.00992"
                        y3="-0.98966"
                        z3="-2.23978"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.72153"
                        y3="-2.61035"
                        z3="-2.21396"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.73408"
                        y3="-1.20234"
                        z3="-2.5438"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.57046"
                        y3="-0.02538"
                        z3="-0.34787"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.70761"
                        y3="-2.62244"
                        z3="0.32314"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.67119"
                        y3="2.94778"
                        z3="0.49543"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.46062"
                        y3="-1.12851"
                        z3="2.14854"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.92419"
                        y3="2.38125"
                        z3="0.0873"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.97933"
                        y3="3.87713"
                        z3="0.51858"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.19031"
                        y3="-2.19408"
                        z3="0.14474"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.23753"
                        y3="2.6954"
                        z3="-0.37387"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.05811"
                        y3="-0.56759"
                        z3="-0.13956"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.5960"
                        y3="1.84375"
                        z3="-0.39722"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
               </bondArray>
               <formula concise="C19H17NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.20939999999985</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H17NO/c1-19(2)15-9-5-4-8-13(15)17-14(18(19)21)11-12-7-3-6-10-16(12)20-17/h3-11,18,21H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,20,17,16,21,18,13,11,19,12,14,7,6,5,15,10,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:38ON2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s3;s3;s2s6s7;s5;s6;s7;s12;s2s14;s11;s13s16;s14;s15;s18;s19s20;s4;s8;s8;s8;s9;s9;s9;s11;s12;s13;s1;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8807.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=000227775.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">000227775</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">4 32 10 15 4 5 8 9 6 22 7 11 10 12 10 13 23 24 25 26 27 28 16 29 14 30 17 31 15 18 19 17 33 34 20 35 21 36 21 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.4335 0.9822 1.3354 1.3902 1.5654 1.525 1.5351 1.5381 1.5084 1.1151 1.4137 1.4002 1.4459 1.3722 1.4807 1.4042 1.0949 1.096 1.0993 1.0973 1.0946 1.0966 1.398 1.0904 1.4293 1.0912 1.3963 1.094 1.4238 1.4283 1.4341 1.3968 1.0893 1.0884 1.3728 1.0893 1.3713 1.0909 1.4273 1.0891 1.0901</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">4 10 4 4 4 5 5 8 1 1 1 3 3 6 3 3 7 4 4 10 5 5 10 3 3 3 23 23 24 3 3 3 26 26 27 2 2 6 5 5 16 6 6 14 7 7 17 12 12 15 2 2 14 11 11 17 13 13 16 14 14 20 15 15 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">32 15 5 8 9 8 9 9 3 6 22 6 22 22 7 11 11 10 12 12 10 13 13 23 24 25 24 25 25 26 27 28 27 28 28 6 7 7 16 29 29 14 30 30 17 31 31 15 18 18 14 19 19 17 33 33 16 34 34 20 35 35 21 36 36 21 37 37 20 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">110.7149 118.9074 109.9582 107.3202 109.0134 112.4483 108.0667 109.9938 110.7261 109.306 101.8673 112.0136 110.3687 112.1143 120.0364 121.0572 118.8747 118.8887 121.9213 119.173 120.0181 119.9591 120.0222 112.1215 111.3894 110.929 107.2553 108.2036 106.698 111.706 111.8302 110.9758 107.7308 107.0034 107.3514 122.2668 118.7838 118.9494 120.8532 119.9569 119.1898 119.8411 121.2146 118.9438 120.4333 119.5076 120.0574 117.908 123.0497 119.0423 121.8986 118.369 119.7324 120.1479 119.7959 120.0561 119.7235 119.9892 120.2866 120.2014 118.73 121.0685 119.6145 118.2518 122.1336 120.6185 120.8253 118.5562 120.7905 120.672 118.5374</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="110">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">32 32 32 15 15 10 10 5 5 5 8 8 8 9 9 9 4 4 8 8 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 8 8 8 1 1 3 3 22 22 3 3 11 11 3 3 7 7 4 4 12 12 4 4 10 10 5 5 13 13 5 5 10 10 5 5 29 29 6 6 30 30 7 7 31 31 12 12 18 18 12 12 15 15 2 2 14 14 11 11 33 33 14 14 35 35 15 15 36 36 18 18 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">4 4 4 10 10 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="110">3 6 22 6 7 14 19 1 6 22 1 6 22 1 6 22 7 11 7 11 7 11 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 10 12 10 12 10 12 10 13 10 13 16 29 16 29 2 7 2 7 14 30 14 30 2 6 2 6 17 31 17 31 17 33 17 33 15 18 15 18 16 34 16 34 2 19 2 19 20 35 20 35 21 36 21 36 13 34 13 34 21 37 21 37 20 38 20 38 19 38 19 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="110">-64.9111 58.9511 177.7157 -0.3081 179.7478 -0.2203 179.8396 71.6985 -50.596 -176.2755 -50.9028 -173.1973 61.1232 -169.9997 67.7057 -57.9737 34.7951 -147.2756 154.3158 -27.755 -84.0891 93.8402 179.5923 -60.2021 58.4947 58.5477 178.7533 -62.5499 -61.9429 58.2626 176.9594 -60.1806 60.6545 -179.5011 59.3023 -179.8627 -60.0183 -177.5977 -56.7626 63.0818 -87.7891 90.7027 35.3114 -146.1968 160.0289 -21.4793 -0.8079 178.9173 -178.7822 0.943 -178.9614 0.9162 -1.0085 178.8691 179.3484 -0.7076 0.8144 -179.2415 -179.2536 0.4765 -0.7659 178.9642 161.8319 -18.1141 -17.8932 162.1608 -0.2582 -179.7826 179.467 -0.0574 0.3818 -179.7139 -179.4967 0.4076 0.2665 -179.7597 -179.4698 0.5041 -0.3799 179.9323 179.1418 -0.546 0.246 -179.8147 -179.7289 0.2104 179.8832 -0.1932 -0.1433 179.7804 179.8048 -0.1985 -0.1367 179.86 0.3223 -179.9909 -179.5818 0.1051 0.0011 179.9706 -179.9207 0.0487 -0.0067 -179.9794 179.9967 0.024 0.0759 -179.9509 -179.8942 0.079</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">228</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 12880 NPrTT= 66195 LenC2= 11574 LenP2D= 37876.</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= 244 RedAO= T EigKep= 3.75D-04 NBF= 244</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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 6 out of a maximum of 228</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="108">0.00253 0.00324 0.00675 0.01049 0.01187 0.01281 0.01451 0.01503 0.01697 0.01708 0.01733 0.01747 0.01841 0.01934 0.01945 0.02078 0.02078 0.02084 0.02093 0.02093 0.02105 0.02124 0.02127 0.02160 0.02166 0.02205 0.02276 0.04039 0.04571 0.05312 0.05374 0.05414 0.05565 0.05619 0.05813 0.07638 0.08109 0.11512 0.14160 0.15111 0.15723 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16034 0.16039 0.16246 0.17086 0.17318 0.20874 0.21924 0.22001 0.22080 0.22570 0.22931 0.23674 0.24496 0.24827 0.25030 0.25197 0.25498 0.28448 0.29208 0.30164 0.31462 0.32114 0.32802 0.33762 0.33983 0.34064 0.34214 0.34332 0.34342 0.34387 0.34616 0.34698 0.34774 0.34813 0.34898 0.34912 0.34932 0.35007 0.35326 0.35978 0.38141 0.38788 0.39447 0.40219 0.40492 0.41506 0.41844 0.44670 0.45425 0.45731 0.46078 0.46711 0.48538 0.49522 0.50014 0.51134 0.55903</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.39234783D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00078000 0.00000041</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000052 0.00000045</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="222">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="222">2.80646 1.87737 2.55823 2.61764 2.94859 2.91655 2.92477 2.95006 2.86863 2.08766 2.70610 2.67479 2.73463 2.63140 2.80945 2.68223 2.08750 2.08921 2.08375 2.08610 2.09150 2.08703 2.67001 2.06781 2.70602 2.07315 2.65984 2.06763 2.74230 2.70398 2.70597 2.67394 2.07095 2.07006 2.64138 2.07257 2.64082 2.06801 2.70657 2.07007 2.07037 1.88914 2.06971 1.89383 1.89979 1.89764 1.97749 1.89608 1.89767 1.95209 1.91868 1.79565 1.95742 1.90425 1.92927 2.08436 2.13149 2.06580 2.06874 2.13965 2.07304 2.09862 2.09563 2.08893 1.94501 1.91344 1.94717 1.87343 1.90467 1.87744 1.95652 1.92631 1.91894 1.88933 1.88345 1.88740 2.14199 2.06612 2.07493 2.11704 2.08813 2.07802 2.09912 2.09460 2.08936 2.10669 2.05469 2.12180 2.04577 2.15543 2.08197 2.13660 2.06773 2.07885 2.09444 2.09103 2.09771 2.08659 2.09765 2.09893 2.10136 2.07917 2.10264 2.10058 2.05441 2.12819 2.09991 2.09689 2.08638 2.10370 2.09459 2.08490 -1.14585 1.04062 3.09593 0.01211 3.13550 0.00202 3.13981 1.22992 -0.93498 -3.07848 -0.92933 -3.09423 1.04545 -2.99393 1.12435 -1.01915 0.66534 -2.53697 2.77733 -0.42498 -1.39498 1.68590 -3.04100 -0.96950 1.10834 1.13356 -3.07812 -1.00028 -0.97642 1.09508 -3.11027 -1.05630 1.05121 3.13188 1.00160 3.10912 -1.09341 -3.12224 -1.01473 1.06593 -1.51250 1.56460 0.67091 -2.53518 2.80020 -0.40589 -0.08107 3.06286 3.11895 -0.02031 -3.06879 0.07314 0.01270 -3.12855 3.06360 -0.05969 -0.01600 -3.13929 -3.07162 0.05517 0.00532 3.13211 2.90354 -0.25555 -0.24038 2.88372 0.01275 -3.12789 -3.12652 0.01602 0.00274 -3.13844 -3.13919 0.00281 0.00761 -3.14046 -3.11922 0.01589 0.00295 3.13893 -3.13963 -0.00365 -0.01179 3.13363 3.13600 -0.00177 -3.13340 0.00467 0.00159 3.13965 -3.13708 0.00280 0.00085 3.14072 -0.01070 3.13650 3.13048 -0.00551 -0.00046 3.14021 -3.13848 0.00219 0.00028 3.14155 -3.13952 0.00175 -0.00049 3.14143 -3.14117 0.00075</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="222">0.00052 -0.00003 -0.00011 -0.00003 -0.00023 0.00010 -0.00016 0.00011 -0.00012 -0.00001 -0.00004 0.00008 0.00001 0.00002 -0.00002 -0.00001 -0.00005 0.00002 0.00006 0.00008 -0.00001 0.00002 -0.00003 -0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00017 0.00012 0.00010 0.00000 0.00001 0.00000 -0.00011 0.00001 -0.00009 -0.00002 0.00013 0.00000 0.00002 -0.00002 0.00010 0.00039 -0.00017 -0.00014 0.00014 -0.00018 -0.00005 0.00012 -0.00041 -0.00002 0.00034 -0.00018 0.00012 0.00019 -0.00016 -0.00001 0.00015 -0.00017 0.00000 0.00009 0.00000 -0.00009 0.00031 -0.00007 -0.00011 0.00000 -0.00012 -0.00002 -0.00015 0.00014 0.00012 -0.00001 -0.00016 0.00005 -0.00007 0.00007 0.00002 0.00000 0.00010 -0.00010 -0.00002 0.00009 -0.00007 0.00002 0.00020 -0.00023 0.00003 -0.00004 0.00001 -0.00003 0.00000 0.00004 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00004 -0.00002 -0.00011 0.00013 -0.00004 -0.00002 0.00006 0.00000 0.00016 -0.00015 0.00001 0.00014 -0.00015 0.00099 0.00122 0.00116 -0.00055 0.00056 -0.00016 -0.00001 0.00109 0.00127 0.00102 0.00078 0.00097 0.00072 0.00101 0.00120 0.00095 -0.00129 -0.00092 -0.00115 -0.00077 -0.00125 -0.00087 0.00150 0.00165 0.00151 0.00104 0.00119 0.00105 0.00121 0.00136 0.00122 0.00009 0.00008 0.00031 0.00038 0.00037 0.00060 0.00040 0.00039 0.00062 -0.00050 -0.00081 -0.00040 -0.00071 -0.00032 -0.00062 0.00044 0.00054 0.00008 0.00018 -0.00041 -0.00046 -0.00003 -0.00008 0.00061 -0.00050 0.00091 -0.00020 -0.00024 -0.00010 -0.00054 -0.00040 -0.00050 0.00056 -0.00061 0.00046 -0.00014 -0.00014 -0.00004 -0.00004 -0.00016 -0.00017 -0.00011 -0.00012 -0.00010 0.00004 -0.00025 -0.00011 -0.00005 -0.00025 -0.00005 -0.00025 0.00048 0.00034 0.00034 0.00020 -0.00025 -0.00022 -0.00010 -0.00007 -0.00029 -0.00024 -0.00016 -0.00010 0.00020 0.00040 0.00021 0.00041 -0.00003 0.00002 -0.00006 -0.00001 0.00002 0.00001 -0.00004 -0.00005 0.00007 0.00009 0.00002 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="222">2.80698 1.87734 2.55812 2.61761 2.94836 2.91665 2.92461 2.95017 2.86851 2.08765 2.70606 2.67486 2.73465 2.63141 2.80943 2.68222 2.08745 2.08923 2.08381 2.08619 2.09149 2.08705 2.66997 2.06779 2.70605 2.07313 2.65985 2.06761 2.74214 2.70410 2.70607 2.67394 2.07096 2.07007 2.64127 2.07258 2.64073 2.06800 2.70671 2.07007 2.07038 1.88911 2.06982 1.89422 1.89962 1.89750 1.97762 1.89590 1.89762 1.95221 1.91827 1.79563 1.95776 1.90406 1.92938 2.08455 2.13133 2.06579 2.06889 2.13948 2.07304 2.09871 2.09563 2.08884 1.94531 1.91337 1.94706 1.87343 1.90455 1.87742 1.95638 1.92645 1.91906 1.88931 1.88328 1.88746 2.14193 2.06619 2.07495 2.11704 2.08823 2.07792 2.09910 2.09470 2.08929 2.10672 2.05490 2.12157 2.04580 2.15540 2.08198 2.13657 2.06772 2.07889 2.09446 2.09105 2.09768 2.08656 2.09764 2.09897 2.10134 2.07906 2.10278 2.10054 2.05439 2.12825 2.09991 2.09704 2.08623 2.10371 2.09473 2.08475 -1.14486 1.04183 3.09708 0.01157 3.13605 0.00186 3.13980 1.23101 -0.93371 -3.07746 -0.92855 -3.09327 1.04617 -2.99292 1.12555 -1.01820 0.66405 -2.53789 2.77618 -0.42575 -1.39623 1.68503 -3.03950 -0.96785 1.10985 1.13460 -3.07693 -0.99923 -0.97521 1.09644 -3.10904 -1.05621 1.05129 3.13219 1.00198 3.10949 -1.09281 -3.12184 -1.01434 1.06655 -1.51300 1.56379 0.67051 -2.53589 2.79989 -0.40651 -0.08064 3.06340 3.11903 -0.02012 -3.06921 0.07268 0.01267 -3.12863 3.06421 -0.06019 -0.01509 -3.13949 -3.07186 0.05507 0.00478 3.13171 2.90304 -0.25499 -0.24099 2.88417 0.01260 -3.12803 -3.12656 0.01599 0.00258 -3.13861 -3.13930 0.00269 0.00751 -3.14042 -3.11947 0.01578 0.00290 3.13868 -3.13969 -0.00390 -0.01131 3.13396 3.13634 -0.00157 -3.13365 0.00444 0.00148 3.13957 -3.13737 0.00256 0.00069 3.14062 -0.01050 3.13690 3.13068 -0.00510 -0.00049 3.14023 -3.13854 0.00218 0.00031 3.14156 -3.13955 0.00170 -0.00042 3.14152 -3.14114 0.00079</array>
                     </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">0.000111 0.000016 0.004300 0.000780</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">-2.836079e-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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">4 32 10 15 4 5 8 9 6 22 7 11 10 12 10 13 23 24 25 26 27 28 16 29 14 30 17 31 15 18 19 17 33 34 20 35 21 36 21 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.4851 0.9935 1.3538 1.3852 1.5603 1.5434 1.5477 1.5611 1.518 1.1047 1.432 1.4154 1.4471 1.3925 1.4867 1.4194 1.1047 1.1056 1.1027 1.1039 1.1068 1.1044 1.4129 1.0942 1.432 1.0971 1.4075 1.0941 1.4512 1.4309 1.4319 1.415 1.0959 1.0954 1.3978 1.0968 1.3975 1.0943 1.4323 1.0954 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">4 10 4 4 4 5 5 8 1 1 1 3 3 6 3 3 7 4 4 10 5 5 10 3 3 3 23 23 24 3 3 3 26 26 27 2 2 6 5 5 16 6 6 14 7 7 17 12 12 15 2 2 14 11 11 17 13 13 16 14 14 20 15 15 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">32 15 5 8 9 8 9 9 3 6 22 6 22 22 7 11 11 10 12 12 10 13 13 23 24 25 24 25 25 26 27 28 27 28 28 6 7 7 16 29 29 14 30 30 17 31 31 15 18 18 14 19 19 17 33 33 16 34 34 20 35 35 21 36 36 21 37 37 20 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">108.2395 118.5857 108.5085 108.8501 108.7266 113.3016 108.6375 108.7285 111.8464 109.932 102.8832 112.152 109.1053 110.5389 119.4249 122.1251 118.3615 118.5299 122.593 118.7764 120.2421 120.0708 119.687 111.4407 109.632 111.5646 107.3397 109.1293 107.5695 112.1006 110.3694 109.9472 108.2504 107.9135 108.1403 122.7272 118.3799 118.8848 121.2975 119.6408 119.0617 120.2709 120.0119 119.7117 120.7046 117.7253 121.5701 117.214 123.4971 119.2879 122.4181 118.472 119.1095 120.0028 119.8074 120.1898 119.5526 120.1868 120.2599 120.3991 119.1279 120.4727 120.3545 117.7092 121.9363 120.3161 120.1429 119.541 120.5328 120.0112 119.4559</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="109">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">32 32 32 15 15 10 10 5 5 5 8 8 8 9 9 9 4 4 8 8 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 8 8 8 1 1 3 3 22 22 3 3 11 11 3 3 7 7 4 4 12 12 4 4 10 10 5 5 13 13 5 5 10 10 5 5 29 29 6 6 30 30 7 7 31 31 12 12 18 18 12 12 15 15 2 2 14 14 11 11 33 33 14 14 35 35 15 15 36 36 18 18 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">4 4 4 10 10 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="109">3 6 22 6 7 14 19 1 6 22 1 6 22 1 6 22 7 11 7 11 7 11 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 10 12 10 12 10 12 10 13 10 13 16 29 16 29 2 7 2 7 14 30 14 30 2 6 2 6 17 31 17 31 17 33 17 33 15 18 15 18 16 34 16 34 2 19 2 19 20 35 20 35 21 36 21 36 13 34 13 34 21 37 21 37 20 38 20 38 19 38 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="109">-65.6523 59.623 177.3836 0.6941 179.6507 0.1156 179.8978 70.4694 -53.5705 -176.3838 -53.2467 -177.2865 59.9001 -171.5398 64.4204 -58.393 38.1211 -145.3576 159.1291 -24.3497 -79.9264 96.5948 -174.2365 -55.5483 63.503 64.9485 -176.3633 -57.312 -55.9446 62.7436 -178.2052 -60.5216 60.2302 179.4432 57.3876 178.1394 -62.6476 -178.8914 -58.1396 61.0734 -86.6597 89.6447 38.4405 -145.2551 160.4398 -23.2559 -4.6452 175.4887 178.7026 -1.1634 -175.8289 4.1905 0.7278 -179.2527 175.5314 -3.4202 -0.9164 -179.868 -175.9907 3.1611 0.3049 179.4567 166.3607 -14.6418 -13.7727 165.2248 0.7304 -179.2151 -179.1364 0.9181 0.1569 -179.8196 -179.8625 0.161 0.4361 -179.9354 -178.7182 0.9103 0.1688 179.8476 -179.8878 -0.209 -0.6756 179.5435 179.6796 -0.1013 -179.5304 0.2673 0.0908 179.8885 -179.7412 0.1606 0.0484 179.9502 -0.6133 179.7081 179.3631 -0.3154 -0.0265 179.9207 -179.8214 0.1258 0.0163 179.9975 -179.8812 0.1 -0.0282 179.9905 -179.9757</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.280214"
                                 y3="-2.018892"
                                 z3="1.775109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.082776"
                                 y3="1.225382"
                                 z3="-0.08676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.190125"
                                 y3="-1.410239"
                                 z3="-0.43748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.960281"
                                 y3="-1.928594"
                                 z3="0.380649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.419505"
                                 y3="0.069896"
                                 z3="-0.150862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.249832"
                                 y3="-1.045761"
                                 z3="0.202768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.317663"
                                 y3="0.925025"
                                 z3="0.079989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.396099"
                                 y3="-2.276503"
                                 z3="-0.047927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.894438"
                                 y3="-1.565121"
                                 z3="-1.938879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.059235"
                                 y3="0.380578"
                                 z3="0.061365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.709362"
                                 y3="0.614732"
                                 z3="-0.153364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.524598"
                                 y3="-1.553571"
                                 z3="0.201899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.529426"
                                 y3="2.292077"
                                 z3="0.321231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.640396"
                                 y3="-0.6741"
                                 z3="0.0457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.376836"
                                 y3="0.717588"
                                 z3="-0.099286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.912913"
                                 y3="1.976483"
                                 z3="0.088697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.823447"
                                 y3="2.816658"
                                 z3="0.329721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.99432"
                                 y3="-1.128743"
                                 z3="0.029772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.467185"
                                 y3="1.634746"
                                 z3="-0.262547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.022054"
                                 y3="-0.232155"
                                 z3="-0.126408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.754324"
                                 y3="1.161986"
                                 z3="-0.274581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.744889"
                                 y3="-2.992551"
                                 z3="0.12542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.307788"
                                 y3="-1.974268"
                                 z3="-0.573498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.221381"
                                 y3="-3.333021"
                                 z3="-0.281301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.587865"
                                 y3="-2.219318"
                                 z3="1.033023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.009922"
                                 y3="-0.989655"
                                 z3="-2.239785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.72153"
                                 y3="-2.61035"
                                 z3="-2.213962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.73408"
                                 y3="-1.202337"
                                 z3="-2.543804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.570462"
                                 y3="-0.025377"
                                 z3="-0.347871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.707606"
                                 y3="-2.622436"
                                 z3="0.323136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.671189"
                                 y3="2.947782"
                                 z3="0.495428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.460621"
                                 y3="-1.128506"
                                 z3="2.148545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.924194"
                                 y3="2.38125"
                                 z3="0.087299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.979329"
                                 y3="3.877133"
                                 z3="0.51858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.190309"
                                 y3="-2.194079"
                                 z3="0.144736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.237533"
                                 y3="2.695397"
                                 z3="-0.37387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.058115"
                                 y3="-0.567586"
                                 z3="-0.13956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.596004"
                                 y3="1.843749"
                                 z3="-0.397222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                        </bondArray>
                        <formula concise="C19H17NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.20939999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H17NO/c1-19(2)15-9-5-4-8-13(15)17-14(18(19)21)11-12-7-3-6-10-16(12)20-17/h3-11,18,21H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,20,17,16,21,18,13,11,19,12,14,7,6,5,15,10,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:38ON2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s3;s3;s2s6s7;s5;s6;s7;s12;s2s14;s11;s13s16;s14;s15;s18;s19s20;s4;s8;s8;s8;s9;s9;s9;s11;s12;s13;s1;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 4.424431 0.000000 2.468592 4.216798 0.000000 1.433537 3.786835 1.565421 0.000000 3.061108 3.688527 1.524980 2.530968 0.000000 2.400059 2.436332 2.548755 1.508446 2.914636 0.000000 3.397276 2.424897 2.546060 2.891584 1.413716 2.521133 0.000000 2.804780 5.685510 1.535102 2.497584 2.543604 3.856214 3.819167 0.000000 3.791686 4.481189 1.538057 2.526850 2.479109 3.074781 3.257196 2.517290 0.000000 3.238595 1.335392 2.918132 2.544333 2.507133 1.445948 1.480749 4.360202 3.406400 0.000000 4.068875 4.831347 2.547413 3.783005 1.400208 4.308049 2.423006 2.910067 3.351682 3.781965 0.000000 3.249382 2.828623 3.772071 2.519368 4.279724 1.372188 3.773162 4.979789 4.033965 2.430632 5.676450 0.000000 4.556350 2.850946 3.836575 4.259286 2.439918 3.784304 1.404234 4.949007 4.485455 2.499040 2.791209 4.912261 0.000000 4.491158 2.460032 4.910122 3.827639 5.118082 2.424376 4.269029 6.246258 5.029631 2.788366 6.482294 1.429291 5.124601 0.000000 4.937175 1.390181 5.049669 4.285903 4.840150 2.779349 3.704658 6.503384 5.180603 2.347479 6.087307 2.444419 4.232580 1.423826 0.000000 5.073274 5.054883 3.835981 4.904375 2.433666 5.145427 2.800172 4.286450 4.552830 4.280843 1.397996 6.483874 2.415509 7.069179 6.417250 0.000000 5.277619 4.238419 4.342390 5.098176 2.817593 4.937554 2.430643 5.139148 5.020915 3.783696 2.422126 6.166096 1.396334 6.489965 5.624330 1.396754 0.000000 5.626658 3.746008 6.208456 5.030999 6.527367 3.749400 5.695406 7.479417 6.224426 4.214729 7.900630 2.511898 6.503747 1.428308 2.458017 8.495307 7.882773 0.000000 6.327631 2.425672 6.427106 5.719576 6.092155 4.213430 4.849310 7.902443 6.465001 3.645817 7.249495 3.762276 5.073362 2.471713 1.434118 7.396351 6.428044 2.828461 0.000000 6.821054 4.200464 7.314381 6.238858 7.447727 4.852259 6.447765 8.663188 7.273219 5.004026 8.772432 3.753149 7.035199 2.428422 2.810681 9.206410 8.429425 1.372771 2.433407 0.000000 7.122841 3.676895 7.407311 6.529757 7.257533 5.039093 6.086945 8.848953 7.376519 4.771511 8.482226 4.246459 6.412302 2.818241 2.425009 8.713000 7.779829 2.432627 1.371267 1.427327 0.000000 1.988984 4.601776 2.215688 1.115141 3.501321 2.187566 3.959487 2.751670 2.760498 3.468244 4.677426 2.688324 5.346133 4.103867 4.853946 5.893134 6.173253 5.093430 6.269287 6.398503 6.903732 0.000000 3.831990 6.287516 2.195706 3.481133 2.814754 4.715571 4.215898 1.094873 2.802842 5.001924 2.690269 5.898725 5.169288 7.095851 7.221853 4.025278 5.096278 8.366830 8.577405 9.501621 9.594129 3.770893 0.000000 3.118315 6.272372 2.187458 2.742839 3.498552 4.185117 4.678208 1.096002 2.762936 4.966959 3.979855 5.091585 5.904870 6.444938 6.912351 5.367117 6.192758 7.551288 8.331625 8.808722 9.155163 2.532658 1.764049 0.000000 2.432307 5.910563 2.184185 2.722923 2.829691 4.098107 3.993618 1.099317 3.482509 4.583112 3.074754 5.222190 5.009641 6.492591 6.744272 4.313021 5.141986 7.725632 8.142852 8.912003 9.095887 3.082879 1.777427 1.761276 0.000000 4.153524 3.731125 2.195011 2.784016 2.733710 2.748853 3.023583 3.486267 1.097303 2.883735 3.770171 3.564213 4.195051 4.318314 4.355060 4.758903 4.937535 5.496606 5.553507 6.436218 6.458956 3.110632 3.823859 3.770620 4.343862 0.000000 4.056756 5.205954 2.194479 2.788601 3.453588 3.489239 4.233698 2.758141 1.094565 4.158592 4.312620 4.182166 5.522490 5.280297 5.687146 5.580630 6.094010 6.316680 6.982236 7.449135 7.741344 2.563711 3.128011 2.550879 3.765504 1.770227 0.000000 4.629633 5.147745 2.185340 3.496604 2.728316 4.058559 3.662813 2.796695 1.096606 4.134626 3.157074 5.079231 4.676596 5.989120 5.981910 4.292389 4.941402 7.204171 7.190887 8.181850 8.174080 3.779749 2.637146 3.145822 3.815349 1.763628 1.765376 0.000000 4.393959 5.795833 2.755336 4.145646 2.162060 4.957784 3.415703 2.556690 3.473215 4.665444 1.090443 6.307724 3.881519 7.250670 6.991333 2.151838 3.404167 8.643814 8.207744 9.597300 9.400364 4.864477 1.979414 3.572808 2.772317 4.145674 4.275605 3.095102 0.000000 3.376323 3.919711 4.152140 2.757235 4.950391 2.150697 4.668603 5.128856 4.382847 3.435658 6.328495 1.091175 5.884795 2.177862 3.432502 7.266034 7.079140 2.747042 4.643570 4.111095 4.895059 2.488134 6.116293 5.016492 5.358027 4.076702 4.265675 5.473993 6.827086 0.000000 5.164915 2.526262 4.708485 4.886286 3.428779 4.108809 2.163808 5.917223 5.271478 2.704157 3.885170 5.016953 1.094013 4.928172 3.823337 3.408464 2.162606 6.213040 4.407349 6.550702 5.763521 5.952302 6.212409 6.823142 5.957762 4.806198 6.271909 5.542196 4.975456 6.059346 0.000000 0.982236 4.123863 2.701680 2.003980 2.764579 2.592015 2.918279 3.144592 4.133505 2.990588 3.659850 3.589101 3.878685 4.631067 4.815276 4.460680 4.552992 5.851972 6.142654 6.928487 7.052903 2.842529 4.028795 3.723481 2.638073 4.413598 4.614694 4.862642 4.137644 3.949887 4.469018 0.000000 5.957226 6.119642 4.703819 5.862885 3.416511 6.207115 3.889436 4.903878 5.372026 5.370095 2.157388 7.555320 3.403987 8.158426 7.490502 1.089278 2.159048 9.584532 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7.453932 8.268499 5.577261 4.012167 6.561819 8.180779 6.390801 5.008364 0.000000 7.721614 5.288811 8.296522 7.168043 8.501562 5.837978 7.528492 9.607859 8.214361 6.076672 9.838784 4.652047 8.121624 3.424393 3.899373 10.292997 9.516064 2.145418 3.402692 1.089086 2.170143 7.227139 10.469909 9.683841 9.856374 7.385542 8.306558 9.137067 10.644437 4.833573 7.618698 7.879178 11.373575 10.092773 2.492991 4.319449 0.000000 8.180550 4.565960 8.438831 7.603981 8.213138 6.106620 6.990749 9.897293 8.372803 5.745170 9.389344 5.336392 7.175578 3.907859 3.423455 9.522250 8.506595 3.403443 2.143290 2.170746 1.090077 7.991863 10.615716 10.225393 10.143844 7.420342 8.757046 9.125610 10.336977 5.965347 6.425996 8.069150 10.545057 8.860569 4.309728 2.507635 2.468699 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6264978 0.2210633 0.1783399</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-9.92288 -9.92039 -9.91981 -9.91846 -9.91528 -9.91364 -9.91190 -9.91139 -9.91089 -9.90636 -9.90601 -9.90271 -9.90237 -9.90065 -9.88382 -9.87836 -0.94509 -0.87521 -0.79990 -0.78142 -0.75659 -0.73656 -0.71115 -0.68586 -0.67167 -0.67056 -0.62470 -0.62023 -0.59483 -0.57080 -0.56100 -0.54880 -0.53711 -0.50518 -0.48533 -0.47286 -0.46921 -0.44612 -0.42806 -0.42258 -0.41267 -0.40192 -0.39774 -0.39483 -0.38826 -0.38328 -0.37763 -0.36884 -0.36530 -0.35601 -0.34356 -0.33329 -0.33003 -0.32733 -0.32028 -0.31501 -0.31074 -0.30512 -0.29114 -0.28820 -0.28132 -0.27174 -0.25090 -0.22955 -0.22183 -0.21412 -0.20728 -0.20257</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="171">-0.08963 -0.06378 -0.03708 -0.02755 -0.01246 0.03639 0.06568 0.08648 0.09768 0.10089 0.10349 0.10877 0.11221 0.11963 0.12318 0.13105 0.13329 0.13533 0.14435 0.14581 0.15063 0.15392 0.16433 0.17317 0.17551 0.18057 0.18784 0.19267 0.19815 0.20367 0.21197 0.21390 0.21966 0.22800 0.23383 0.23903 0.24417 0.24925 0.25520 0.26150 0.26892 0.27429 0.28092 0.28917 0.29070 0.29856 0.30890 0.31126 0.32148 0.32504 0.33076 0.33549 0.34263 0.34548 0.34848 0.35156 0.35984 0.36662 0.36680 0.37412 0.37589 0.38118 0.38488 0.39293 0.39698 0.40052 0.40511 0.40794 0.41385 0.42696 0.42750 0.43465 0.43534 0.44162 0.45265 0.46422 0.47295 0.47509 0.48109 0.49792 0.50191 0.51489 0.51874 0.54406 0.54626 0.55321 0.57081 0.57422 0.58504 0.59154 0.60861 0.61415 0.62107 0.63687 0.64261 0.65117 0.66259 0.67105 0.68173 0.69663 0.71027 0.71633 0.72342 0.73565 0.75111 0.79225 0.80274 0.83609 0.86306 0.87663 0.88451 0.90553 0.91544 0.92916 0.94669 0.95697 0.96879 0.97400 0.98436 0.99231 1.00071 1.00594 1.02332 1.03310 1.04488 1.08533 1.08747 1.10249 1.11604 1.13499 1.14767 1.15240 1.16629 1.16998 1.19262 1.21403 1.22023 1.24858 1.25337 1.26351 1.29722 1.31663 1.32020 1.37284 1.38989 1.46638 1.47286 1.49855 1.53342 1.76646 22.28429 22.41114 22.49088 22.53605 22.56530 22.58849 22.59205 22.61480 22.65178 22.65680 22.67942 22.68662 22.69432 22.71451 22.73716 22.75287 22.78272 22.80356 22.82044 31.58347 41.54140</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="244">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="244">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="244">-18.75785 -13.99566 -9.95680 -9.94863 -9.94237 -9.92288 -9.92039 -9.91981 -9.91846 -9.91528 -9.91364 -9.91190 -9.91139 -9.91089 -9.90636 -9.90601 -9.90271 -9.90237 -9.90065 -9.88382 -9.87836 -0.94509 -0.87521 -0.79990 -0.78142 -0.75659 -0.73656 -0.71115 -0.68586 -0.67167 -0.67056 -0.62470 -0.62023 -0.59483 -0.57080 -0.56100 -0.54880 -0.53711 -0.50518 -0.48533 -0.47286 -0.46921 -0.44612 -0.42806 -0.42258 -0.41267 -0.40192 -0.39774 -0.39483 -0.38826 -0.38328 -0.37763 -0.36884 -0.36530 -0.35601 -0.34356 -0.33329 -0.33003 -0.32733 -0.32028 -0.31501 -0.31074 -0.30512 -0.29114 -0.28820 -0.28132 -0.27174 -0.25090 -0.22955 -0.22183 -0.21412 -0.20728 -0.20257 -0.08963 -0.06378 -0.03708 -0.02755 -0.01246 0.03639 0.06568 0.08648 0.09768 0.10089 0.10349 0.10877 0.11221 0.11963 0.12318 0.13105 0.13329 0.13533 0.14435 0.14581 0.15063 0.15392 0.16433 0.17317 0.17551 0.18057 0.18784 0.19267 0.19815 0.20367 0.21197 0.21390 0.21966 0.22800 0.23383 0.23903 0.24417 0.24925 0.25520 0.26150 0.26892 0.27429 0.28092 0.28917 0.29070 0.29856 0.30890 0.31126 0.32148 0.32504 0.33076 0.33549 0.34263 0.34548 0.34848 0.35156 0.35984 0.36662 0.36680 0.37412 0.37589 0.38118 0.38488 0.39293 0.39698 0.40052 0.40511 0.40794 0.41385 0.42696 0.42750 0.43465 0.43534 0.44162 0.45265 0.46422 0.47295 0.47509 0.48109 0.49792 0.50191 0.51489 0.51874 0.54406 0.54626 0.55321 0.57081 0.57422 0.58504 0.59154 0.60861 0.61415 0.62107 0.63687 0.64261 0.65117 0.66259 0.67105 0.68173 0.69663 0.71027 0.71633 0.72342 0.73565 0.75111 0.79225 0.80274 0.83609 0.86306 0.87663 0.88451 0.90553 0.91544 0.92916 0.94669 0.95697 0.96879 0.97400 0.98436 0.99231 1.00071 1.00594 1.02332 1.03310 1.04488 1.08533 1.08747 1.10249 1.11604 1.13499 1.14767 1.15240 1.16629 1.16998 1.19262 1.21403 1.22023 1.24858 1.25337 1.26351 1.29722 1.31663 1.32020 1.37284 1.38989 1.46638 1.47286 1.49855 1.53342 1.76646 22.28429 22.41114 22.49088 22.53605 22.56530 22.58849 22.59205 22.61480 22.65178 22.65680 22.67942 22.68662 22.69432 22.71451 22.73716 22.75287 22.78272 22.80356 22.82044 31.58347 41.54140</array>
                     <matrix cols="244"
                             dataType="xsd:double"
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                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.1948 -0.5479 -12.6469 -4.0521 1.0426 6.0416</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">64.7925 34.3520 9.0058 20.0581 19.2326 -6.1606 1.2473 11.3118 -7.9615 -13.5626</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5258.4497 -1838.6949 -482.6365 -71.3590 2.9204 -101.9901 45.3682 12.9786 3.3962 -1208.2714 -1164.9674 -464.8511 -7.3298 10.2679 -5.7285</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.282937"
                                 y3="-2.000526"
                                 z3="1.850644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 id="a33"
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                           <atom elementType="H"
                                 id="a34"
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                                 z3="0.43665">
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                                 id="a35"
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                                 y3="-2.216096"
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                                 y3="2.712218"
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                                 z3="-0.328249">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                        </bondArray>
                        <formula concise="C19H17NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.20939999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H17NO/c1-19(2)15-9-5-4-8-13(15)17-14(18(19)21)11-12-7-3-6-10-16(12)20-17/h3-11,18,21H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,20,17,16,21,18,13,11,19,12,14,7,6,5,15,10,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:38ON2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s3;s3;s2s6s7;s5;s6;s7;s12;s2s14;s11;s13s16;s14;s15;s18;s19s20;s4;s8;s8;s8;s9;s9;s9;s11;s12;s13;s1;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.438733 3.947519 4.152814 2.779121 4.965920 2.161186 4.684571 5.149565 4.346763 3.446622 6.358818 1.097065 5.919030 2.193474 3.463846 7.310596 7.124753 2.775892 4.670681 4.164367 4.942103 2.487725 6.104314 4.956963 5.478604 4.054614 4.180786 5.448345 6.856694 0.000000 5.211498 2.470481 4.725932 4.885727 3.446028 4.102109 2.157955 5.990086 5.239634 2.684277 3.909413 5.014935 1.094140 4.919620 3.771217 3.442690 2.188795 6.204772 4.350305 6.542618 5.739631 5.929561 6.322101 6.857596 6.063594 4.732248 6.237065 5.533324 5.003633 6.063820 0.000000 0.993459 4.119781 2.740375 2.028817 2.752684 2.630122 2.928124 3.258013 4.182332 2.999298 3.635875 3.641760 3.914396 4.659999 4.809396 4.463232 4.585667 5.887784 6.120289 6.965635 7.064036 2.872542 4.189703 3.781596 2.815658 4.451379 4.652445 4.910622 4.093390 4.007118 4.498560 0.000000 5.984446 6.166058 4.764613 5.887990 3.452423 6.247359 3.926051 4.991784 5.465532 5.412523 2.176390 7.614450 3.434124 8.223328 7.531596 1.095898 2.182372 9.651592 8.473908 10.365767 9.832745 6.827627 4.637379 6.088961 4.879684 5.735705 6.471858 5.069339 2.489197 8.360528 4.356086 5.342901 0.000000 6.333149 4.899424 5.492103 6.187332 3.951226 5.937209 3.449057 6.305761 6.107463 4.687002 3.443178 7.114687 2.175236 7.293254 6.255522 2.182736 1.095430 8.643407 6.865989 9.061485 8.259658 7.259427 6.277589 7.363489 6.241978 5.930438 7.200004 5.989384 4.338772 8.069463 2.531206 5.525897 2.518094 0.000000 5.786167 4.663971 6.502969 5.221607 7.050852 4.148309 6.374275 7.654583 6.472497 4.905623 8.460033 2.765141 7.320697 2.185885 3.478318 9.188446 8.684475 1.096758 3.944517 2.170590 3.453337 5.044191 8.561183 7.496799 7.990358 5.864797 6.344818 7.519476 9.115096 2.566698 7.095553 6.155154 10.279570 9.467112 0.000000 6.876883 2.613028 6.853431 6.308786 6.280770 4.836798 4.913492 8.364395 6.894382 3.962896 7.297230 4.628470 4.809735 3.465284 2.169176 7.226534 6.090892 3.941849 1.094345 3.462266 2.183671 6.968598 8.948955 8.853368 8.632333 5.965352 7.519900 7.534185 8.326327 5.604040 3.937857 6.522568 8.213703 6.366749 5.038572 0.000000 7.781166 5.328489 8.364944 7.231037 8.574797 5.888902 7.579084 9.691971 8.256673 6.122363 9.921812 4.682615 8.165362 3.449330 3.944048 10.371456 9.572004 2.165981 3.441837 1.095436 2.190540 7.278311 10.527483 9.693945 10.021898 7.434787 8.313619 9.204012 10.738355 4.882771 7.620880 7.919357 11.458801 10.144550 2.504038 4.362160 0.000000 8.218522 4.583187 8.511374 7.658079 8.279279 6.151602 7.023601 9.988488 8.433207 5.778792 9.459017 5.370876 7.183086 3.940271 3.448954 9.574787 8.523792 3.439790 2.164435 2.189742 1.095591 8.037820 10.695828 10.256467 10.292173 7.482191 8.796175 9.218430 10.423103 6.021987 6.387084 8.071576 10.603966 8.864208 4.349601 2.524404 2.511119 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6138609 0.2181189 0.1756937</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= 237 237 238 238 238 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 12880 NPrTT= 66195 LenC2= 11551 LenP2D= 37731.</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= 244 RedAO= T EigKep= 3.88D-04 NBF= 244</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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= 236 236 237 237 237 MxSgAt= 38 MxSgA2= 38.</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">-862.736519122101</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.837537052195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101017930094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.016072238047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.178535185852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.038432865760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022360627714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.054786080126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016353214366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.057124653207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002338573081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.057183963962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059310755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.057198310191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014346228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.057202234942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003924751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.057231163633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028928691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.057231149144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000014490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.057231496674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000347531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.057231662264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000165590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.057231690234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.057231691340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.057231691381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.057231691389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.057231691390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-863.057231691</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.594647355037e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.202140099371e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.882110358872e+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=454274097.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200162 IEndB=      200162 NGot=   939524096 MDV=   492602940</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602940 LenY=   492542963</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=  29890 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">8.26600770e-02 -1.86139530e-01 -3.26905147e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004271611 -0.010585339 0.028918154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012155250 0.011433124 -0.000401243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003771970 -0.010011079 -0.000845897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001553185 -0.000484878 -0.013933253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000055905 -0.007863198 0.003134886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011006767 0.000261723 -0.006454246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009470448 -0.002062702 0.000706976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004552892 -0.000790105 0.003874280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001682892 0.001744427 -0.006805867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005417134 -0.008567420 0.000510060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007676559 -0.002976000 -0.000958026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014308738 -0.001457464 -0.001057115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006715343 0.010530591 0.001211865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004714372 -0.012012789 0.002066647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008160228 0.016601804 -0.000990492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011740236 0.002329963 -0.001392211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002529115 0.009685941 0.001880152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012637473 -0.010722992 0.001819770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019579968 0.004603799 0.000308851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014850057 0.008565386 -0.001783713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018848914 -0.003101926 -0.000619470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000203873 0.007554011 -0.004710828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004134923 0.000224471 -0.004226115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002941152 -0.005292691 -0.002653690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000777620 0.000621846 0.002350606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004231959 0.002575564 -0.001391452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001382451 -0.007999762 -0.000241580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004945972 0.002020716 -0.001996286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001811704 -0.000518012 0.000499936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000915248 -0.003855526 0.000015425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001778504 -0.002311159 -0.000457383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001115598 0.007993068 0.002507647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004306146 0.001628683 0.000019007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000769865 0.004628135 0.001078931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001378903 -0.004858522 0.000514151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001607612 0.001722309 -0.000107186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003914786 -0.002322841 0.000068309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002453858 0.003068846 -0.000459600</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.028918154</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006702322</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-863.065388242141</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.065397029544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008787403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.065395807850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001221694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.065397501443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001693592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.065397539584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.065397543484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.065397543900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.065397543900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.065397543880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</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">-863.065397544</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.586404568733e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.174668649449e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.868875526909e+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=454274097.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200162 IEndB=      200162 NGot=   939524096 MDV=   492602940</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602940 LenY=   492542963</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=  29890 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"/>
                  </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="244">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="244">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="244">-18.759777 -13.998512 -9.958716 -9.951379 -9.945578 -9.927293 -9.926502 -9.924138 -9.923246 -9.920124 -9.917441 -9.916552 -9.916210 -9.915887 -9.910769 -9.909689 -9.907380 -9.906786 -9.903481 -9.889691 -9.884222 -0.927338 -0.871330 -0.793661 -0.775582 -0.754139 -0.733031 -0.707962 -0.682542 -0.669270 -0.667182 -0.623335 -0.617803 -0.593712 -0.567192 -0.560216 -0.545432 -0.535007 -0.502425 -0.482367 -0.468512 -0.465120 -0.443545 -0.424987 -0.418946 -0.412248 -0.399243 -0.396821 -0.393534 -0.386920 -0.381637 -0.375324 -0.366037 -0.363133 -0.353654 -0.342843 -0.331712 -0.330279 -0.327925 -0.321026 -0.316099 -0.310469 -0.304890 -0.291695 -0.287823 -0.282295 -0.273009 -0.250506 -0.229096 -0.221605 -0.213774 -0.206251 -0.204557 -0.094209 -0.068543 -0.039878 -0.029862 -0.015612 0.029539 0.061867 0.083797 0.094094 0.096930 0.099659 0.105388 0.109317 0.113560 0.118901 0.128495 0.131012 0.132858 0.140900 0.142251 0.146812 0.149060 0.161900 0.166540 0.171645 0.177687 0.180510 0.185154 0.189541 0.200099 0.206620 0.207890 0.214917 0.221130 0.230853 0.231680 0.241151 0.245428 0.250476 0.260643 0.263154 0.267778 0.276316 0.288046 0.290190 0.294324 0.302182 0.310755 0.317805 0.321135 0.326651 0.333805 0.337863 0.342727 0.344273 0.346370 0.356128 0.359494 0.362716 0.368773 0.371370 0.375339 0.378037 0.389150 0.395307 0.397192 0.398210 0.403403 0.412018 0.417112 0.422348 0.424613 0.429482 0.433318 0.445821 0.459752 0.466385 0.471256 0.476796 0.489690 0.494420 0.509148 0.510692 0.534480 0.538718 0.543148 0.556636 0.569228 0.576639 0.585038 0.599225 0.611059 0.616024 0.620536 0.630076 0.640847 0.657817 0.662301 0.671989 0.690963 0.702237 0.706432 0.712621 0.720921 0.742698 0.787113 0.797091 0.832914 0.855073 0.870899 0.886875 0.901533 0.910845 0.922107 0.943514 0.949351 0.968145 0.975112 0.979109 0.993770 1.001022 1.003139 1.021069 1.028069 1.045901 1.073734 1.082596 1.094226 1.109790 1.129459 1.141643 1.147940 1.159382 1.161976 1.189592 1.211154 1.215481 1.239850 1.243942 1.257516 1.296479 1.313412 1.317470 1.377664 1.390111 1.454887 1.464231 1.493002 1.532563 1.745342 22.282765 22.409634 22.487011 22.531333 22.565774 22.582541 22.587913 22.608680 22.646373 22.647275 22.667755 22.680412 22.683887 22.710295 22.727104 22.742491 22.765278 22.789346 22.801634 31.580067 41.532172</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="244">29.118017 22.045128 15.958158 15.952479 15.953534 15.953182 15.958450 15.952502 15.952387 15.953581 15.952324 15.954584 15.955559 15.955976 15.955444 15.954035 15.955422 15.953908 15.953809 15.956129 15.955986 2.475266 1.806861 1.493164 1.577573 1.579003 1.540969 1.593938 1.642471 1.598514 1.702983 1.492306 1.466622 1.603650 1.444872 1.556688 1.462801 1.511531 1.420331 1.382345 1.304589 1.349835 1.374316 1.385979 1.241296 1.384310 1.281197 1.254174 1.311925 1.120931 1.309611 1.340566 1.171094 1.317881 1.263085 1.116724 1.329739 1.170128 1.208767 1.344386 1.389271 1.224697 1.263049 1.496990 1.529758 1.557665 1.473743 1.202452 1.520970 1.585339 1.583705 1.720068 1.539508 1.519332 1.523416 1.414384 1.525833 1.488339 1.761046 1.471224 1.177672 1.408876 1.348690 1.252770 1.309854 1.302132 1.604155 1.374438 1.173021 1.172061 1.265263 1.278136 1.308096 1.345539 1.374958 1.215375 1.386644 1.317174 1.131233 1.299334 1.565524 1.481110 1.679976 1.373539 1.305727 1.441071 1.353713 1.340808 1.335559 1.210180 1.316029 1.475594 1.315675 1.430035 1.593985 1.629146 1.474970 1.362476 1.635218 1.741974 1.725213 2.033260 1.597966 1.526438 1.542963 1.837061 1.822458 1.647911 1.716306 1.708043 1.698550 1.770002 1.879260 1.803383 1.722736 1.747247 1.667840 1.514672 1.675068 2.058806 2.000582 1.741459 2.291821 2.040083 2.127649 2.113966 1.933039 2.186440 1.888338 2.140011 1.813669 1.923300 2.023408 2.087742 2.161618 1.981998 1.898240 2.262507 1.925953 1.997660 2.124937 2.493812 2.129299 2.155404 2.177868 2.443316 2.512994 3.023862 1.992450 2.715636 2.571025 2.487948 2.930668 2.374466 2.532520 2.202602 2.295917 2.161394 2.259538 2.349377 2.363740 2.670592 2.693429 2.474718 2.793807 2.965624 2.971181 2.849102 2.955929 2.896506 2.885008 2.779904 2.889343 2.857044 2.857082 2.723550 2.906280 2.877334 2.705972 2.750379 2.864725 2.769226 2.822900 2.663495 2.695683 2.653610 2.614859 2.678937 2.757887 2.905059 2.806293 3.126577 2.955799 2.802052 2.816271 3.073824 2.916491 2.976772 3.120851 2.900224 2.943897 4.159698 5.019667 57.411309 57.409780 57.411228 57.413611 57.399658 57.403608 57.408091 57.402823 57.399137 57.402791 57.403118 57.399084 57.407188 57.407056 57.389058 57.398302 57.384915 57.391003 57.384101 80.067126 105.846384</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.586404568733D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2435.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Jan  7 11:44:56 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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="244">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="244">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="244">1.13239 0.85939 0.94893 0.91684 1.33018 1.09461 0.99988 0.52727 0.32223 0.29512 1.15973 0.83026 0.88124 0.77761 0.92851 1.15546 0.84358 -0.10930 0.28594 0.28302 1.17436 0.81386 0.72056 0.54817 0.86639 0.85368 0.85754 0.01748 0.05598 -0.01898 1.17445 0.81385 0.72998 0.71446 0.88616 0.94607 0.71388 0.07827 0.24600 0.05897 1.17440 0.81370 0.75061 0.45070 0.92047 0.89662 0.75937 -0.14210 -0.11720 0.18065 1.17434 0.81377 0.75401 0.36576 0.92645 0.90173 0.77554 -0.15360 -0.19235 0.21182 1.17432 0.81370 0.74868 0.47755 0.90152 0.92397 0.78863 -0.09933 -0.13600 0.22128 1.17424 0.81425 0.72331 0.71326 0.88156 0.89695 0.93162 0.16978 0.20965 0.23324 1.17426 0.81423 0.72290 0.71831 0.92835 0.92255 0.85000 0.23441 0.22985 0.13457 1.17436 0.81365 0.75962 0.45954 0.90501 0.90554 0.76500 -0.00259 0.21893 0.22902 1.17436 0.81397 0.74994 0.56336 0.93343 0.92376 0.76533 0.15335 0.05602 0.25686 1.17437 0.81386 0.75112 0.61091 0.93116 0.94323 0.74142 0.07450 0.22463 0.22816 1.17438 0.81395 0.75402 0.56741 0.95105 0.92065 0.73945 0.11969 0.13265 0.22377 1.17434 0.81387 0.75743 0.40013 0.92788 0.91150 0.77546 -0.14366 -0.25755 0.20920 1.17437 0.81380 0.76405 0.41517 0.88318 0.91737 0.78001 0.04562 0.07713 0.21459 1.17442 0.81409 0.75459 0.54403 0.93674 0.91565 0.74866 0.11234 0.01692 0.24104 1.17440 0.81411 0.75267 0.54350 0.91486 0.93602 0.75824 -0.04271 0.14540 0.24555 1.17438 0.81404 0.75262 0.55415 0.91246 0.94117 0.76128 0.05815 0.18712 0.24802 1.17440 0.81399 0.75597 0.54528 0.91712 0.94299 0.74888 0.00579 0.19078 0.23207 1.17441 0.81412 0.75428 0.54219 0.94154 0.90985 0.75176 0.14261 -0.02211 0.24278 1.17442 0.81413 0.75584 0.54571 0.93557 0.91679 0.74920 0.07116 0.01881 0.24583 0.51748 0.24360 0.51300 0.27601 0.51098 0.27296 0.50880 0.24746 0.51116 0.24642 0.51075 0.27363 0.51026 0.26412 0.51763 0.24064 0.51454 0.23007 0.51100 0.20430 0.48574 0.16932 0.51607 0.25698 0.51590 0.25271 0.51538 0.24644 0.51255 0.22377 0.51565 0.25372 0.51537 0.25246</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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.426847 -0.036055 0.110973 -0.362077 0.312777 0.422524 0.185668 -0.747861 -0.729432 -0.228085 -0.390394 -0.493355 -0.397015 0.431410 -0.085301 -0.258476 -0.242048 -0.403396 -0.327253 -0.251435 -0.227460 0.238927 0.210987 0.216053 0.243745 0.242423 0.215622 0.225618 0.241727 0.255391 0.284704 0.344934 0.226957 0.231384 0.238177 0.263681 0.230629 0.232179</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">8.58974597e-02 -1.84087331e-01 -4.15365933e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2183 -0.4679 -1.0558</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1753</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.4613 -116.4572 -130.0822</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.9594 1.1047 6.5425</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.8722 -0.1236 -13.7486 -3.9594 1.1047 6.5425</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">65.0020 33.8983 6.7126 20.1886 18.5965 -4.6613 1.3312 11.6275 -9.9843 -13.5478</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5305.0905 -1872.1522 -490.9914 -74.7355 -0.9178 -107.2579 41.0814 19.6282 2.7928 -1222.1137 -1186.9744 -478.7946 -0.8902 13.5345 -7.1139</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">-863.0653975</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.815E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.449E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.3136629,-0.0918851,-10.2217778,-2.9437225,0.8213165,4.8641874</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H17N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0858975 -0.1840873 -0.4153659</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.28293681"
                        y3="-2.00052595"
                        z3="1.85064354">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000023873 0.000008935 0.000113227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000037540 -0.000037599 -0.000004312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000027208 -0.000040904 0.000071516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000003357 -0.000026976 -0.000138886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000053906 0.000037987 -0.000031589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000031834 -0.000003931 -0.000003347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000048289 -0.000019690 -0.000024712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000033278 0.000037849 -0.000046765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000022217 -0.000038269 0.000013664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000056295 0.000074868 0.000066585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000013204 0.000001934 0.000006164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002218 -0.000036795 0.000016133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000034028 -0.000033930 0.000007905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000053108 0.000093048 -0.000007835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000014813 -0.000090268 -0.000003109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000807 -0.000021422 0.000011560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001794 0.000027427 -0.000017229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000082352 0.000012267 -0.000002019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000057642 0.000015129 -0.000007777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000034109 -0.000090846 0.000009053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000050891 0.000065599 0.000001936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000021841 0.000008367 -0.000029107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004918 -0.000025562 0.000015304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000011376 -0.000014390 -0.000010264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004966 0.000026255 0.000016115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000012600 0.000020980 -0.000006574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000005530 -0.000002562 -0.000005971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000005309 0.000014581 -0.000015814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000006413 0.000015912 0.000001219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000009736 0.000004003 -0.000000236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000017685 0.000018720 -0.000002693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000018411 0.000006898 0.000002385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003544 0.000007809 -0.000013973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000005457 0.000002492 0.000019725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000020179 -0.000009834 0.000002662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000009956 -0.000009550 0.000000009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000010992 0.000020488 -0.000001124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000022718 -0.000019021 -0.000001827</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.09490317"
                        y3="1.2405078"
                        z3="-0.07680362"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.21356409"
                        y3="-1.43216953"
                        z3="-0.42437198"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.98159696"
                        y3="-1.92172671"
                        z3="0.39855853"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.44793296"
                        y3="0.06138484"
                        z3="-0.11394983"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.24144157"
                        y3="-1.05199481"
                        z3="0.17029425"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.32198011"
                        y3="0.92939167"
                        z3="0.05764245"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.42990574"
                        y3="-2.32651324"
                        z3="-0.08363334"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.89203281"
                        y3="-1.58126217"
                        z3="-1.94471499"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.05840617"
                        y3="0.37757567"
                        z3="0.04013332"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.74533397"
                        y3="0.62492743"
                        z3="-0.06265541"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.53545094"
                        y3="-1.5661304"
                        z3="0.15640101"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.52000149"
                        y3="2.32189799"
                        z3="0.24825868"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.6592977"
                        y3="-0.68894826"
                        z3="0.02205665"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.38318916"
                        y3="0.73158919"
                        z3="-0.08619207"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.93632634"
                        y3="2.01058222"
                        z3="0.13680794"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.81812403"
                        y3="2.86462058"
                        z3="0.2865762"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.01632921"
                        y3="-1.14208053"
                        z3="-0.00181473"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.47762649"
                        y3="1.64633777"
                        z3="-0.21222882"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.06551242"
                        y3="-0.22693183"
                        z3="-0.12610457"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.79314259"
                        y3="1.17523048"
                        z3="-0.23154524"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.76481412"
                        y3="-2.97234061"
                        z3="0.13461171"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.30055203"
                        y3="-2.08305026"
                        z3="-0.71843454"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.17456512"
                        y3="-3.38644324"
                        z3="-0.2669718"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.71802685"
                        y3="-2.23211705"
                        z3="0.9765401"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.01710161"
                        y3="-0.97891005"
                        z3="-2.24521518"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.68570851"
                        y3="-2.63995081"
                        z3="-2.1928247"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.75616135"
                        y3="-1.24906979"
                        z3="-2.54691763"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.62090089"
                        y3="-0.02100456"
                        z3="-0.17889832"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.69807466"
                        y3="-2.64586793"
                        z3="0.2625661"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.63235923"
                        y3="2.95136758"
                        z3="0.36228547"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.45037469"
                        y3="-1.07972219"
                        z3="2.18388012"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.95193594"
                        y3="2.42051057"
                        z3="0.17538962"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.96122084"
                        y3="3.94024536"
                        z3="0.43665045"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.22208806"
                        y3="-2.21609597"
                        z3="0.08203896"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.2432059"
                        y3="2.71221756"
                        z3="-0.29309165"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.10291899"
                        y3="-0.5783501"
                        z3="-0.14261723"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.62626946"
                        y3="1.88011828"
                        z3="-0.32824945"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.20939999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H17NO/c1-19(2)15-9-5-4-8-13(15)17-14(18(19)21)11-12-7-3-6-10-16(12)20-17/h3-11,18,21H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,20,17,16,21,18,13,11,19,12,14,7,6,5,15,10,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:38ON2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s3;s3;s2s6s7;s5;s6;s7;s12;s2s14;s11;s13s16;s14;s15;s18;s19s20;s4;s8;s8;s8;s9;s9;s9;s11;s12;s13;s1;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000227775</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-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">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H17NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.28294"
                        y3="-2.00053"
                        z3="1.85064"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.0949"
                        y3="1.24051"
                        z3="-0.0768"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.21356"
                        y3="-1.43217"
                        z3="-0.42437"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.9816"
                        y3="-1.92173"
                        z3="0.39856"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.44793"
                        y3="0.06139"
                        z3="-0.11395"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.24144"
                        y3="-1.0520"
                        z3="0.17029"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.32198"
                        y3="0.92939"
                        z3="0.05764"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.42991"
                        y3="-2.32651"
                        z3="-0.08363"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.89203"
                        y3="-1.58126"
                        z3="-1.94472"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.05841"
                        y3="0.37758"
                        z3="0.04013"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.74533"
                        y3="0.62493"
                        z3="-0.06266"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.53545"
                        y3="-1.56613"
                        z3="0.1564"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.5200"
                        y3="2.3219"
                        z3="0.24826"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.6593"
                        y3="-0.68895"
                        z3="0.02206"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.38319"
                        y3="0.73159"
                        z3="-0.08619"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.93633"
                        y3="2.01058"
                        z3="0.13681"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.81812"
                        y3="2.86462"
                        z3="0.28658"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.01633"
                        y3="-1.14208"
                        z3="-0.00182"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.47763"
                        y3="1.64634"
                        z3="-0.21223"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.06551"
                        y3="-0.22693"
                        z3="-0.12611"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.79314"
                        y3="1.17523"
                        z3="-0.23155"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.76481"
                        y3="-2.97234"
                        z3="0.13461"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.30055"
                        y3="-2.08305"
                        z3="-0.71844"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.17456"
                        y3="-3.38644"
                        z3="-0.26697"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.71803"
                        y3="-2.23212"
                        z3="0.97654"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.0171"
                        y3="-0.97891"
                        z3="-2.24521"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.68571"
                        y3="-2.63995"
                        z3="-2.19283"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.75616"
                        y3="-1.24907"
                        z3="-2.54692"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.6209"
                        y3="-0.02101"
                        z3="-0.1789"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.69808"
                        y3="-2.64587"
                        z3="0.26257"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.63236"
                        y3="2.95137"
                        z3="0.36229"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.45038"
                        y3="-1.07972"
                        z3="2.18388"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.95194"
                        y3="2.42051"
                        z3="0.17539"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.96122"
                        y3="3.94025"
                        z3="0.43665"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.22209"
                        y3="-2.2161"
                        z3="0.08204"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.24321"
                        y3="2.71222"
                        z3="-0.29309"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.10292"
                        y3="-0.57835"
                        z3="-0.14262"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.62627"
                        y3="1.88012"
                        z3="-0.32825"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
               </bondArray>
               <formula concise="C19H17NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.20939999999985</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H17NO/c1-19(2)15-9-5-4-8-13(15)17-14(18(19)21)11-12-7-3-6-10-16(12)20-17/h3-11,18,21H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,20,17,16,21,18,13,11,19,12,14,7,6,5,15,10,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:38ON2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s3;s3;s2s6s7;s5;s6;s7;s12;s2s14;s11;s13s16;s14;s15;s18;s19s20;s4;s8;s8;s8;s9;s9;s9;s11;s12;s13;s1;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17168.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=000227775-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">000227775</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000151 0.000042 0.011183 0.002995</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.164573e-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">1584.0872293621</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">572</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">73</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.282937"
                                 y3="-2.000526"
                                 z3="1.850644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.094903"
                                 y3="1.240508"
                                 z3="-0.076804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.213564"
                                 y3="-1.43217"
                                 z3="-0.424372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.981597"
                                 y3="-1.921727"
                                 z3="0.398559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.447933"
                                 y3="0.061385"
                                 z3="-0.11395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.241442"
                                 y3="-1.051995"
                                 z3="0.170294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.32198"
                                 y3="0.929392"
                                 z3="0.057642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.429906"
                                 y3="-2.326513"
                                 z3="-0.083633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.892033"
                                 y3="-1.581262"
                                 z3="-1.944715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.058406"
                                 y3="0.377576"
                                 z3="0.040133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.745334"
                                 y3="0.624927"
                                 z3="-0.062655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.535451"
                                 y3="-1.56613"
                                 z3="0.156401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.520001"
                                 y3="2.321898"
                                 z3="0.248259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.659298"
                                 y3="-0.688948"
                                 z3="0.022057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.383189"
                                 y3="0.731589"
                                 z3="-0.086192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.936326"
                                 y3="2.010582"
                                 z3="0.136808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.818124"
                                 y3="2.864621"
                                 z3="0.286576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.016329"
                                 y3="-1.142081"
                                 z3="-0.001815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.477626"
                                 y3="1.646338"
                                 z3="-0.212229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.065512"
                                 y3="-0.226932"
                                 z3="-0.126105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.793143"
                                 y3="1.17523"
                                 z3="-0.231545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.764814"
                                 y3="-2.972341"
                                 z3="0.134612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.300552"
                                 y3="-2.08305"
                                 z3="-0.718435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.174565"
                                 y3="-3.386443"
                                 z3="-0.266972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.718027"
                                 y3="-2.232117"
                                 z3="0.97654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.017102"
                                 y3="-0.97891"
                                 z3="-2.245215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.685709"
                                 y3="-2.639951"
                                 z3="-2.192825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.756161"
                                 y3="-1.24907"
                                 z3="-2.546918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.620901"
                                 y3="-0.021005"
                                 z3="-0.178898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.698075"
                                 y3="-2.645868"
                                 z3="0.262566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.632359"
                                 y3="2.951368"
                                 z3="0.362285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.450375"
                                 y3="-1.079722"
                                 z3="2.18388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.951936"
                                 y3="2.420511"
                                 z3="0.17539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.961221"
                                 y3="3.940245"
                                 z3="0.43665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.222088"
                                 y3="-2.216096"
                                 z3="0.082039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.243206"
                                 y3="2.712218"
                                 z3="-0.293092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.102919"
                                 y3="-0.57835"
                                 z3="-0.142617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.626269"
                                 y3="1.880118"
                                 z3="-0.328249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                        </bondArray>
                        <formula concise="C19H17NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.20939999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H17NO/c1-19(2)15-9-5-4-8-13(15)17-14(18(19)21)11-12-7-3-6-10-16(12)20-17/h3-11,18,21H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,20,17,16,21,18,13,11,19,12,14,7,6,5,15,10,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:38ON2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s3;s3;s2s6s7;s5;s6;s7;s12;s2s14;s11;s13s16;s14;s15;s18;s19s20;s4;s8;s8;s8;s9;s9;s9;s11;s12;s13;s1;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 4.457968 0.000000 2.522854 4.267314 0.000000 1.485115 3.812814 1.560328 0.000000 3.077064 3.734086 1.543372 2.519036 0.000000 2.459069 2.458663 2.554450 1.518013 2.924576 0.000000 3.435229 2.440531 2.569871 2.891533 1.432009 2.526435 0.000000 2.908122 5.761734 1.547721 2.527959 2.582101 3.894569 3.881266 0.000000 3.866721 4.513675 1.561106 2.536877 2.521709 3.050427 3.261561 2.526673 0.000000 3.276053 1.353755 2.941563 2.548896 2.530900 1.447107 1.486699 4.415398 3.403069 0.000000 4.076410 4.879245 2.590136 3.786345 1.415436 4.331364 2.445366 2.968322 3.441532 3.813160 0.000000 3.316997 2.850559 3.796097 2.553551 4.311524 1.392475 3.795036 5.028973 4.020269 2.444008 5.721486 0.000000 4.615971 2.848297 3.876402 4.280283 2.470258 3.806825 1.419373 5.036429 4.492460 2.512981 2.815757 4.945805 0.000000 4.539293 2.485942 4.949390 3.862333 5.163846 2.449450 4.297774 6.306441 5.037760 2.811128 6.538559 1.431967 5.155861 0.000000 4.965508 1.385196 5.091793 4.312407 4.877467 2.798935 3.713232 6.568414 5.203932 2.354973 6.129496 2.461102 4.227982 1.451165 0.000000 5.105555 5.094302 3.890421 4.925646 2.465271 5.180178 2.830202 4.372122 4.627442 4.316705 1.412906 6.537094 2.438845 7.127614 6.451498 0.000000 5.335988 4.252243 4.396971 5.127816 2.855800 4.971353 2.456821 5.240153 5.059860 3.810584 2.449063 6.213060 1.407530 6.534522 5.634043 1.414987 0.000000 5.678975 3.770555 6.250942 5.074191 6.576290 3.779882 5.726437 7.540291 6.235101 4.239843 7.960492 2.521826 6.535491 1.430885 2.486947 8.555888 7.927583 0.000000 6.341768 2.420828 6.473937 5.743589 6.134654 4.230864 4.860356 7.969572 6.500165 3.655750 7.296356 3.771987 5.064060 2.485581 1.431937 7.431096 6.431912 2.847763 0.000000 6.881568 4.233385 7.384207 6.301994 7.518985 4.903084 6.493913 8.751124 7.317717 5.046204 8.852158 3.786105 7.071468 2.454644 2.848721 9.279476 8.478191 1.397759 2.457222 0.000000 7.165172 3.702051 7.478614 6.582993 7.327186 5.083305 6.126891 8.938826 7.431338 4.809137 8.557859 4.275291 6.434349 2.844779 2.454755 8.777080 7.813698 2.454821 1.397462 1.432257 0.000000 2.039030 4.609918 2.187114 1.104741 3.478242 2.168307 3.942065 2.750898 2.743961 3.450878 4.675762 2.696131 5.349036 4.117171 4.865981 5.906608 6.189451 5.121308 6.280987 6.449647 6.944588 0.000000 3.963960 6.369353 2.205819 3.505590 2.897620 4.741584 4.306854 1.104659 2.748912 5.062669 2.841030 5.923806 5.298068 7.136621 7.279720 4.197848 5.261852 8.400564 8.640870 9.566566 9.672060 3.744325 0.000000 3.159639 6.298666 2.183456 2.719822 3.526886 4.160523 4.707853 1.105560 2.778199 4.971343 4.056921 5.067251 5.965585 6.433815 6.919501 5.465455 6.285640 7.537667 8.341674 8.826167 9.181203 2.477832 1.780589 0.000000 2.597567 6.027682 2.205874 2.813975 2.839447 4.209527 4.071923 1.102675 3.505937 4.684955 3.040291 5.358656 5.108891 6.630436 6.865697 4.330508 5.221361 7.871824 8.260327 9.076737 9.247135 3.158835 1.798471 1.781612 0.000000 4.229708 3.753450 2.225407 2.807081 2.769798 2.724694 3.006280 3.508574 1.103917 2.866982 3.844361 3.553606 4.167212 4.329032 4.375976 4.809674 4.942305 5.513157 5.588161 6.484928 6.515684 3.114642 3.785661 3.790027 4.386938 0.000000 4.113482 5.221811 2.205627 2.779728 3.492839 3.438000 4.235223 2.754843 1.106775 4.139264 4.408980 4.128901 5.532296 5.252733 5.688683 5.667444 6.142484 6.289466 6.996789 7.461433 7.770312 2.524974 3.053092 2.546145 3.787020 1.791323 0.000000 4.698258 5.208662 2.198440 3.503909 2.780581 4.050642 3.685960 2.771748 1.104408 4.154588 3.265255 5.081968 4.700310 6.020014 6.032504 4.384120 4.995496 7.235718 7.259081 8.251283 8.260156 3.758421 2.534564 3.153027 3.782370 1.785592 1.790475 0.000000 4.379446 5.854251 2.801235 4.146171 2.175499 4.982696 3.441233 2.596712 3.605445 4.701357 1.094239 6.356139 3.909890 7.313537 7.045017 2.166947 3.434168 8.711482 8.268451 9.688746 9.489888 4.866013 2.155401 3.664126 2.653156 4.263170 4.419291 3.254676 0.000000 3.438734 3.947519 4.152814 2.779121 4.965920 2.161186 4.684571 5.149566 4.346763 3.446622 6.358818 1.097065 5.919030 2.193474 3.463846 7.310596 7.124754 2.775892 4.670681 4.164367 4.942103 2.487726 6.104314 4.956963 5.478605 4.054615 4.180786 5.448345 6.856694 0.000000 5.211499 2.470481 4.725933 4.885728 3.446028 4.102110 2.157955 5.990087 5.239634 2.684277 3.909414 5.014935 1.094140 4.919620 3.771217 3.442690 2.188795 6.204772 4.350304 6.542618 5.739632 5.929562 6.322101 6.857596 6.063594 4.732248 6.237065 5.533324 5.003633 6.063820 0.000000 0.993459 4.119781 2.740375 2.028816 2.752684 2.630122 2.928124 3.258013 4.182332 2.999298 3.635875 3.641761 3.914396 4.659999 4.809396 4.463231 4.585667 5.887784 6.120289 6.965635 7.064036 2.872542 4.189703 3.781596 2.815658 4.451379 4.652445 4.910622 4.093389 4.007118 4.498560 0.000000 5.984446 6.166058 4.764614 5.887990 3.452423 6.247359 3.926052 4.991784 5.465532 5.412523 2.176391 7.614451 3.434125 8.223328 7.531596 1.095899 2.182372 9.651593 8.473907 10.365767 9.832746 6.827628 4.637379 6.088961 4.879684 5.735705 6.471859 5.069341 2.489198 8.360529 4.356086 5.342901 0.000000 6.333149 4.899424 5.492103 6.187332 3.951225 5.937209 3.449057 6.305761 6.107463 4.687002 3.443178 7.114687 2.175236 7.293254 6.255522 2.182736 1.095430 8.643407 6.865989 9.061484 8.259658 7.259427 6.277588 7.363488 6.241978 5.930437 7.200003 5.989384 4.338772 8.069463 2.531206 5.525897 2.518093 0.000000 5.786167 4.663971 6.502969 5.221607 7.050852 4.148308 6.374275 7.654584 6.472497 4.905623 8.460033 2.765141 7.320697 2.185885 3.478318 9.188445 8.684475 1.096757 3.944517 2.170590 3.453336 5.044191 8.561183 7.496799 7.990358 5.864798 6.344819 7.519476 9.115096 2.566697 7.095553 6.155154 10.279570 9.467112 0.000000 6.876884 2.613028 6.853432 6.308787 6.280770 4.836798 4.913492 8.364395 6.894382 3.962896 7.297231 4.628470 4.809735 3.465285 2.169177 7.226534 6.090892 3.941850 1.094345 3.462266 2.183672 6.968599 8.948955 8.853368 8.632333 5.965353 7.519900 7.534185 8.326327 5.604041 3.937857 6.522569 8.213703 6.366749 5.038572 0.000000 7.781166 5.328489 8.364944 7.231037 8.574798 5.888902 7.579084 9.691971 8.256673 6.122363 9.921812 4.682615 8.165362 3.449330 3.944048 10.371455 9.572004 2.165981 3.441838 1.095436 2.190540 7.278311 10.527483 9.693944 10.021898 7.434788 8.313620 9.204011 10.738355 4.882771 7.620880 7.919357 11.458801 10.144550 2.504038 4.362160 0.000000 8.218522 4.583187 8.511373 7.658079 8.279278 6.151601 7.023600 9.988488 8.433207 5.778792 9.459016 5.370875 7.183085 3.940270 3.448953 9.574786 8.523792 3.439790 2.164435 2.189742 1.095590 8.037819 10.695827 10.256466 10.292173 7.482191 8.796175 9.218429 10.423103 6.021986 6.387084 8.071576 10.603966 8.864208 4.349601 2.524404 2.511119 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H17NO</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="1.248707"
                                 y3="-1.886086"
                                 z3="-1.856326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.225619"
                                 y3="1.282506"
                                 z3="0.070125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.146747"
                                 y3="-1.307511"
                                 z3="0.429187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.934086"
                                 y3="-1.823338"
                                 z3="-0.406277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.345584"
                                 y3="0.193269"
                                 z3="0.128987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.312373"
                                 y3="-0.986186"
                                 z3="-0.182938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.199357"
                                 y3="1.033467"
                                 z3="-0.046746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.388017"
                                 y3="-2.168785"
                                 z3="0.093189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.817186"
                                 y3="-1.473483"
                                 z3="1.946058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.166683"
                                 y3="0.446785"
                                 z3="-0.043343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.628636"
                                 y3="0.789767"
                                 z3="0.091202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.592994"
                                 y3="-1.532992"
                                 z3="-0.18225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.363483"
                                 y3="2.431619"
                                 z3="-0.228002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.739748"
                                 y3="-0.685338"
                                 z3="-0.051994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.500616"
                                 y3="0.741085"
                                 z3="0.066383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.785979"
                                 y3="2.180944"
                                 z3="-0.098994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.647683"
                                 y3="3.007248"
                                 z3="-0.25292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.084994"
                                 y3="-1.172815"
                                 z3="-0.041491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.618858"
                                 y3="1.627086"
                                 z3="0.188777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.157994"
                                 y3="-0.285258"
                                 z3="0.07952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.922114"
                                 y3="1.122717"
                                 z3="0.194956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.741957"
                                 y3="-2.880612"
                                 z3="-0.149937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.247202"
                                 y3="-1.907029"
                                 z3="0.736273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.158213"
                                 y3="-3.235882"
                                 z3="0.268565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.681957"
                                 y3="-2.060996"
                                 z3="-0.964106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.924928"
                                 y3="-0.895224"
                                 z3="2.242917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.635842"
                                 y3="-2.538473"
                                 z3="2.1866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.66786"
                                 y3="-1.123005"
                                 z3="2.556988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.519367"
                                 y3="0.16555"
                                 z3="0.210828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.727341"
                                 y3="-2.615869"
                                 z3="-0.295735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.461082"
                                 y3="3.039061"
                                 z3="-0.345599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.395344"
                                 y3="-0.959426"
                                 z3="-2.18307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.791136"
                                 y3="2.616673"
                                 z3="-0.127174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.764624"
                                 y3="4.0870"
                                 z3="-0.395841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.262781"
                                 y3="-2.251193"
                                 z3="-0.132978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.412191"
                                 y3="2.698075"
                                 z3="0.277457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.186252"
                                 y3="-0.66292"
                                 z3="0.085784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.773584"
                                 y3="1.805714"
                                 z3="0.288934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                        </bondArray>
                        <formula concise="C19H17NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.20939999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H17NO/c1-19(2)15-9-5-4-8-13(15)17-14(18(19)21)11-12-7-3-6-10-16(12)20-17/h3-11,18,21H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,20,17,16,21,18,13,11,19,12,14,7,6,5,15,10,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:38ON2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s3;s3;s2s6s7;s5;s6;s7;s12;s2s14;s11;s13s16;s14;s15;s18;s19s20;s4;s8;s8;s8;s9;s9;s9;s11;s12;s13;s1;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6138608 0.2181189 0.1756937</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= 12880 NPrTT= 66195 LenC2= 11551 LenP2D= 37731.</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= 244 RedAO= T EigKep= 3.88D-04 NBF= 244</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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= 237 237 237 237 237 MxSgAt= 38 MxSgA2= 38.</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">-862.764753282934</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-862.853622409041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088869126107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.017726963801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.164104554760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.041868578241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024141614440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.062515028849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020646450607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.065195645423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002680616574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.065274013871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078368448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.065286533671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012519800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.065291088695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004555023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.065413342516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000122253821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.065413313197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000029318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.065413726037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000412840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.065414007707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000281671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.065414050694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.065414052009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.065414052063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.065414052084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-863.065414052</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.586403966127e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.174668539765e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.868875499738e+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=454274501.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200566 IEndB=      200566 NGot=   939524096 MDV=   492602536</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602536 LenY=   492542559</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=  29890 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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 939523468 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=454085196.</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= 29890 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 1.02D+03 1.59D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.34D+02 1.67D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 8.01D-01 5.92D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 3.09D-04 1.19D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">80 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 5.22D-08 1.68D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 5.95D-12 1.52D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 3.24D-15 3.50D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.02D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 547 with 117 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 231.01 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">358.855 9.944 223.299 -5.261 -2.808 110.883</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">690.554 13.082 471.110 -17.340 0.251 182.736</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">PT3789.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Jan  7 12:00:59 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-18.75978 -13.99851 -9.95872 -9.95138 -9.94558 -9.92729 -9.92650 -9.92414 -9.92325 -9.92013 -9.91744 -9.91655 -9.91621 -9.91588 -9.91077 -9.90969 -9.90738 -9.90679 -9.90348 -9.88969 -9.88422 -0.92734 -0.87133 -0.79366 -0.77558 -0.75414 -0.73303 -0.70796 -0.68254 -0.66927 -0.66718 -0.62333 -0.61780 -0.59371 -0.56719 -0.56022 -0.54543 -0.53501 -0.50243 -0.48237 -0.46851 -0.46512 -0.44355 -0.42499 -0.41895 -0.41225 -0.39924 -0.39682 -0.39353 -0.38692 -0.38164 -0.37532 -0.36604 -0.36313 -0.35365 -0.34284 -0.33171 -0.33028 -0.32792 -0.32102 -0.31610 -0.31047 -0.30489 -0.29170 -0.28782 -0.28230 -0.27301 -0.25051 -0.22910 -0.22161 -0.21377 -0.20625 -0.20456</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="171">-0.09421 -0.06854 -0.03988 -0.02986 -0.01561 0.02954 0.06187 0.08380 0.09409 0.09693 0.09966 0.10539 0.10932 0.11356 0.11890 0.12850 0.13101 0.13286 0.14090 0.14225 0.14681 0.14906 0.16190 0.16654 0.17165 0.17769 0.18051 0.18516 0.18954 0.20010 0.20662 0.20789 0.21492 0.22113 0.23085 0.23168 0.24115 0.24543 0.25047 0.26067 0.26315 0.26778 0.27632 0.28805 0.29020 0.29433 0.30219 0.31075 0.31780 0.32113 0.32665 0.33380 0.33787 0.34272 0.34428 0.34637 0.35613 0.35949 0.36272 0.36878 0.37138 0.37534 0.37804 0.38915 0.39531 0.39719 0.39821 0.40341 0.41202 0.41711 0.42234 0.42461 0.42948 0.43332 0.44582 0.45975 0.46638 0.47126 0.47679 0.48969 0.49441 0.50914 0.51069 0.53447 0.53871 0.54314 0.55663 0.56922 0.57663 0.58503 0.59921 0.61105 0.61602 0.62053 0.63007 0.64084 0.65781 0.66230 0.67199 0.69096 0.70224 0.70643 0.71262 0.72092 0.74269 0.78711 0.79708 0.83291 0.85507 0.87090 0.88688 0.90153 0.91084 0.92211 0.94351 0.94935 0.96815 0.97512 0.97911 0.99377 1.00103 1.00315 1.02107 1.02807 1.04589 1.07374 1.08259 1.09423 1.10979 1.12946 1.14165 1.14794 1.15938 1.16197 1.18960 1.21115 1.21547 1.23985 1.24394 1.25753 1.29647 1.31341 1.31747 1.37767 1.39011 1.45488 1.46423 1.49300 1.53256 1.74534 22.28276 22.40963 22.48701 22.53133 22.56578 22.58254 22.58791 22.60868 22.64637 22.64728 22.66776 22.68041 22.68389 22.71029 22.72710 22.74249 22.76528 22.78935 22.80163 31.58007 41.53217</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.426845 -0.036080 0.110930 -0.362048 0.312698 0.422484 0.185782 -0.747866 -0.729413 -0.228026 -0.390409 -0.493392 -0.397015 0.431472 -0.085342 -0.258468 -0.242056 -0.403428 -0.327253 -0.251434 -0.227440 0.238934 0.210991 0.216048 0.243749 0.242433 0.215622 0.225621 0.241719 0.255397 0.284704 0.344934 0.226957 0.231386 0.238179 0.263679 0.230630 0.232168</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O N C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.081912 -0.036080 0.110930 -0.123115 0.312698 0.422484 0.185782 -0.077079 -0.045737 -0.228026 -0.148690 -0.237995 -0.112312 0.431472 -0.085342 -0.031511 -0.010669 -0.165249 -0.063574 -0.020804 0.004729</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">-8.44897075e-02 -1.88611443e-01 4.13581833e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.58855220e+02 9.94387084e+00 2.23299481e+02 -5.26095972e+00 -2.80793558e+00 1.10883469e+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">-5.7280 -0.0006 -0.0004 0.0004 5.5127 11.1204 51.4465 56.5545 90.6006</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="108">51.4175 56.5114 90.5847 111.9043 150.9777 159.7029 173.5672 206.9387 231.1668 248.3536 257.7047 277.6755 296.2075 316.9293 322.8089 332.1441 343.1592 371.6146 428.2498 443.7369 477.9300 481.1086 495.5359 517.1269 547.5845 555.9618 564.5203 578.7303 603.9560 623.3675 675.2607 724.0832 731.2567 745.6441 764.0469 772.1112 781.1735 803.6542 818.4619 859.0879 875.9606 891.7671 910.3345 914.8542 923.8334 939.6885 958.7014 968.9249 970.7465 995.3909 999.1731 1002.5918 1009.3107 1017.3005 1041.4982 1084.2004 1119.2639 1121.4577 1142.6723 1161.9084 1174.6975 1176.0866 1191.9680 1206.9350 1214.7263 1240.7699 1245.7425 1274.7483 1298.8801 1303.7992 1316.6300 1357.2495 1368.3118 1376.2355 1378.2817 1395.9927 1403.0825 1417.2690 1442.9347 1447.8794 1462.0944 1465.1337 1480.4021 1485.2441 1487.3846 1493.8391 1546.7650 1577.7343 1599.4129 1611.6900 1625.0910 2976.7918 2987.0963 3038.1171 3070.4303 3076.1030 3087.9133 3099.7829 3121.0854 3122.9132 3127.4789 3136.7013 3144.4932 3154.8889 3157.7903 3168.1794 3169.4185 3527.3686</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">4.1311 4.6676 5.1707 3.5731 4.5925 3.4422 3.1558 1.4417 3.5212 1.6011 1.8560 2.2068 3.2868 1.2691 3.8797 3.8799 3.5388 3.5424 4.4707 3.7548 3.1785 3.8987 4.8866 4.1386 4.4699 4.2965 3.6053 6.0569 4.3897 6.3999 5.8001 4.3734 4.8536 4.6006 1.4550 1.7709 2.0893 4.0543 3.5693 3.7547 1.5127 1.4865 3.5053 2.4412 1.7232 1.5365 2.3652 1.4335 1.4027 1.3313 1.7161 1.5890 2.1683 2.2398 2.4149 2.3086 1.7460 1.7230 2.6962 1.4756 1.1048 1.5525 1.6973 1.5114 1.8953 1.9462 1.9950 2.1686 2.3020 2.2239 2.1782 1.3712 3.3530 7.1034 1.1952 1.3180 2.2339 4.1942 2.6095 2.8405 1.0647 1.1045 1.9768 1.0793 1.2997 3.0558 7.2800 6.9245 6.7038 6.4570 6.8268 1.0356 1.0361 1.0866 1.0992 1.0983 1.1000 1.0996 1.0900 1.0895 1.0855 1.0890 1.0900 1.0947 1.0940 1.0992 1.0997 1.0658</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0064 0.0088 0.0250 0.0264 0.0617 0.0517 0.0560 0.0364 0.1109 0.0582 0.0726 0.1002 0.1699 0.0751 0.2382 0.2522 0.2455 0.2882 0.4831 0.4356 0.4278 0.5317 0.7070 0.6521 0.7897 0.7824 0.6769 1.1952 0.9434 1.4653 1.5582 1.3510 1.5292 1.5071 0.5004 0.6220 0.7512 1.5428 1.4087 1.6327 0.6839 0.6965 1.7115 1.2038 0.8665 0.7994 1.2808 0.7929 0.7788 0.7772 1.0094 0.9411 1.3014 1.3657 1.5433 1.5989 1.2887 1.2767 2.0742 1.1737 0.8982 1.2652 1.4208 1.2971 1.6477 1.7653 1.8241 2.0763 2.2882 2.2273 2.2248 1.4882 3.6987 7.9269 1.3378 1.5133 2.5911 4.9636 3.2012 3.5084 1.3409 1.3969 2.5526 1.4027 1.6941 4.0178 10.2620 10.1556 10.1040 9.8820 10.6225 5.4067 5.4471 5.9090 6.1056 6.1229 6.1798 6.2253 6.2559 6.2603 6.2557 6.3127 6.3501 6.4198 6.4275 6.5002 6.5082 7.8133</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">0.2889 1.9092 0.3517 0.2303 1.0095 0.0545 3.4523 4.4883 1.0969 2.7526 0.4253 4.9997 13.6462 85.0828 0.6630 0.8394 22.5649 0.3759 0.2265 2.2456 6.3886 9.8959 1.4737 1.0756 7.7193 4.5847 0.4062 11.4651 1.7331 3.1237 0.1807 6.4480 2.3332 0.9117 39.6842 39.1373 68.9465 3.7303 6.7211 15.1032 9.6427 2.2322 23.9612 5.6030 40.4490 4.0689 38.3891 2.0886 5.4390 0.1234 3.2298 4.9215 10.2429 17.6143 12.9079 2.9508 3.3613 6.8487 3.2719 0.5506 1.4027 14.7209 3.3416 34.6238 6.8515 9.8016 3.6758 2.7821 19.2100 3.4436 2.9040 33.1239 9.2199 4.5404 25.0796 10.8223 20.6533 31.3653 4.4607 10.0674 4.5441 3.4588 8.6694 14.7681 8.2201 49.5606 15.3152 1.1676 37.7929 0.4562 9.8804 24.8665 35.1050 23.6737 3.2573 55.1193 29.3360 22.3165 0.7316 12.5676 0.7933 10.8197 14.5362 26.3333 19.1036 33.4433 27.5962 8.5943</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        inline="InChI=1S/C19H17NO/c1-19(2)15-9-5-4-8-13(15)17-14(18(19)21)11-12-7-3-6-10-16(12)20-17/h3-11,18,21H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,20,17,16,21,18,13,11,19,12,14,7,6,5,15,10,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:38ON2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s3;s3;s2s6s7;s5;s6;s7;s12;s2s14;s11;s13s16;s14;s15;s18;s19s20;s4;s8;s8;s8;s9;s9;s9;s11;s12;s13;s1;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
