<?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-KIMIK2100</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000150095</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="-3.7923"
                        y3="0.2809"
                        z3="-0.3363"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.5959"
                        y3="0.1232"
                        z3="1.0988"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.9675"
                        y3="0.0960"
                        z3="-0.2124"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.1999"
                        y3="-0.2459"
                        z3="0.0784"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.4457"
                        y3="-0.0198"
                        z3="-0.1139"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.2360"
                        y3="1.1338"
                        z3="-0.0903"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.0339"
                        y3="-1.2866"
                        z3="-0.0412"/>
                  <atom elementType="C" id="a8" x3="2.6283" y3="0.9719" z3="0.0081"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.4341"
                        y3="-1.3538"
                        z3="0.0553"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.6628"
                        y3="1.2933"
                        z3="0.1215"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.6717"
                        y3="2.4194"
                        z3="-0.1617"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.2640"
                        y3="-2.4627"
                        z3="-0.0626"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.4205"
                        y3="2.1167"
                        z3="0.0320"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.0257"
                        y3="-2.6122"
                        z3="0.1280"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.0422"
                        y3="0.9594"
                        z3="0.6634"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.4857"
                        y3="3.5478"
                        z3="-0.1357"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.8799"
                        y3="-3.7085"
                        z3="0.0113"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.8629"
                        y3="3.3958"
                        z3="-0.0387"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.2636"
                        y3="-3.7829"
                        z3="0.1068"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.0623"
                        y3="-0.0824"
                        z3="0.0170"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.7289"
                        y3="-0.7832"
                        z3="-1.1279"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.5025"
                        y3="-0.6914"
                        z3="-0.5538"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.2338"
                        y3="1.8315"
                        z3="0.9737"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.8603"
                        y3="1.8803"
                        z3="-0.7828"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.3045"
                        y3="2.7400"
                        z3="-0.4546"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.8196"
                        y3="-2.4593"
                        z3="-0.1237"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.5026"
                        y3="2.0237"
                        z3="0.1052"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.1082"
                        y3="-2.6970"
                        z3="0.2036"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.5628"
                        y3="1.8836"
                        z3="0.9417"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.9573"
                        y3="0.3166"
                        z3="1.5487"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.0567"
                        y3="4.5406"
                        z3="-0.2367"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.2834"
                        y3="-4.6155"
                        z3="-0.0026"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.5081"
                        y3="4.2694"
                        z3="-0.0286"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.7543"
                        y3="-4.7500"
                        z3="0.1658"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.7419"
                        y3="-1.0740"
                        z3="-0.8352"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.7937"
                        y3="-0.1104"
                        z3="-1.9866"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.1687"
                        y3="-1.6853"
                        z3="-1.3864"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
               </bondArray>
               <formula concise="C 17 H 16 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.1940999999998</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/C17H16N2O2/c1-12(20)21-11-10-18-17-13-6-2-4-8-15(13)19-16-9-5-3-7-14(16)17/h2-9,18H,10-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,16,17,18,19,11,12,13,14,10,15,20,6,7,8,9,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.1/rA:37OO1NN2C3C3C3C3C3CC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s4s7;s3;s6;s7;s8;s9;s1s10;s11;s12;s13s16;s14s17;s1s2;s20;s3;s10;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s21;s21;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-14719.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=000150095.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000150095</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="37">0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">15 20 20 5 10 22 8 9 6 7 8 11 9 12 13 14 15 23 24 16 25 17 26 18 27 19 28 29 30 18 31 19 32 33 34 21 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.4221 1.3674 1.2236 1.4214 1.4242 1.0113 1.3471 1.347 1.3985 1.3986 1.4051 1.4058 1.4051 1.4059 1.3924 1.3924 1.5192 1.0954 1.0961 1.3916 1.0684 1.3917 1.0853 1.3971 1.0886 1.3971 1.0884 1.0966 1.0973 1.389 1.0862 1.389 1.0857 1.0861 1.0861 1.4988 1.0938 1.0928 1.0929</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">15 5 5 10 8 3 3 6 5 5 8 5 5 9 4 4 6 4 4 7 3 3 3 15 15 23 6 6 16 7 7 17 8 8 18 9 9 19 1 1 1 10 10 29 11 11 18 12 12 19 13 13 16 14 14 17 1 1 2 20 20 20 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">20 10 22 22 9 6 7 7 8 11 11 9 12 12 6 13 13 7 14 14 15 23 24 23 24 24 16 25 25 17 26 26 18 27 27 19 28 28 10 29 30 29 30 30 18 31 31 19 32 32 16 33 33 17 34 34 2 21 21 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">115.7869 122.5226 119.0738 118.3859 120.0935 119.7234 119.7061 120.5705 117.7794 121.7786 120.442 117.7737 121.7784 120.4479 121.8877 120.0632 118.0491 121.8953 120.0583 118.0464 110.0068 113.8428 110.1674 100.7241 104.3828 116.6989 120.3832 130.9263 107.2327 120.3783 123.025 116.5926 121.6538 119.7682 118.5779 121.6518 119.7744 118.5738 109.4531 109.2739 109.1754 109.654 110.2599 109.0056 119.5087 120.5549 119.8756 119.5031 120.2665 120.2302 119.9633 119.9233 120.11 119.9725 119.9266 120.1009 126.0725 109.8741 124.0533 109.3785 109.8008 109.7951 108.6047 108.576 110.6536</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">20 20 20 15 15 10 10 22 22 5 5 5 22 22 22 9 9 8 8 3 3 7 7 3 3 6 6 5 5 11 11 5 5 8 8 5 5 12 12 5 5 9 9 4 4 6 6 4 4 7 7 3 3 3 23 23 23 24 24 24 6 6 25 25 7 7 26 26 8 8 27 27 9 9 28 28 11 11 31 31 12 12 32 32 1 1 1 2 2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">15 15 15 20 20 5 5 5 5 10 10 10 10 10 10 8 8 9 9 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">10 29 30 2 21 6 7 6 7 15 23 24 15 23 24 6 13 7 14 8 11 8 11 9 12 9 12 4 13 4 13 16 25 16 25 4 14 4 14 17 26 17 26 18 27 18 27 19 28 19 28 1 29 30 1 29 30 1 29 30 18 31 18 31 19 32 19 32 16 33 16 33 17 34 17 34 13 33 13 33 14 34 14 34 35 36 37 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">-179.999 -59.9071 59.2278 -0.0049 179.9771 -20.0014 159.9886 158.4447 -21.5653 -148.5935 -36.4195 96.8653 32.9502 145.1243 -81.5909 0.0032 -179.9986 -0.0021 179.9996 179.9944 -0.002 0.0045 -179.9919 -179.9934 -0.0011 -0.0035 179.9888 -0.0043 179.9974 179.9921 -0.0062 179.9931 -15.67 -0.0033 164.3337 0.0023 -179.9994 -179.9901 0.0082 179.9941 -0.7653 -0.0138 179.2268 -179.9883 0.1484 0.01 -179.8533 179.999 0.007 0.0007 -179.9914 -61.5321 178.6088 58.5797 178.0175 58.1584 -61.8707 56.6416 -63.2174 176.7535 0.009 177.169 -167.6593 9.5007 0.0104 179.83 -179.2776 0.542 -0.0044 -179.3392 179.8605 0.5257 -0.0041 -179.9582 179.9881 0.034 -0.0053 179.3283 -177.1848 2.1488 -0.0015 179.9525 -179.8212 0.1328 179.7471 -61.1693 60.7019 -0.2704 118.8132 -119.3156</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">204</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 12561 NPrTT= 64750 LenC2= 10881 LenP2D= 34968.</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= 242 RedAO= T EigKep= 4.31D-04 NBF= 242</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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 27 out of a maximum of 204</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="105">0.00050 0.00160 0.00447 0.00777 0.01136 0.01260 0.01670 0.01936 0.01966 0.02029 0.02078 0.02104 0.02128 0.02142 0.02155 0.02160 0.02163 0.02180 0.02185 0.02195 0.02204 0.02214 0.02217 0.02260 0.02286 0.02331 0.02744 0.04334 0.04865 0.05491 0.05628 0.05760 0.07210 0.07455 0.08892 0.11238 0.12797 0.13323 0.14308 0.14723 0.15662 0.15834 0.15975 0.15997 0.15998 0.16006 0.16036 0.16158 0.16471 0.16638 0.21696 0.21929 0.22026 0.22204 0.22542 0.22753 0.23894 0.24431 0.24582 0.24765 0.24889 0.25208 0.25554 0.26031 0.26413 0.31740 0.32562 0.33894 0.33958 0.34090 0.34244 0.34432 0.34598 0.34669 0.34984 0.34989 0.35210 0.35251 0.35269 0.35284 0.35321 0.36359 0.36597 0.37562 0.38592 0.40901 0.41412 0.41681 0.42253 0.43400 0.44189 0.44825 0.45590 0.45691 0.45762 0.46443 0.46816 0.47031 0.47826 0.49141 0.50965 0.54028 0.54588 0.80612 0.91762</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.03882568D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00206176 0.00000726 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000691 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="194">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="194">2.82450 2.66266 2.35925 2.63422 2.78267 1.93068 2.59016 2.59273 2.71992 2.72972 2.76076 2.72197 2.75335 2.71728 2.72227 2.72050 2.89578 2.08495 2.09517 2.63285 2.06623 2.63538 2.07327 2.62850 2.06803 2.62962 2.06803 2.08637 2.08730 2.71250 2.07023 2.71093 2.07020 2.07051 2.07042 2.85707 2.07905 2.08068 2.08914 2.04031 2.21966 2.04435 1.96944 2.04701 2.13754 2.08145 2.06398 2.05969 2.16220 2.05978 2.06426 2.15349 2.06513 2.16447 2.04464 2.07360 2.16129 2.04756 2.07409 1.92796 1.91474 1.94529 1.88804 1.90106 1.88535 2.11804 2.09043 2.07326 2.11692 2.10571 2.06043 2.11556 2.03598 2.13131 2.11539 2.03669 2.13111 1.85862 1.90638 1.87693 1.95623 1.95069 1.91221 2.10030 2.09322 2.08950 2.09912 2.09442 2.08958 2.09412 2.09931 2.08931 2.09493 2.09968 2.08851 2.14136 1.92798 2.21371 1.91227 1.94005 1.90879 1.92839 1.88868 1.88466 -2.65239 -0.53650 1.53737 0.02602 -3.09921 -0.67929 2.48488 2.82183 -0.29719 -2.16642 -0.08658 2.00078 0.62852 2.70836 -1.48746 0.00319 -3.10504 -0.06573 3.10006 3.05708 -0.14483 -0.10688 2.97440 -3.11190 0.00250 0.05131 -3.11747 0.08386 -3.09161 -3.00102 0.10670 3.12538 -0.07497 -0.07653 3.00630 0.03858 -3.12756 -3.07722 0.03982 3.12916 -0.02927 -0.03964 3.08512 3.04932 -0.06490 -0.06072 3.10825 3.10536 -0.03399 -0.01329 3.13055 -0.96005 -3.04380 1.08496 -3.05601 1.14343 -1.01100 1.18198 -0.90177 -3.05620 -0.00265 3.11952 -3.08604 0.03613 0.01196 3.14105 -3.11322 0.01587 -0.01932 -3.12875 3.09339 -0.01604 -0.01495 3.13965 3.12427 -0.00431 0.05229 -3.12128 -3.06992 0.03969 0.01602 -3.13850 -3.11310 0.01556 -2.72551 -0.58919 1.49018 0.43329 2.56961 -1.63421</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="194">2.82447 2.66264 2.35925 2.63421 2.78262 1.93067 2.59016 2.59274 2.71991 2.72972 2.76076 2.72198 2.75333 2.71726 2.72227 2.72050 2.89576 2.08494 2.09518 2.63284 2.06622 2.63538 2.07327 2.62850 2.06804 2.62962 2.06803 2.08636 2.08731 2.71251 2.07023 2.71093 2.07020 2.07051 2.07042 2.85707 2.07900 2.08073 2.08913 2.04018 2.21969 2.04440 1.96949 2.04699 2.13754 2.08146 2.06397 2.05970 2.16220 2.05978 2.06426 2.15349 2.06513 2.16447 2.04465 2.07360 2.16130 2.04755 2.07409 1.92799 1.91473 1.94530 1.88804 1.90104 1.88535 2.11805 2.09040 2.07328 2.11693 2.10571 2.06042 2.11556 2.03595 2.13133 2.11539 2.03667 2.13112 1.85851 1.90640 1.87710 1.95619 1.95073 1.91213 2.10030 2.09322 2.08950 2.09911 2.09443 2.08958 2.09411 2.09932 2.08930 2.09492 2.09969 2.08850 2.14132 1.92796 2.21377 1.91225 1.93995 1.90890 1.92835 1.88895 1.88447 -2.65549 -0.53968 1.53420 0.02591 -3.09938 -0.67909 2.48498 2.82157 -0.29755 -2.16657 -0.08672 2.00063 0.62882 2.70866 -1.48717 0.00318 -3.10508 -0.06573 3.10006 3.05698 -0.14492 -0.10688 2.97441 -3.11182 0.00257 0.05130 -3.11749 0.08387 -3.09156 -3.00101 0.10674 3.12536 -0.07501 -0.07654 3.00627 0.03859 -3.12754 -3.07720 0.03985 3.12915 -0.02930 -0.03965 3.08508 3.04932 -0.06489 -0.06075 3.10823 3.10534 -0.03398 -0.01330 3.13056 -0.96046 -3.04415 1.08470 -3.05642 1.14308 -1.01125 1.18159 -0.90210 -3.05644 -0.00267 3.11951 -3.08604 0.03613 0.01196 3.14103 -3.11320 0.01587 -0.01932 -3.12875 3.09338 -0.01605 -0.01495 3.13967 3.12425 -0.00432 0.05232 -3.12125 -3.06989 0.03972 0.01603 -3.13851 -3.11308 0.01557 -2.73001 -0.59382 1.48531 0.42872 2.56491 -1.63914</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">0.000018 0.000003 0.012761 0.002062</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.682257e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">15 20 20 5 10 22 8 9 6 7 8 11 9 12 13 14 15 23 24 16 25 17 26 18 27 19 28 29 30 18 31 19 32 33 34 21 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.4947 1.409 1.2485 1.394 1.4725 1.0217 1.3707 1.372 1.4393 1.4445 1.4609 1.4404 1.457 1.4379 1.4406 1.4396 1.5324 1.1033 1.1087 1.3932 1.0934 1.3946 1.0971 1.3909 1.0944 1.3915 1.0944 1.1041 1.1046 1.4354 1.0955 1.4346 1.0955 1.0957 1.0956 1.5119 1.1002 1.101 1.1055</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">15 5 5 10 8 3 3 6 5 5 8 5 5 9 4 4 6 4 4 7 3 3 3 15 15 23 6 6 16 7 7 17 8 8 18 9 9 19 1 1 1 10 10 29 11 11 18 12 12 19 13 13 16 14 14 17 1 1 2 20 20 20 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">20 10 22 22 9 6 7 7 8 11 11 9 12 12 6 13 13 7 14 14 15 23 24 23 24 24 16 25 25 17 26 26 18 27 27 19 28 28 10 29 30 29 30 30 18 31 31 19 32 32 16 33 33 17 34 34 2 21 21 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">116.9011 127.1773 117.1326 112.8405 117.285 122.4722 119.2584 118.2572 118.0116 123.8849 118.017 118.2736 123.3857 118.3231 124.0151 117.1494 118.8087 123.8326 117.3168 118.8365 110.464 109.7068 111.4568 108.1769 108.9225 108.0227 121.3548 119.7727 118.7888 121.2908 120.6484 118.054 121.2124 116.6531 122.1151 121.2027 116.6937 122.1035 106.4912 109.2274 107.54 112.0836 111.7661 109.5613 120.3384 119.9328 119.7195 120.2705 120.0014 119.7243 119.984 120.2818 119.7087 120.0304 120.3028 119.6627 122.6911 110.4653 126.8361 109.5653 111.1566 109.3657 110.4889 108.2136 107.983</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">20 20 20 15 15 10 10 22 22 5 5 5 22 22 22 9 9 8 8 3 3 7 7 3 3 6 6 5 5 11 11 5 5 8 8 5 5 12 12 5 5 9 9 4 4 6 6 4 4 7 7 3 3 3 23 23 23 24 24 24 6 6 25 25 7 7 26 26 8 8 27 27 9 9 28 28 11 11 31 31 12 12 32 32 1 1 1 2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">15 15 15 20 20 5 5 5 5 10 10 10 10 10 10 8 8 9 9 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">10 29 30 2 21 6 7 6 7 15 23 24 15 23 24 6 13 7 14 8 11 8 11 9 12 9 12 4 13 4 13 16 25 16 25 4 14 4 14 17 26 17 26 18 27 18 27 19 28 19 28 1 29 30 1 29 30 1 29 30 18 31 18 31 19 32 19 32 16 33 16 33 17 34 17 34 13 33 13 33 14 34 14 34 35 36 37 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">-151.971 -30.7391 88.0849 1.491 -177.5714 -38.9204 142.373 161.6789 -17.0277 -124.1266 -4.9606 114.6364 36.0115 155.1776 -85.2254 0.183 -177.9055 -3.7661 177.6205 175.1576 -8.2983 -6.1235 170.4206 -178.2988 0.1433 2.9401 -178.6178 4.8049 -177.1363 -171.9455 6.1133 179.0713 -4.2954 -4.3847 172.2486 2.2104 -179.196 -176.3119 2.2817 179.2876 -1.6769 -2.271 176.7645 174.713 -3.7187 -3.4788 178.0895 177.9239 -1.9473 -0.7613 179.3676 -55.0069 -174.3968 62.1633 -175.0963 65.5138 -57.926 67.7225 -51.6674 -175.1072 -0.1517 178.7356 -176.8172 2.07 0.6852 179.9688 -178.3746 0.909 -1.107 -179.264 177.2381 -0.9189 -0.8567 179.8888 179.0075 -0.247 2.9962 -178.8361 -175.8934 2.2743 0.9178 -179.8229 -178.3678 0.8915 -156.1604 -33.7579 85.3809 24.8254 147.2279</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </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="-3.7923"
                                 y3="0.2809"
                                 z3="-0.3363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.5959"
                                 y3="0.1232"
                                 z3="1.0988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.9675"
                                 y3="0.0960"
                                 z3="-0.2124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.1999"
                                 y3="-0.2459"
                                 z3="0.0784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.4457"
                                 y3="-0.0198"
                                 z3="-0.1139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.2360"
                                 y3="1.1338"
                                 z3="-0.0903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.0339"
                                 y3="-1.2866"
                                 z3="-0.0412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="2.6283" y3="0.9719" z3="0.0081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.4341"
                                 y3="-1.3538"
                                 z3="0.0553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.6628"
                                 y3="1.2933"
                                 z3="0.1215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.6717"
                                 y3="2.4194"
                                 z3="-0.1617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.2640"
                                 y3="-2.4627"
                                 z3="-0.0626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.4205"
                                 y3="2.1167"
                                 z3="0.0320">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.0257"
                                 y3="-2.6122"
                                 z3="0.1280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.0422"
                                 y3="0.9594"
                                 z3="0.6634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.4857"
                                 y3="3.5478"
                                 z3="-0.1357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.8799"
                                 y3="-3.7085"
                                 z3="0.0113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.8629"
                                 y3="3.3958"
                                 z3="-0.0387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.2636"
                                 y3="-3.7829"
                                 z3="0.1068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.0623"
                                 y3="-0.0824"
                                 z3="0.0170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.7289"
                                 y3="-0.7832"
                                 z3="-1.1279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.5025"
                                 y3="-0.6914"
                                 z3="-0.5538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.2338"
                                 y3="1.8315"
                                 z3="0.9737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.8603"
                                 y3="1.8803"
                                 z3="-0.7828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.3045"
                                 y3="2.7400"
                                 z3="-0.4546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.8196"
                                 y3="-2.4593"
                                 z3="-0.1237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.5026"
                                 y3="2.0237"
                                 z3="0.1052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.1082"
                                 y3="-2.6970"
                                 z3="0.2036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.5628"
                                 y3="1.8836"
                                 z3="0.9417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.9573"
                                 y3="0.3166"
                                 z3="1.5487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.0567"
                                 y3="4.5406"
                                 z3="-0.2367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.2834"
                                 y3="-4.6155"
                                 z3="-0.0026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.5081"
                                 y3="4.2694"
                                 z3="-0.0286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.7543"
                                 y3="-4.7500"
                                 z3="0.1658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.7419"
                                 y3="-1.0740"
                                 z3="-0.8352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.7937"
                                 y3="-0.1104"
                                 z3="-1.9866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.1687"
                                 y3="-1.6853"
                                 z3="-1.3864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 16 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1940999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H16N2O2/c1-12(20)21-11-10-18-17-13-6-2-4-8-15(13)19-16-9-5-3-7-14(16)17/h2-9,18H,10-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,16,17,18,19,11,12,13,14,10,15,20,6,7,8,9,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.1/rA:37OO1NN2C3C3C3C3C3CC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s4s7;s3;s6;s7;s8;s9;s1s10;s11;s12;s13s16;s14s17;s1s2;s20;s3;s10;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.310271 0.000000 2.833555 4.810621 0.000000 7.024269 8.862480 4.191501 0.000000 4.254471 6.163767 1.421354 2.770148 0.000000 5.106051 7.007862 2.438719 2.406021 1.398544 0.000000 5.082947 6.873237 2.438543 2.406017 1.398587 2.429319 0.000000 6.466854 8.339507 3.707506 1.347110 2.400437 1.405131 2.765025 0.000000 6.449314 8.231119 3.707353 1.347006 2.400400 2.764923 1.405129 2.334271 0.000000 2.401938 4.218237 1.424240 5.100671 2.495079 2.910900 3.735578 4.304613 4.878126 0.000000 4.952874 6.792953 2.843894 3.681476 2.450114 1.405809 3.725607 2.439748 4.170154 2.607335 0.000000 4.904674 6.509544 2.843585 3.681520 2.450185 3.725636 1.405850 4.170299 2.439855 4.225398 4.900096 0.000000 7.451865 9.295567 4.837097 2.373330 3.665427 2.398560 4.157363 1.392379 3.608032 5.150334 2.772192 5.562674 0.000000 7.420965 9.097079 4.836927 2.373222 3.665440 4.157306 2.398564 3.608057 1.392425 6.102049 5.562575 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9.025925 6.303702 7.298036 6.868027 8.614735 8.268018 4.733500 7.222041 6.314304 9.667797 9.031365 3.669301 8.473044 7.316515 9.616102 8.625702 1.498757 0.000000 2.497170 4.488940 1.011325 4.765576 2.107141 3.323488 2.655249 4.488408 4.038143 2.102560 3.815490 2.549373 5.697764 4.965775 2.564643 5.203361 3.885622 6.002270 4.917039 3.656346 4.266201 0.000000 3.265943 4.686348 2.118893 4.977434 2.725969 2.778272 3.986858 4.072728 4.943995 1.095420 2.294709 4.664491 4.757168 6.213294 2.031540 3.401784 6.007124 4.500549 6.671193 4.385852 5.608859 2.961500 0.000000 2.547561 4.536797 2.075132 5.555899 3.061935 3.259431 4.353805 4.647391 5.440927 1.096054 2.662221 4.888045 5.348517 6.699635 2.082412 3.794076 6.274869 5.015879 7.061853 3.839880 4.709500 2.606550 1.865523 0.000000 4.269182 6.104065 2.736597 4.634707 2.880169 2.255157 4.263299 3.455660 4.951679 2.066352 1.068429 5.248328 3.808006 6.330537 3.451878 1.989737 6.572900 3.261207 7.032676 5.552027 6.503106 3.635870 1.931065 1.807571 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4232308 0.1932074 0.1366680</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                            size="242">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="242">1.13229 0.85938 0.94656 0.86757 1.05997 1.21240 1.19323 0.20005 0.39172 0.37162 1.13250 0.85919 0.97672 0.84433 1.22201 1.07276 1.09938 0.39104 0.37958 0.24324 1.15901 0.83127 0.80919 0.73079 0.95585 0.99674 1.18908 0.14237 0.16457 0.43062 1.15960 0.83039 0.87401 0.74796 1.16550 0.92775 0.88031 0.30716 -0.17129 0.28548 1.17435 0.81369 0.76505 0.30848 0.83296 0.97760 0.77775 -0.02711 -0.11759 0.19442 1.17417 0.81373 0.75340 0.37846 0.93708 0.92712 0.82599 -0.06309 -0.11964 0.21404 1.17416 0.81372 0.75188 0.38872 0.93929 0.92761 0.82458 -0.14851 -0.13487 0.21998 1.17426 0.81373 0.77194 0.30205 0.93073 0.91904 0.79069 0.10689 0.03522 0.20968 1.17426 0.81372 0.77126 0.31066 0.92073 0.92859 0.79102 0.16436 0.00071 0.20788 1.17420 0.81414 0.73146 0.63728 0.88017 0.85737 0.94601 0.08381 0.09675 0.20012 1.17427 0.81390 0.75210 0.51172 0.96640 0.92451 0.76796 0.09685 -0.05015 0.25440 1.17431 0.81399 0.74891 0.53621 0.93777 0.92879 0.77418 0.16645 0.04271 0.25740 1.17435 0.81397 0.75543 0.53434 0.95445 0.92468 0.75353 0.19832 -0.00160 0.22604 1.17435 0.81396 0.75611 0.53217 0.95587 0.92493 0.75023 0.18260 0.00757 0.22634 1.17430 0.81409 0.74308 0.62300 0.86949 0.92089 0.84024 0.06573 0.18954 0.10221 1.17434 0.81401 0.74967 0.55204 0.92827 0.94622 0.76350 0.03299 0.17785 0.24697 1.17435 0.81407 0.75301 0.52845 0.93099 0.94048 0.76268 0.02712 0.11929 0.23922 1.17438 0.81408 0.75677 0.52722 0.93480 0.94198 0.74853 0.01144 0.07689 0.24142 1.17438 0.81409 0.75599 0.52901 0.92660 0.94653 0.75340 -0.02049 0.11292 0.24376 1.17458 0.81405 0.81242 0.18667 0.80227 0.76981 0.89532 0.07697 0.12782 0.06209 1.17413 0.81430 0.72860 0.70209 0.93679 0.92389 0.90452 0.20263 0.19319 0.17751 0.49780 0.18477 0.51407 0.22272 0.52036 0.25710 0.52920 0.22532 0.52479 0.27513 0.51605 0.21773 0.51603 0.21727 0.51612 0.24990 0.51494 0.24185 0.52246 0.24265 0.52092 0.24477 0.52075 0.24452 0.52011 0.24318 0.50779 0.24276 0.50750 0.24401 0.50801 0.24962</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.3098 0.3295 -1.7237</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7463</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-133.2733 -103.8313 -128.3288</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.7229 12.2561 0.6713</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.4622 17.9798 -6.5177 2.7229 12.2561 0.6713</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">59.3231 -8.1318 1.4551 20.8368 -13.7570 -76.9252 5.8929 1.4445 -0.1392 -4.8758</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6968.0709 -2838.9229 -285.4362 138.8943 468.2429 -31.7805 -25.5526 -11.0035 -4.6074 -1454.8481 -1242.1074 -645.1479 3.4789 -1.9656 -9.9287</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="-3.733677"
                                 y3="-0.081738"
                                 z3="-0.11172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.752935"
                                 y3="0.246019"
                                 z3="1.0105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.006171"
                                 y3="0.398567"
                                 z3="-0.469224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.181777"
                                 y3="-0.251414"
                                 z3="0.265607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.360961"
                                 y3="0.214775"
                                 z3="-0.268432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.282109"
                                 y3="1.316103"
                                 z3="-0.167433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.887996"
                                 y3="-1.12751"
                                 z3="-0.184187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.676403"
                                 y3="1.017458"
                                 z3="0.150491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.314001"
                                 y3="-1.294767"
                                 z3="0.06362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.860508"
                                 y3="1.4408"
                                 z3="0.124228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.926887"
                                 y3="2.686904"
                                 z3="-0.431042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.072813"
                                 y3="-2.306357"
                                 z3="-0.30002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.599838"
                                 y3="2.110459"
                                 z3="0.317327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.855229"
                                 y3="-2.627007"
                                 z3="0.132433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.039688"
                                 y3="0.806698"
                                 z3="0.869645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.857433"
                                 y3="3.71531"
                                 z3="-0.298417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.630264"
                                 y3="-3.582567"
                                 z3="-0.226531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.202723"
                                 y3="3.427459"
                                 z3="0.111084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.040171"
                                 y3="-3.744879"
                                 z3="-0.017285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.112714"
                                 y3="-0.293942"
                                 z3="0.08464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.651953"
                                 y3="-1.2563"
                                 z3="-0.949244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.538718"
                                 y3="-0.403198"
                                 z3="-0.81183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.275439"
                                 y3="2.034393"
                                 z3="0.84716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.25344"
                                 y3="2.131806"
                                 z3="-0.64867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.075653"
                                 y3="2.927622"
                                 z3="-0.795035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.013054"
                                 y3="-2.224524"
                                 z3="-0.433736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.627604"
                                 y3="1.848068"
                                 z3="0.586517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.931854"
                                 y3="-2.711717"
                                 z3="0.309393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.751728"
                                 y3="1.564326"
                                 z3="1.241048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.700972"
                                 y3="0.174365"
                                 z3="1.709565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.567697"
                                 y3="4.74726"
                                 z3="-0.524905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.010735"
                                 y3="-4.466347"
                                 z3="-0.316972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.920918"
                                 y3="4.246243"
                                 z3="0.230572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.468014"
                                 y3="-4.752102"
                                 z3="0.03593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.733433"
                                 y3="-1.096449"
                                 z3="-1.072744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.132244"
                                 y3="-1.13692"
                                 z3="-1.912547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.493431"
                                 y3="-2.293896"
                                 z3="-0.602189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 16 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1940999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H16N2O2/c1-12(20)21-11-10-18-17-13-6-2-4-8-15(13)19-16-9-5-3-7-14(16)17/h2-9,18H,10-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,16,17,18,19,11,12,13,14,10,15,20,6,7,8,9,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.1/rA:37OO1NN2C3C3C3C3C3CC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s4s7;s3;s6;s7;s8;s9;s1s10;s11;s12;s13s16;s14s17;s1s2;s20;s3;s10;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.333283 0.000000 2.792452 4.974397 0.000000 6.927818 8.979498 4.301321 0.000000 4.108350 6.246309 1.393969 2.908527 0.000000 5.207223 7.212798 2.483783 2.500674 1.439318 0.000000 4.739066 6.885915 2.449087 2.496255 1.444504 2.475247 0.000000 6.508925 8.508141 3.785290 1.370654 2.486174 1.460931 2.812702 0.000000 6.170623 8.267168 3.764950 1.372012 2.490651 2.816883 1.457009 2.342064 0.000000 2.425398 4.167010 1.472524 5.320546 2.567536 3.158584 3.774335 4.556694 4.991345 0.000000 5.430304 7.256445 2.995774 3.768762 2.541286 1.440406 3.822592 2.487174 4.245289 3.103332 0.000000 4.412908 6.493954 2.917096 3.769400 2.537742 3.821281 1.437922 4.246102 2.485653 4.237794 5.067472 0.000000 7.666175 9.561955 4.976400 2.399145 3.798295 2.497571 4.253239 1.440562 3.648740 5.504644 2.834962 5.685884 0.000000 7.067650 9.117334 4.942317 2.401627 3.802340 4.255907 2.493741 3.648894 1.439627 6.227784 5.680991 2.834020 4.799189 0.000000 1.494663 2.774151 2.468670 6.339644 3.634558 4.473584 4.503157 5.765006 5.807566 1.532383 4.578284 4.554876 6.788825 6.861768 0.000000 6.761134 8.465634 4.385225 4.219824 3.807108 2.470698 4.940219 2.854932 5.043847 4.378939 1.393242 6.280553 2.447583 6.434766 5.814309 0.000000 5.595799 7.545433 4.311177 4.224807 3.807110 4.942202 2.468911 5.048668 2.855378 5.617934 6.279815 1.394583 6.443965 2.447941 5.825444 7.400684 0.000000 7.776743 9.546430 5.217828 3.682176 4.305923 2.867778 5.117898 2.467118 4.805361 5.439052 2.453925 6.545379 1.390944 6.064467 6.812598 1.435393 7.474756 0.000000 6.838482 8.815674 5.162615 3.686135 4.308327 5.119643 2.864609 4.807576 2.466694 6.490499 6.540522 2.453524 6.068732 1.391536 6.878115 7.467721 1.434561 7.267079 0.000000 1.409018 1.248463 4.201193 8.296574 5.508591 6.599208 6.064291 7.899015 7.493877 3.686156 6.754862 5.575614 9.041230 8.302625 2.474890 8.050080 6.625230 9.110215 7.942488 0.000000 2.400172 2.471388 4.955027 8.973318 6.227576 7.437049 6.585805 8.702924 8.030181 4.775117 7.687557 5.856369 9.926474 8.684527 3.793184 9.029472 6.737958 10.073091 8.138202 1.511895 0.000000 2.326228 4.637025 1.021671 4.844273 2.070255 3.365755 2.609120 4.550996 4.050278 2.092864 3.971516 2.545781 5.830799 5.014352 2.558148 5.362793 3.893000 6.164978 4.960502 3.686332 4.203019 0.000000 3.382365 4.824203 2.116908 5.042806 2.689491 2.843658 3.967588 4.139632 4.957955 1.103308 2.628652 4.687848 4.904572 6.269123 2.149492 3.735334 6.027831 4.747249 6.718669 4.552720 5.762777 2.960306 0.000000 2.716467 4.307610 2.142895 6.004767 3.264151 3.660201 4.550550 5.117009 5.754153 1.108719 3.235734 5.022978 5.932492 7.025306 2.163187 4.419213 6.414672 5.659121 7.305421 3.820661 4.808274 2.638881 1.789827 0.000000 4.785844 6.533184 2.714431 4.673551 2.797763 2.198726 4.212582 3.480884 4.927099 2.498277 1.093399 5.259431 3.926109 6.348556 4.006867 2.145671 6.572980 3.437824 7.043002 6.043533 6.973099 3.638021 2.221294 2.323252 0.000000 3.478076 5.536775 2.623339 4.688160 2.804536 4.227851 2.209005 4.946095 3.490144 3.803169 5.280673 1.097125 6.374554 3.930159 3.872254 6.598457 2.141894 7.072093 3.436145 4.561038 4.766822 1.933005 4.455099 4.534575 5.249177 0.000000 8.609454 10.511989 5.912281 2.569285 4.647884 3.470413 4.840736 2.164999 3.937460 6.517298 3.928661 6.228268 1.094357 4.834647 7.742866 3.455944 6.792023 2.179633 6.191967 9.985684 10.847348 6.711714 5.911731 6.996782 5.019437 7.031639 0.000000 8.115077 10.150610 5.887631 2.572474 4.652903 4.844775 3.466757 3.938039 2.164624 7.129455 6.222795 3.927836 4.833599 1.094354 7.829146 6.780806 3.456311 6.185502 2.180047 9.364846 9.775058 6.042645 7.066162 7.914257 7.005855 5.024113 4.620878 0.000000 2.130688 2.407470 3.438329 7.233388 4.584107 5.233064 5.550164 6.542878 6.808364 2.199832 5.093674 5.655457 7.429471 7.902416 1.104057 6.201563 6.917091 7.287830 7.957208 2.577348 4.045264 3.603176 2.551102 2.477486 4.417889 4.965946 8.409645 8.842509 0.000000 2.109300 3.131821 2.769430 6.072318 3.645483 4.548805 4.261675 5.661950 5.478818 2.196254 4.904735 4.229220 6.736987 6.419221 1.104554 6.111411 5.381463 6.927581 6.389125 2.945537 4.221890 2.835816 2.497117 3.097279 4.554750 3.632833 7.600694 7.367790 1.804325 0.000000 7.182931 8.729851 5.053616 5.311959 4.697383 3.461529 5.923766 3.949280 6.116324 4.806936 2.159748 7.213790 3.433900 7.514629 6.220996 1.095520 8.387718 2.195374 8.520407 8.391255 9.399262 6.021574 4.162407 4.632170 2.466708 7.434672 4.359312 7.869030 6.445614 6.642723 0.000000 5.755625 7.545956 4.968044 5.319511 4.696107 5.927102 3.460229 6.124651 3.950718 6.205699 7.215342 2.161672 7.529472 3.434951 6.195775 8.392253 1.095504 8.533564 2.194663 6.603063 6.521312 4.369073 6.724158 6.976774 7.409692 2.458465 7.886846 4.360627 7.265774 5.734147 9.350147 0.000000 8.800079 10.497309 6.290511 4.558122 5.401391 3.963261 6.184485 3.461254 5.771727 6.427028 3.439984 7.617480 2.161525 6.956068 7.790309 2.195378 8.504563 1.095668 8.213201 10.111433 11.104494 7.246483 5.681072 6.585332 4.331651 8.164324 2.525340 6.958415 8.190435 7.913093 2.521788 9.574284 0.000000 7.764990 9.670316 6.233340 4.562719 5.403904 6.186343 3.960123 5.774459 3.460875 7.556185 7.611304 3.439697 6.960959 2.162239 7.869569 8.495980 2.194088 8.212835 1.095619 8.794600 8.895227 5.973740 7.792820 8.375500 8.132583 4.327478 6.966292 2.526021 8.946215 7.334136 9.558399 2.519998 9.116964 0.000000 3.309342 2.665240 5.949860 10.040750 7.259247 8.419555 7.673114 9.721621 9.120676 5.622791 8.567733 6.956003 10.908393 9.784554 4.586785 9.877024 7.817985 10.981547 9.225199 2.147158 1.100184 5.247260 6.578594 5.538214 7.784363 5.865460 11.853122 10.875097 4.617783 5.061319 10.166505 7.557915 11.989920 9.962910 0.000000 2.512444 3.292717 4.633074 8.640105 5.891137 7.085666 6.263434 8.358972 7.705629 4.636523 7.316389 5.573190 9.579512 8.378665 3.987108 8.660550 6.483081 9.715981 7.863650 2.167890 1.101046 3.829276 5.705098 4.535357 6.583194 4.509711 10.507621 9.464400 4.375810 4.555243 9.024318 6.313541 10.748540 8.638867 1.808512 0.000000 2.868962 3.019815 5.234744 8.954554 6.377989 7.689542 6.500600 8.847473 7.899213 5.260587 8.127617 5.574454 10.145511 8.387536 4.219104 9.499371 6.269086 10.433875 7.694324 2.148603 1.105524 4.388445 6.214995 5.485121 7.526870 4.484080 11.000193 9.478478 4.617026 4.385698 9.972130 5.904308 11.493340 8.356709 1.786871 1.784962 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4168492 0.1879917 0.1337713</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= 238 238 238 238 238 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 12561 NPrTT= 64750 LenC2= 10854 LenP2D= 34660.</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= 242 RedAO= T EigKep= 4.61D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 236 236 236 236 236 MxSgAt= 37 MxSgA2= 37.</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">-915.771437153702</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.885428424183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113991270481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.923877689759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038449265576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.466871019074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.457006670685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.092426557341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.625555538266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.116082304666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023655747325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.128796961888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012714657222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.131448192110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002651230222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.131563690308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115498198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.131569143907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005453599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.131601073766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031929859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.131601212733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000138967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.131601446055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000233322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.131601605027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000158971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.131601624208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.131601626521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.131601626613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.131601626638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.131601626661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-916.131601627</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.134658522558e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.253501416504e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.864473430272e+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=439654942.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197704 IEndB=      197704 NGot=  2818572288 MDV=  2386091679</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2386091679 LenY=  2386032674</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=  29403 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">-1.30217345e+00 1.29617009e-01 -6.78175385e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004814756 -0.007988441 -0.022708916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007499581 0.012497328 0.039184626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045626647 -0.009913287 0.005405053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037890578 -0.002623899 0.002498534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.054358824 0.004383122 -0.007467578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031495356 0.004276217 0.001969894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025035255 -0.005080607 -0.004507941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007355874 -0.015504521 0.005415965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008878127 0.014645913 -0.000804747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049601488 -0.008941120 0.007793215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019165075 0.049420620 -0.017221229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006489772 -0.022226462 0.000360135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025984639 0.034728532 0.000612043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019550196 -0.038039093 0.002536495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011818133 0.009759375 0.023162832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013338165 0.000288324 -0.000798286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028476500 0.001431171 -0.002468039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030576038 -0.006792259 0.005479241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030737480 0.003903901 0.001812085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016557031 -0.019136169 -0.031972620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006972856 -0.002722146 0.000190903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004696020 -0.004321719 -0.000809500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008627337 0.003807372 -0.005919388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003260746 0.014770998 -0.000824886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010499987 -0.011875219 0.000237537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006947170 0.003347335 0.000549185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003497181 -0.005039951 -0.000042546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004343291 0.004350945 0.000095287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002682243 0.005033247 0.003821896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000630905 -0.001666565 0.006829507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004072052 0.004999122 -0.000687442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004330042 -0.005154674 0.000020304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005423234 0.004437328 0.000484557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003781095 -0.005195232 0.000431934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003650178 -0.000837624 0.001567977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002135895 0.000911231 -0.007947325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003867103 -0.003933094 -0.006278762</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.054358824</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015876105</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-916.183544358541</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.183948643287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000404284746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.183945138702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003504585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.183950152240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005013538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.184026931921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076779681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.184027294634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000362714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.184027377897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.184027509363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000131466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.184027550829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.184027551804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.184027551861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.184027551978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.184027551978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-916.184027552</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.116782460477e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.197029717258e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.837436390542e+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=439654942.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197704 IEndB=      197704 NGot=  2818572288 MDV=  2386091679</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2386091679 LenY=  2386032674</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=  29403 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="242">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="242">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="242">-18.824900 -18.778308 -14.029928 -13.976805 -10.049030 -9.975158 -9.967026 -9.959646 -9.935943 -9.935885 -9.923744 -9.920383 -9.920146 -9.914015 -9.910310 -9.909877 -9.908229 -9.907425 -9.907159 -9.900613 -9.899384 -1.023574 -0.948873 -0.877346 -0.850581 -0.775317 -0.760667 -0.738842 -0.709917 -0.687002 -0.681028 -0.674887 -0.651930 -0.607862 -0.591202 -0.567602 -0.550991 -0.533934 -0.522688 -0.503240 -0.487847 -0.471615 -0.465625 -0.454180 -0.437440 -0.430705 -0.422832 -0.417260 -0.409509 -0.407512 -0.397938 -0.392300 -0.380437 -0.378808 -0.373161 -0.370967 -0.366726 -0.357175 -0.342090 -0.337884 -0.325747 -0.324030 -0.312169 -0.309221 -0.303473 -0.295802 -0.280355 -0.275463 -0.245929 -0.230734 -0.223057 -0.222402 -0.194433 -0.170734 -0.091793 -0.062528 -0.046095 -0.032925 -0.001760 0.015440 0.023401 0.067532 0.072107 0.080411 0.092971 0.093786 0.102747 0.111458 0.115954 0.121701 0.131159 0.133164 0.137107 0.141391 0.143522 0.146549 0.150663 0.157880 0.161052 0.166925 0.176035 0.181552 0.189739 0.194633 0.202732 0.210567 0.218520 0.223290 0.232218 0.238252 0.239888 0.240589 0.245761 0.250936 0.255813 0.260323 0.260882 0.270491 0.283430 0.284338 0.291814 0.297163 0.302672 0.318050 0.319477 0.326305 0.333332 0.344413 0.348899 0.353856 0.356191 0.360520 0.368118 0.370622 0.372878 0.380467 0.382414 0.387722 0.390968 0.392826 0.397763 0.402134 0.408105 0.420062 0.422049 0.427745 0.432697 0.449089 0.457835 0.470938 0.475813 0.484514 0.492689 0.496765 0.510507 0.518771 0.529993 0.540543 0.558437 0.561103 0.565187 0.590356 0.604076 0.613658 0.621237 0.626659 0.635054 0.639571 0.656033 0.667771 0.682462 0.689159 0.707007 0.712321 0.729012 0.742216 0.780970 0.794995 0.810898 0.825206 0.831583 0.842939 0.858155 0.869057 0.883276 0.914934 0.921802 0.936350 0.944221 0.963542 0.975584 0.983426 0.988618 0.997815 1.004487 1.023641 1.026224 1.057110 1.071444 1.084965 1.108339 1.116848 1.133770 1.141815 1.152558 1.169862 1.175760 1.208135 1.225698 1.241184 1.246541 1.276885 1.295005 1.339243 1.368783 1.459115 1.481469 1.503242 1.536561 1.603721 1.663646 22.262119 22.342274 22.450625 22.481312 22.514954 22.568181 22.570479 22.585669 22.597690 22.606659 22.637899 22.683008 22.690307 22.698180 22.758416 22.779292 22.792164 31.520142 31.596383 41.469535 41.498430</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="242">29.116318 29.117242 22.046254 22.045313 15.958586 15.958179 15.955309 15.957814 15.953397 15.953880 15.954982 15.953094 15.952862 15.954549 15.954169 15.955686 15.955750 15.955625 15.955655 15.954054 15.954048 2.487619 2.795647 1.810224 1.832711 1.499073 1.638961 1.570611 1.614088 1.584082 1.632882 1.672168 1.692177 1.654389 1.532728 1.595110 1.449410 1.529495 1.693875 1.468674 1.337289 1.296708 1.187352 1.522671 1.664967 1.401224 1.478841 1.290570 1.355439 1.536429 1.485041 1.200264 1.296375 1.364340 1.340509 1.290275 1.301964 1.359441 1.527104 1.384464 2.180036 0.995985 1.407512 1.429354 1.445033 1.415368 1.220867 2.170242 2.430651 1.153178 1.232954 1.401217 1.902440 1.516329 1.508207 2.259383 1.474171 1.444916 1.646633 1.714196 1.919525 1.570235 1.319578 1.237285 1.323789 1.728491 1.524895 1.364303 1.255520 1.269197 1.257097 1.151038 1.327279 1.292418 1.571082 1.212820 1.466369 1.349769 1.368240 1.493676 1.393959 1.479089 1.668486 1.650455 1.481071 1.500745 1.213039 1.212647 1.265104 1.708896 1.636288 1.204568 1.225143 1.355958 1.623382 1.656280 1.170932 1.511521 1.381899 1.393347 1.580591 1.681700 1.674643 1.507049 1.932081 1.759670 1.485149 1.733923 1.919017 1.744711 2.464611 1.859975 1.567051 1.896793 1.475954 2.198879 1.657447 1.697967 1.857737 1.794679 1.504420 2.062938 2.086514 2.133179 1.773825 2.120462 2.123657 2.088958 2.175340 1.596719 2.452593 2.531265 2.030348 2.162626 2.055783 2.372855 2.283784 1.977592 1.924880 1.907858 2.174039 2.446267 1.993372 2.467553 2.272974 3.153012 2.393418 2.105151 2.877008 2.636882 2.533816 2.708954 2.642954 2.304927 2.570329 2.376198 2.605625 2.246048 2.463904 2.512216 2.683016 2.289479 2.842064 2.911911 2.764140 2.785033 2.915036 2.883492 2.817996 2.918129 2.807935 2.810268 2.928699 2.799770 2.687732 2.796243 2.679692 2.662376 2.664466 2.718752 2.760809 2.827525 2.740606 2.691355 2.609687 2.880439 2.778703 2.866179 2.898232 2.761436 2.869958 2.852074 2.848681 2.875661 2.853215 3.464039 3.229668 3.208365 4.024826 5.054221 5.135999 57.413590 57.405372 57.406930 57.407969 57.411119 57.399420 57.397532 57.386397 57.383025 57.415809 57.407077 57.397501 57.401898 57.404463 57.396412 57.382914 57.378847 80.071044 80.067056 105.850814 105.845320</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.116782460477D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9366.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Sep  3 02:04:40 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.234794 -0.220733 -0.409494 -0.006855 0.300411 0.158743 0.243447 -0.054238 -0.083208 -0.421325 -0.211964 -0.380719 -0.333518 -0.324139 -0.342570 -0.385863 -0.289671 -0.227493 -0.236193 0.277998 -0.757637 0.317433 0.263213 0.222538 0.245481 0.200078 0.266223 0.266700 0.233977 0.243211 0.234891 0.234312 0.234737 0.236704 0.249456 0.248490 0.242372</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-9.97516 -9.96703 -9.95965 -9.93594 -9.93589 -9.92374 -9.92038 -9.92015 -9.91401 -9.91031 -9.90988 -9.90823 -9.90742 -9.90716 -9.90061 -9.89938 -1.02357 -0.94887 -0.87735 -0.85058 -0.77532 -0.76067 -0.73884 -0.70992 -0.68700 -0.68103 -0.67489 -0.65193 -0.60786 -0.59120 -0.56760 -0.55099 -0.53393 -0.52269 -0.50324 -0.48785 -0.47161 -0.46563 -0.45418 -0.43744 -0.43070 -0.42283 -0.41726 -0.40951 -0.40751 -0.39794 -0.39230 -0.38044 -0.37881 -0.37316 -0.37097 -0.36673 -0.35717 -0.34209 -0.33788 -0.32575 -0.32403 -0.31217 -0.30922 -0.30347 -0.29580 -0.28036 -0.27546 -0.24593 -0.23073 -0.22306 -0.22240 -0.19443 -0.17073</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.09179 -0.06253 -0.04610 -0.03293 -0.00176 0.01544 0.02340 0.06753 0.07211 0.08041 0.09297 0.09379 0.10275 0.11146 0.11595 0.12170 0.13116 0.13316 0.13711 0.14139 0.14352 0.14655 0.15066 0.15788 0.16105 0.16692 0.17604 0.18155 0.18974 0.19463 0.20273 0.21057 0.21852 0.22329 0.23222 0.23825 0.23989 0.24059 0.24576 0.25094 0.25581 0.26032 0.26088 0.27049 0.28343 0.28434 0.29181 0.29716 0.30267 0.31805 0.31948 0.32631 0.33333 0.34441 0.34890 0.35386 0.35619 0.36052 0.36812 0.37062 0.37288 0.38047 0.38241 0.38772 0.39097 0.39283 0.39776 0.40213 0.40810 0.42006 0.42205 0.42774 0.43270 0.44909 0.45783 0.47094 0.47581 0.48451 0.49269 0.49676 0.51051 0.51877 0.52999 0.54054 0.55844 0.56110 0.56519 0.59036 0.60408 0.61366 0.62124 0.62666 0.63505 0.63957 0.65603 0.66777 0.68246 0.68916 0.70701 0.71232 0.72901 0.74222 0.78097 0.79499 0.81090 0.82521 0.83158 0.84294 0.85815 0.86906 0.88328 0.91493 0.92180 0.93635 0.94422 0.96354 0.97558 0.98343 0.98862 0.99782 1.00449 1.02364 1.02622 1.05711 1.07144 1.08497 1.10834 1.11685 1.13377 1.14181 1.15256 1.16986 1.17576 1.20813 1.22570 1.24118 1.24654 1.27689 1.29501 1.33924 1.36878 1.45911 1.48147 1.50324 1.53656 1.60372 1.66365 22.26212 22.34227 22.45062 22.48131 22.51495 22.56818 22.57048 22.58567 22.59769 22.60666 22.63790 22.68301 22.69031 22.69818 22.75842 22.77929 22.79216 31.52014 31.59638 41.46954 41.49843</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="242">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="242">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="242">-18.82490 -18.77831 -14.02993 -13.97681 -10.04903 -9.97516 -9.96703 -9.95965 -9.93594 -9.93589 -9.92374 -9.92038 -9.92015 -9.91401 -9.91031 -9.90988 -9.90823 -9.90742 -9.90716 -9.90061 -9.89938 -1.02357 -0.94887 -0.87735 -0.85058 -0.77532 -0.76067 -0.73884 -0.70992 -0.68700 -0.68103 -0.67489 -0.65193 -0.60786 -0.59120 -0.56760 -0.55099 -0.53393 -0.52269 -0.50324 -0.48785 -0.47161 -0.46563 -0.45418 -0.43744 -0.43070 -0.42283 -0.41726 -0.40951 -0.40751 -0.39794 -0.39230 -0.38044 -0.37881 -0.37316 -0.37097 -0.36673 -0.35717 -0.34209 -0.33788 -0.32575 -0.32403 -0.31217 -0.30922 -0.30347 -0.29580 -0.28036 -0.27546 -0.24593 -0.23073 -0.22306 -0.22240 -0.19443 -0.17073 -0.09179 -0.06253 -0.04610 -0.03293 -0.00176 0.01544 0.02340 0.06753 0.07211 0.08041 0.09297 0.09379 0.10275 0.11146 0.11595 0.12170 0.13116 0.13316 0.13711 0.14139 0.14352 0.14655 0.15066 0.15788 0.16105 0.16692 0.17604 0.18155 0.18974 0.19463 0.20273 0.21057 0.21852 0.22329 0.23222 0.23825 0.23989 0.24059 0.24576 0.25094 0.25581 0.26032 0.26088 0.27049 0.28343 0.28434 0.29181 0.29716 0.30267 0.31805 0.31948 0.32631 0.33333 0.34441 0.34890 0.35386 0.35619 0.36052 0.36812 0.37062 0.37288 0.38047 0.38241 0.38772 0.39097 0.39283 0.39776 0.40213 0.40810 0.42006 0.42205 0.42774 0.43270 0.44909 0.45783 0.47094 0.47581 0.48451 0.49269 0.49676 0.51051 0.51877 0.52999 0.54054 0.55844 0.56110 0.56519 0.59036 0.60408 0.61366 0.62124 0.62666 0.63505 0.63957 0.65603 0.66777 0.68246 0.68916 0.70701 0.71232 0.72901 0.74222 0.78097 0.79499 0.81090 0.82521 0.83158 0.84294 0.85815 0.86906 0.88328 0.91493 0.92180 0.93635 0.94422 0.96354 0.97558 0.98343 0.98862 0.99782 1.00449 1.02364 1.02622 1.05711 1.07144 1.08497 1.10834 1.11685 1.13377 1.14181 1.15256 1.16986 1.17576 1.20813 1.22570 1.24118 1.24654 1.27689 1.29501 1.33924 1.36878 1.45911 1.48147 1.50324 1.53656 1.60372 1.66365 22.26212 22.34227 22.45062 22.48131 22.51495 22.56818 22.57048 22.58567 22.59769 22.60666 22.63790 22.68301 22.69031 22.69818 22.75842 22.77929 22.79216 31.52014 31.59638 41.46954 41.49843</array>
                        <matrix cols="242"
                                dataType="xsd:double"
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                           <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>
                        </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="242">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="242">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="242">1.13241 0.85932 0.94992 0.89195 1.04184 1.18940 1.18283 0.22929 0.40517 0.41017 1.13255 0.85915 0.97833 0.85597 1.22423 1.07988 1.06961 0.39231 0.35781 0.28947 1.15906 0.83126 0.80944 0.74911 0.95298 1.01884 1.15271 0.11115 0.22702 0.40830 1.15975 0.83025 0.88293 0.78377 1.12188 0.92139 0.88080 0.28097 -0.10034 0.29250 1.17439 0.81382 0.76220 0.34052 0.83776 0.95075 0.77294 -0.02922 -0.10907 0.19738 1.17428 0.81384 0.74647 0.45097 0.89739 0.90957 0.81832 -0.10644 -0.11646 0.20154 1.17428 0.81382 0.74541 0.47208 0.91115 0.90378 0.81181 -0.17815 -0.13243 0.22695 1.17439 0.81379 0.76626 0.40693 0.90509 0.89404 0.77592 0.08857 0.05303 0.21725 1.17439 0.81378 0.76610 0.40570 0.88816 0.91258 0.77652 0.15645 -0.00572 0.21296 1.17429 0.81423 0.73178 0.64717 0.87163 0.86165 0.91307 0.08387 0.11452 0.17747 1.17436 0.81401 0.75123 0.54623 0.93224 0.90755 0.78021 0.14453 0.02179 0.24232 1.17436 0.81403 0.74858 0.54917 0.92611 0.91836 0.77418 0.15411 0.03297 0.26383 1.17440 0.81400 0.75616 0.54479 0.92990 0.91724 0.76024 0.19166 0.00274 0.22714 1.17440 0.81399 0.75666 0.54304 0.94551 0.91072 0.75019 0.16202 0.02653 0.23038 1.17442 0.81412 0.74576 0.63963 0.88024 0.87018 0.83273 0.08661 0.16111 0.10182 1.17439 0.81412 0.75048 0.55285 0.89910 0.93631 0.77469 -0.00339 0.15802 0.23507 1.17440 0.81412 0.75218 0.54618 0.91241 0.93212 0.76178 0.04322 0.10407 0.24155 1.17442 0.81413 0.75513 0.54633 0.90619 0.93607 0.76133 0.04707 0.06679 0.22633 1.17442 0.81413 0.75507 0.54518 0.90670 0.94318 0.75418 -0.01679 0.11580 0.24353 1.17471 0.81406 0.81597 0.21699 0.78136 0.79534 0.83984 0.06534 0.11630 0.07490 1.17417 0.81435 0.72778 0.71326 0.94392 0.90312 0.90009 0.21324 0.18292 0.17315 0.49443 0.18316 0.50985 0.23529 0.51270 0.26295 0.52097 0.23241 0.51909 0.28310 0.51247 0.22319 0.51244 0.22268 0.50695 0.24164 0.51190 0.24681 0.51635 0.25727 0.51630 0.25834 0.51572 0.25422 0.51563 0.25410 0.50401 0.24348 0.50469 0.24658 0.50153 0.24671</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.292307 -0.239307 -0.419873 -0.053895 0.288527 0.210521 0.251310 -0.095266 -0.100913 -0.389685 -0.314464 -0.355687 -0.318253 -0.313447 -0.306614 -0.291644 -0.282031 -0.233789 -0.235417 0.305186 -0.745991 0.322407 0.254861 0.224342 0.246628 0.197817 0.264343 0.264883 0.251412 0.241282 0.226373 0.225359 0.230060 0.230276 0.252516 0.248721 0.251761</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.35370640e+00 -4.55777279e-02 -5.35191138e-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">-3.4408 -0.1158 -1.3603</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7017</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-131.8113 -104.3643 -127.7336</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.7060 11.2796 1.1440</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.5083 16.9388 -6.4305 7.7060 11.2796 1.1440</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">79.0372 -18.2557 8.8595 19.2097 -39.5839 -66.5311 -0.1378 -3.3654 -1.5445 -3.0960</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7174.1793 -2922.3425 -306.1457 104.6507 495.0023 -205.7230 -64.7061 0.5144 -42.9939 -1466.4398 -1247.5888 -663.1050 10.3091 13.1740 -80.2992</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">-916.1840276</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.355E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.643E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.8126339,12.5935625,-4.7809287,5.7292219,8.3860724,0.8505708</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H16N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.3537064 -0.0455777 -0.5351911</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="-3.73367655"
                        y3="-0.08173767"
                        z3="-0.11171992">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000005802 0.000004218 0.000004038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000004870 -0.000003164 -0.000001197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000007772 0.000003091 0.000015662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000005986 0.000003169 0.000002216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000000932 -0.000002730 -0.000004680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000950 -0.000001362 0.000000459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000880 -0.000002435 0.000002013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000731 -0.000001672 -0.000000412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000007822 -0.000003645 0.000000559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000011022 -0.000009254 -0.000000681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000145 0.000003213 0.000001542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000003987 0.000006349 -0.000000077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000001387 0.000007101 0.000002033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001008 -0.000000159 0.000000074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000005077 -0.000005792 -0.000003358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003269 0.000001662 0.000000053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004093 -0.000001882 -0.000000861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003890 -0.000003618 0.000001015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003451 -0.000001797 0.000001222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000005764 0.000002884 -0.000004075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005623 0.000003088 -0.000002744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002659 0.000005038 -0.000008799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000690 0.000002596 -0.000003604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003518 -0.000001054 -0.000002388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004037 -0.000003792 -0.000001174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000010 -0.000001754 0.000001505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000246 -0.000002194 0.000001226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000688 0.000001384 0.000001617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001460 0.000003421 0.000000185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002520 0.000000453 -0.000002574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000244 -0.000000402 -0.000000939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000247 -0.000000072 0.000001055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001056 0.000000344 0.000001765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000547 0.000000432 0.000000914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000004206 0.000000009 0.000002067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000002388 0.000000269 -0.000003405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000003674 -0.000001941 -0.000000251</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.75293529"
                        y3="0.24601917"
                        z3="1.01050037"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.00617128"
                        y3="0.39856659"
                        z3="-0.46922414"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.18177713"
                        y3="-0.25141432"
                        z3="0.26560728"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.3609615"
                        y3="0.2147753"
                        z3="-0.26843187"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.28210924"
                        y3="1.31610284"
                        z3="-0.16743286"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.88799614"
                        y3="-1.12751008"
                        z3="-0.18418728"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.67640256"
                        y3="1.01745775"
                        z3="0.15049094"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.31400141"
                        y3="-1.2947669"
                        z3="0.06361984"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.86050751"
                        y3="1.44079973"
                        z3="0.12422785"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.92688738"
                        y3="2.68690417"
                        z3="-0.43104249"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.07281342"
                        y3="-2.30635712"
                        z3="-0.3000196"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.59983768"
                        y3="2.1104589"
                        z3="0.3173266"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.85522882"
                        y3="-2.62700707"
                        z3="0.13243344"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.03968788"
                        y3="0.80669814"
                        z3="0.8696453"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.85743336"
                        y3="3.71531021"
                        z3="-0.2984167"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.63026442"
                        y3="-3.58256668"
                        z3="-0.2265312"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.20272263"
                        y3="3.42745876"
                        z3="0.11108381"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.04017073"
                        y3="-3.74487905"
                        z3="-0.01728467"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.11271378"
                        y3="-0.2939425"
                        z3="0.08464046"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.65195283"
                        y3="-1.25629995"
                        z3="-0.94924376"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.53871791"
                        y3="-0.40319759"
                        z3="-0.81183044"/>
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                        id="a23"
                        x3="-1.27543891"
                        y3="2.03439276"
                        z3="0.84716003"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.25343998"
                        y3="2.13180648"
                        z3="-0.64866971"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.07565274"
                        y3="2.92762187"
                        z3="-0.79503458"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.01305378"
                        y3="-2.22452376"
                        z3="-0.43373556"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.62760413"
                        y3="1.8480685"
                        z3="0.5865173"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.93185372"
                        y3="-2.71171696"
                        z3="0.30939306"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.75172834"
                        y3="1.56432588"
                        z3="1.24104812"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.70097237"
                        y3="0.17436476"
                        z3="1.70956519"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.56769675"
                        y3="4.74725986"
                        z3="-0.52490542"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.01073509"
                        y3="-4.46634736"
                        z3="-0.31697248"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.92091752"
                        y3="4.24624254"
                        z3="0.23057234"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.46801359"
                        y3="-4.75210225"
                        z3="0.03593046"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.73343296"
                        y3="-1.09644894"
                        z3="-1.07274411"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.13224354"
                        y3="-1.13691953"
                        z3="-1.91254683"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.49343136"
                        y3="-2.29389649"
                        z3="-0.60218879"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.1940999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H16N2O2/c1-12(20)21-11-10-18-17-13-6-2-4-8-15(13)19-16-9-5-3-7-14(16)17/h2-9,18H,10-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,16,17,18,19,11,12,13,14,10,15,20,6,7,8,9,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.1/rA:37OO1NN2C3C3C3C3C3CC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s4s7;s3;s6;s7;s8;s9;s1s10;s11;s12;s13s16;s14s17;s1s2;s20;s3;s10;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s21;s21;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-KIMIK2100</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000150095</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H16N2O2)]</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="-3.73368"
                        y3="-0.08174"
                        z3="-0.11172"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.75293"
                        y3="0.24602"
                        z3="1.0105"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.00617"
                        y3="0.39857"
                        z3="-0.46922"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.18178"
                        y3="-0.25141"
                        z3="0.26561"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.36096"
                        y3="0.21478"
                        z3="-0.26843"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.28211"
                        y3="1.3161"
                        z3="-0.16743"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.8880"
                        y3="-1.12751"
                        z3="-0.18419"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.6764"
                        y3="1.01746"
                        z3="0.15049"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.3140"
                        y3="-1.29477"
                        z3="0.06362"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.86051"
                        y3="1.4408"
                        z3="0.12423"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.92689"
                        y3="2.6869"
                        z3="-0.43104"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.07281"
                        y3="-2.30636"
                        z3="-0.30002"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.59984"
                        y3="2.11046"
                        z3="0.31733"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.85523"
                        y3="-2.62701"
                        z3="0.13243"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.03969"
                        y3="0.8067"
                        z3="0.86965"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.85743"
                        y3="3.71531"
                        z3="-0.29842"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.63026"
                        y3="-3.58257"
                        z3="-0.22653"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.20272"
                        y3="3.42746"
                        z3="0.11108"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.04017"
                        y3="-3.74488"
                        z3="-0.01729"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.11271"
                        y3="-0.29394"
                        z3="0.08464"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.65195"
                        y3="-1.2563"
                        z3="-0.94924"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.53872"
                        y3="-0.4032"
                        z3="-0.81183"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.27544"
                        y3="2.03439"
                        z3="0.84716"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.25344"
                        y3="2.13181"
                        z3="-0.64867"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.07565"
                        y3="2.92762"
                        z3="-0.79504"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.01305"
                        y3="-2.22452"
                        z3="-0.43374"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.6276"
                        y3="1.84807"
                        z3="0.58652"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.93185"
                        y3="-2.71172"
                        z3="0.30939"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.75173"
                        y3="1.56433"
                        z3="1.24105"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.70097"
                        y3="0.17437"
                        z3="1.70957"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.5677"
                        y3="4.74726"
                        z3="-0.52491"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.01074"
                        y3="-4.46635"
                        z3="-0.31697"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.92092"
                        y3="4.24624"
                        z3="0.23057"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.46801"
                        y3="-4.7521"
                        z3="0.03593"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.73343"
                        y3="-1.09645"
                        z3="-1.07274"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.13224"
                        y3="-1.13692"
                        z3="-1.91255"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.49343"
                        y3="-2.2939"
                        z3="-0.60219"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <formula concise="C 17 H 16 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.1940999999998</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/C17H16N2O2/c1-12(20)21-11-10-18-17-13-6-2-4-8-15(13)19-16-9-5-3-7-14(16)17/h2-9,18H,10-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,16,17,18,19,11,12,13,14,10,15,20,6,7,8,9,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.1/rA:37OO1NN2C3C3C3C3C3CC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s4s7;s3;s6;s7;s8;s9;s1s10;s11;s12;s13s16;s14s17;s1s2;s20;s3;s10;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s21;s21;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-17209.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=000150095-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000150095</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="37">0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000123 0.000035 0.128854 0.028356</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.005850e-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">1531.7310314661</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">568</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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="-3.733677"
                                 y3="-0.081738"
                                 z3="-0.11172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.752935"
                                 y3="0.246019"
                                 z3="1.0105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.006171"
                                 y3="0.398567"
                                 z3="-0.469224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.181777"
                                 y3="-0.251414"
                                 z3="0.265607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.360961"
                                 y3="0.214775"
                                 z3="-0.268432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.282109"
                                 y3="1.316103"
                                 z3="-0.167433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.887996"
                                 y3="-1.12751"
                                 z3="-0.184187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.676403"
                                 y3="1.017458"
                                 z3="0.150491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.314001"
                                 y3="-1.294767"
                                 z3="0.06362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.860508"
                                 y3="1.4408"
                                 z3="0.124228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.926887"
                                 y3="2.686904"
                                 z3="-0.431042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.072813"
                                 y3="-2.306357"
                                 z3="-0.30002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.599838"
                                 y3="2.110459"
                                 z3="0.317327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.855229"
                                 y3="-2.627007"
                                 z3="0.132433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.039688"
                                 y3="0.806698"
                                 z3="0.869645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.857433"
                                 y3="3.71531"
                                 z3="-0.298417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.630264"
                                 y3="-3.582567"
                                 z3="-0.226531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.202723"
                                 y3="3.427459"
                                 z3="0.111084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.040171"
                                 y3="-3.744879"
                                 z3="-0.017285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.112714"
                                 y3="-0.293942"
                                 z3="0.08464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.651953"
                                 y3="-1.2563"
                                 z3="-0.949244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.538718"
                                 y3="-0.403198"
                                 z3="-0.81183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.275439"
                                 y3="2.034393"
                                 z3="0.84716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.25344"
                                 y3="2.131806"
                                 z3="-0.64867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.075653"
                                 y3="2.927622"
                                 z3="-0.795035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.013054"
                                 y3="-2.224524"
                                 z3="-0.433736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.627604"
                                 y3="1.848068"
                                 z3="0.586517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.931854"
                                 y3="-2.711717"
                                 z3="0.309393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.751728"
                                 y3="1.564326"
                                 z3="1.241048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.700972"
                                 y3="0.174365"
                                 z3="1.709565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.567697"
                                 y3="4.74726"
                                 z3="-0.524905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.010735"
                                 y3="-4.466347"
                                 z3="-0.316972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.920918"
                                 y3="4.246243"
                                 z3="0.230572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.468014"
                                 y3="-4.752102"
                                 z3="0.03593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.733433"
                                 y3="-1.096449"
                                 z3="-1.072744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.132244"
                                 y3="-1.13692"
                                 z3="-1.912547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.493431"
                                 y3="-2.293896"
                                 z3="-0.602189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 16 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1940999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H16N2O2/c1-12(20)21-11-10-18-17-13-6-2-4-8-15(13)19-16-9-5-3-7-14(16)17/h2-9,18H,10-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,16,17,18,19,11,12,13,14,10,15,20,6,7,8,9,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.1/rA:37OO1NN2C3C3C3C3C3CC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s4s7;s3;s6;s7;s8;s9;s1s10;s11;s12;s13s16;s14s17;s1s2;s20;s3;s10;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.333282 0.000000 2.792453 4.974397 0.000000 6.927819 8.979498 4.301321 0.000000 4.108350 6.246308 1.393968 2.908528 0.000000 5.207223 7.212798 2.483782 2.500674 1.439319 0.000000 4.739067 6.885915 2.449087 2.496255 1.444504 2.475248 0.000000 6.508926 8.508142 3.785290 1.370653 2.486175 1.460931 2.812703 0.000000 6.170623 8.267168 3.764950 1.372013 2.490651 2.816883 1.457008 2.342065 0.000000 2.425398 4.167009 1.472524 5.320546 2.567537 3.158585 3.774336 4.556695 4.991345 0.000000 5.430304 7.256444 2.995773 3.768761 2.541286 1.440405 3.822591 2.487174 4.245289 3.103332 0.000000 4.412908 6.493953 2.917096 3.769401 2.537742 3.821282 1.437922 4.246103 2.485653 4.237794 5.067471 0.000000 7.666176 9.561955 4.976400 2.399144 3.798296 2.497571 4.253240 1.440562 3.648741 5.504644 2.834962 5.685885 0.000000 7.067651 9.117333 4.942317 2.401627 3.802340 4.255907 2.493741 3.648894 1.439627 6.227784 5.680991 2.834020 4.799189 0.000000 1.494663 2.774150 2.468670 6.339644 3.634557 4.473584 4.503157 5.765006 5.807566 1.532383 4.578283 4.554875 6.788826 6.861768 0.000000 6.761135 8.465633 4.385224 4.219823 3.807108 2.470698 4.940219 2.854932 5.043847 4.378939 1.393242 6.280553 2.447583 6.434766 5.814309 0.000000 5.595799 7.545432 4.311177 4.224808 3.807110 4.942202 2.468911 5.048669 2.855379 5.617935 6.279815 1.394584 6.443966 2.447942 5.825444 7.400684 0.000000 7.776744 9.546430 5.217828 3.682176 4.305924 2.867779 5.117899 2.467118 4.805361 5.439053 2.453926 6.545379 1.390944 6.064468 6.812598 1.435393 7.474757 0.000000 6.838482 8.815674 5.162615 3.686135 4.308327 5.119643 2.864609 4.807577 2.466694 6.490500 6.540522 2.453524 6.068732 1.391536 6.878115 7.467720 1.434562 7.267079 0.000000 1.409018 1.248462 4.201194 8.296574 5.508591 6.599208 6.064291 7.899016 7.493877 3.686155 6.754861 5.575614 9.041231 8.302626 2.474890 8.050080 6.625230 9.110215 7.942488 0.000000 2.400172 2.471388 4.955027 8.973318 6.227576 7.437049 6.585805 8.702925 8.030180 4.775117 7.687557 5.856369 9.926475 8.684527 3.793184 9.029472 6.737958 10.073092 8.138203 1.511895 0.000000 2.326228 4.637024 1.021671 4.844273 2.070254 3.365755 2.609119 4.550997 4.050278 2.092865 3.971516 2.545780 5.830800 5.014352 2.558147 5.362792 3.892999 6.164979 4.960502 3.686332 4.203019 0.000000 3.382365 4.824203 2.116908 5.042806 2.689491 2.843658 3.967588 4.139633 4.957955 1.103308 2.628652 4.687848 4.904573 6.269123 2.149492 3.735333 6.027832 4.747249 6.718669 4.552720 5.762777 2.960306 0.000000 2.716467 4.307610 2.142895 6.004767 3.264151 3.660200 4.550550 5.117009 5.754153 1.108718 3.235734 5.022977 5.932493 7.025306 2.163187 4.419212 6.414671 5.659122 7.305421 3.820660 4.808274 2.638881 1.789828 0.000000 4.785844 6.533183 2.714431 4.673551 2.797764 2.198726 4.212582 3.480885 4.927099 2.498278 1.093400 5.259431 3.926110 6.348556 4.006867 2.145671 6.572981 3.437825 7.043002 6.043533 6.973099 3.638022 2.221294 2.323252 0.000000 3.478076 5.536775 2.623340 4.688161 2.804536 4.227852 2.209006 4.946096 3.490144 3.803170 5.280673 1.097125 6.374555 3.930159 3.872254 6.598457 2.141894 7.072094 3.436145 4.561039 4.766822 1.933004 4.455100 4.534574 5.249178 0.000000 8.609454 10.511989 5.912281 2.569285 4.647884 3.470413 4.840735 2.164998 3.937460 6.517298 3.928661 6.228267 1.094356 4.834646 7.742866 3.455944 6.792023 2.179633 6.191966 9.985684 10.847348 6.711714 5.911731 6.996782 5.019437 7.031639 0.000000 8.115078 10.150610 5.887631 2.572474 4.652904 4.844775 3.466757 3.938039 2.164625 7.129456 6.222795 3.927836 4.833599 1.094355 7.829146 6.780806 3.456312 6.185502 2.180047 9.364847 9.775058 6.042645 7.066163 7.914257 7.005856 5.024113 4.620877 0.000000 2.130689 2.407471 3.438329 7.233387 4.584106 5.233063 5.550163 6.542878 6.808364 2.199832 5.093673 5.655457 7.429471 7.902416 1.104057 6.201562 6.917091 7.287830 7.957208 2.577348 4.045265 3.603175 2.551101 2.477486 4.417888 4.965946 8.409645 8.842509 0.000000 2.109300 3.131821 2.769429 6.072317 3.645482 4.548804 4.261674 5.661950 5.478817 2.196254 4.904734 4.229219 6.736987 6.419221 1.104554 6.111411 5.381463 6.927581 6.389125 2.945538 4.221890 2.835815 2.497117 3.097278 4.554750 3.632833 7.600694 7.367790 1.804325 0.000000 7.182932 8.729851 5.053615 5.311959 4.697383 3.461529 5.923766 3.949280 6.116324 4.806937 2.159749 7.213790 3.433900 7.514629 6.220996 1.095520 8.387719 2.195374 8.520407 8.391255 9.399263 6.021574 4.162407 4.632171 2.466709 7.434673 4.359312 7.869030 6.445614 6.642722 0.000000 5.755625 7.545955 4.968044 5.319510 4.696107 5.927102 3.460229 6.124651 3.950717 6.205699 7.215341 2.161672 7.529472 3.434951 6.195774 8.392253 1.095503 8.533564 2.194663 6.603063 6.521312 4.369073 6.724158 6.976774 7.409692 2.458464 7.886845 4.360627 7.265774 5.734146 9.350146 0.000000 8.800080 10.497310 6.290511 4.558122 5.401392 3.963261 6.184486 3.461255 5.771728 6.427029 3.439984 7.617480 2.161525 6.956069 7.790309 2.195379 8.504564 1.095668 8.213201 10.111433 11.104495 7.246484 5.681073 6.585333 4.331652 8.164325 2.525341 6.958415 8.190436 7.913093 2.521788 9.574285 0.000000 7.764990 9.670316 6.233340 4.562719 5.403904 6.186343 3.960123 5.774459 3.460874 7.556185 7.611304 3.439697 6.960959 2.162239 7.869569 8.495979 2.194088 8.212835 1.095618 8.794601 8.895227 5.973740 7.792820 8.375500 8.132583 4.327479 6.966292 2.526021 8.946215 7.334136 9.558399 2.519998 9.116964 0.000000 3.309342 2.665240 5.949860 10.040750 7.259246 8.419555 7.673114 9.721621 9.120675 5.622790 8.567733 6.956002 10.908393 9.784554 4.586785 9.877023 7.817985 10.981548 9.225199 2.147157 1.100183 5.247260 6.578594 5.538213 7.784363 5.865460 11.853121 10.875097 4.617783 5.061319 10.166505 7.557915 11.989920 9.962910 0.000000 2.512444 3.292716 4.633075 8.640105 5.891137 7.085666 6.263434 8.358974 7.705629 4.636523 7.316390 5.573190 9.579513 8.378665 3.987108 8.660551 6.483081 9.715982 7.863651 2.167891 1.101046 3.829276 5.705099 4.535357 6.583194 4.509711 10.507621 9.464400 4.375810 4.555244 9.024319 6.313541 10.748542 8.638867 1.808511 0.000000 2.868961 3.019814 5.234743 8.954554 6.377988 7.689541 6.500599 8.847473 7.899212 5.260586 8.127616 5.574454 10.145511 8.387536 4.219103 9.499370 6.269085 10.433875 7.694324 2.148603 1.105523 4.388444 6.214994 5.485120 7.526869 4.484079 11.000193 9.478478 4.617026 4.385698 9.972130 5.904308 11.493341 8.356709 1.786871 1.784962 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H16N2O2</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="3.506482"
                                 y3="-0.311737"
                                 z3="-0.09987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.467694"
                                 y3="-0.922128"
                                 z3="1.007053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.741103"
                                 y3="-0.439111"
                                 z3="-0.466262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.335354"
                                 y3="0.701064"
                                 z3="0.297844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.593083"
                                 y3="-0.093837"
                                 z3="-0.256785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.643702"
                                 y3="-1.075244"
                                 z3="-0.18838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.949971"
                                 y3="1.300066"
                                 z3="-0.129281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.990816"
                                 y3="-0.616375"
                                 z3="0.141836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.344705"
                                 y3="1.634754"
                                 z3="0.126798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.45878"
                                 y3="-1.597249"
                                 z3="0.092293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.46053"
                                 y3="-2.470516"
                                 z3="-0.495676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.005124"
                                 y3="2.371944"
                                 z3="-0.209845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.042785"
                                 y3="-1.591308"
                                 z3="0.276312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.716894"
                                 y3="3.020937"
                                 z3="0.238594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.706141"
                                 y3="-1.137792"
                                 z3="0.854648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.511497"
                                 y3="-3.379428"
                                 z3="-0.393351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.390111"
                                 y3="3.704418"
                                 z3="-0.095099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.811477"
                                 y3="-2.940211"
                                 z3="0.02795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.769417"
                                 y3="4.03342"
                                 z3="0.122248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.900847"
                                 y3="-0.278215"
                                 z3="0.100014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.556874"
                                 y3="0.64197"
                                 z3="-0.904334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.369425"
                                 y3="0.300902"
                                 z3="-0.784702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.803474"
                                 y3="-2.136244"
                                 z3="0.797522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.764425"
                                 y3="-2.306963"
                                 z3="-0.702782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.494901"
                                 y3="-2.821972"
                                 z3="-0.869256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.072723"
                                 y3="2.160516"
                                 z3="-0.348458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.0306"
                                 y3="-1.212254"
                                 z3="0.555872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.77504"
                                 y3="3.232715"
                                 z3="0.4205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.31824"
                                 y3="-1.989058"
                                 z3="1.200512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.446914"
                                 y3="-0.49509"
                                 z3="1.71475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.351406"
                                 y3="-4.431684"
                                 z3="-0.652762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.355556"
                                 y3="4.50442"
                                 z3="-0.159163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.625746"
                                 y3="-3.667103"
                                 z3="0.123258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.069319"
                                 y3="5.083699"
                                 z3="0.2080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.610441"
                                 y3="0.353385"
                                 z3="-1.035176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.028021"
                                 y3="0.618198"
                                 z3="-1.869762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.527481"
                                 y3="1.679787"
                                 z3="-0.524528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 16 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1940999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H16N2O2/c1-12(20)21-11-10-18-17-13-6-2-4-8-15(13)19-16-9-5-3-7-14(16)17/h2-9,18H,10-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,16,17,18,19,11,12,13,14,10,15,20,6,7,8,9,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.1/rA:37OO1NN2C3C3C3C3C3CC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s4s7;s3;s6;s7;s8;s9;s1s10;s11;s12;s13s16;s14s17;s1s2;s20;s3;s10;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4168492 0.1879916 0.1337713</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= 12561 NPrTT= 64750 LenC2= 10854 LenP2D= 34660.</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= 242 RedAO= T EigKep= 4.61D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 236 236 236 236 236 MxSgAt= 37 MxSgA2= 37.</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">-915.850840672997</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.949040687160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098200014163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.965469570535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016428883376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.632159215249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.333310355286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.158340057367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.526180842117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.170608144376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012268087009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.182631267871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012023123495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.183981330802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001350062931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.184054959109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073628307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.184064890987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009931878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.183991007570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000073883417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.183990884568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000123002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.183991303967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000419399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.183991321388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.183991391930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.183991393155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.183991393395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.183991393464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.183991393468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-916.183991393</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.116785085191e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.197029982163e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.837436450784e+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=439655342.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      198104 IEndB=      198104 NGot=  2818572288 MDV=  2386091279</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2386091279 LenY=  2386032274</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=  29403 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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 2818571672 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=439468260.</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= 29403 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 9.51D+02 2.36D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 3.75D+02 2.77D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 1.18D+00 1.10D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 8.77D-04 2.82D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 1.13D-07 2.24D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 1.32D-11 4.02D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 3.15D-15 4.27D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 541 with 114 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 225.69 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">270.785 23.282 302.233 -15.196 3.582 104.038</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">566.147 29.932 643.848 -51.740 14.507 180.919</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">PT2460.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Sep  3 02:10:07 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-18.82490 -18.77831 -14.02990 -13.97681 -10.04903 -9.97516 -9.96702 -9.95964 -9.93593 -9.93589 -9.92374 -9.92039 -9.92014 -9.91401 -9.91032 -9.90986 -9.90822 -9.90743 -9.90717 -9.90061 -9.89939 -1.02357 -0.94887 -0.87734 -0.85058 -0.77532 -0.76067 -0.73884 -0.70992 -0.68700 -0.68103 -0.67489 -0.65193 -0.60786 -0.59120 -0.56760 -0.55099 -0.53394 -0.52269 -0.50324 -0.48784 -0.47162 -0.46562 -0.45418 -0.43744 -0.43070 -0.42283 -0.41726 -0.40951 -0.40751 -0.39794 -0.39230 -0.38044 -0.37881 -0.37316 -0.37097 -0.36672 -0.35717 -0.34209 -0.33788 -0.32575 -0.32403 -0.31217 -0.30922 -0.30347 -0.29580 -0.28035 -0.27546 -0.24593 -0.23074 -0.22306 -0.22240 -0.19443 -0.17073</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.09179 -0.06253 -0.04610 -0.03293 -0.00175 0.01544 0.02340 0.06755 0.07211 0.08041 0.09298 0.09379 0.10276 0.11148 0.11596 0.12170 0.13116 0.13315 0.13711 0.14140 0.14354 0.14656 0.15068 0.15791 0.16106 0.16693 0.17605 0.18156 0.18975 0.19464 0.20274 0.21058 0.21855 0.22329 0.23221 0.23826 0.23991 0.24062 0.24579 0.25097 0.25582 0.26034 0.26090 0.27051 0.28342 0.28436 0.29181 0.29720 0.30267 0.31809 0.31947 0.32630 0.33333 0.34439 0.34891 0.35386 0.35619 0.36056 0.36811 0.37062 0.37289 0.38047 0.38242 0.38782 0.39097 0.39281 0.39777 0.40213 0.40815 0.42008 0.42204 0.42775 0.43268 0.44910 0.45786 0.47098 0.47581 0.48451 0.49268 0.49674 0.51049 0.51878 0.53000 0.54054 0.55844 0.56111 0.56517 0.59034 0.60406 0.61366 0.62122 0.62665 0.63505 0.63962 0.65604 0.66778 0.68245 0.68915 0.70701 0.71233 0.72900 0.74222 0.78098 0.79501 0.81090 0.82517 0.83160 0.84296 0.85816 0.86904 0.88329 0.91493 0.92181 0.93634 0.94421 0.96355 0.97559 0.98341 0.98870 0.99780 1.00449 1.02369 1.02622 1.05712 1.07143 1.08497 1.10832 1.11683 1.13382 1.14180 1.15256 1.16989 1.17577 1.20811 1.22571 1.24119 1.24657 1.27689 1.29501 1.33929 1.36877 1.45915 1.48148 1.50326 1.53656 1.60370 1.66364 22.26212 22.34227 22.45062 22.48132 22.51496 22.56818 22.57047 22.58567 22.59770 22.60666 22.63790 22.68301 22.69030 22.69818 22.75842 22.77929 22.79216 31.52017 31.59638 41.46954 41.49843</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.292297 -0.239261 -0.419759 -0.053956 0.288582 0.210442 0.251041 -0.095238 -0.100734 -0.389847 -0.314537 -0.355550 -0.318173 -0.313484 -0.306516 -0.291572 -0.282077 -0.233759 -0.235419 0.305062 -0.745847 0.322344 0.254890 0.224360 0.246670 0.197826 0.264323 0.264873 0.251421 0.241248 0.226354 0.225391 0.230051 0.230266 0.252464 0.248697 0.251719</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 O N N 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">-0.292297 -0.239261 -0.097415 -0.053956 0.288582 0.210442 0.251041 -0.095238 -0.100734 0.089403 -0.067867 -0.157724 -0.053850 -0.048611 0.186153 -0.065219 -0.056686 -0.003708 -0.005153 0.305062 0.007032</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.34975375e+00 -1.05424143e-01 -5.36296886e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.70784796e+02 2.32816669e+01 3.02232759e+02 -1.51962559e+01 3.58201493e+00 1.04038002e+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">-20.9446 -7.1133 -4.8408 -1.7780 0.0004 0.0006 0.0006 17.8198 23.6445</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="105">-20.7257 17.3381 23.5621 33.0205 48.7757 71.3689 100.6146 112.1552 158.9102 168.7281 211.6345 237.6762 256.0498 295.1152 302.9195 341.3795 386.6345 404.7997 416.6532 434.1829 453.0471 471.2374 508.6708 534.2657 562.5351 568.0305 580.3365 597.2824 604.3083 632.4218 641.7092 645.6935 680.4826 743.6056 758.8470 762.7246 770.6403 797.3894 824.8177 861.5587 863.8718 872.7759 896.2746 915.6977 924.4387 949.9274 958.7804 990.1241 990.9039 994.7043 1015.2844 1023.8552 1033.9748 1044.2534 1072.9151 1090.1925 1108.9085 1135.9469 1160.6077 1169.4903 1184.0249 1191.9527 1217.5683 1226.5013 1245.5111 1253.2232 1283.8809 1293.1893 1341.6086 1354.0765 1365.0864 1379.7191 1386.1233 1401.1368 1432.9015 1442.1117 1450.5597 1453.4498 1456.9777 1465.1663 1467.8312 1472.4034 1506.4385 1525.5942 1553.2274 1555.4935 1611.5082 1628.9824 1662.3600 2973.8134 3006.9042 3016.8900 3072.3895 3092.8449 3100.3941 3108.1353 3129.3123 3133.6017 3141.4155 3144.8193 3152.5432 3163.3406 3169.3988 3171.8332 3538.4305</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">2.6648 1.5613 3.7235 4.4544 3.4800 4.3928 4.2705 4.4139 3.1665 5.9868 4.4409 4.7232 4.7092 2.8729 4.5964 3.1964 4.7834 3.9722 3.4635 4.9541 3.6172 2.9392 3.3295 3.4389 3.2109 2.1346 3.6877 4.1051 5.1793 2.6664 5.3771 4.0065 4.7442 3.4465 1.4407 2.1082 1.7101 2.7946 5.3833 2.8265 2.0024 2.0690 3.4796 3.1721 6.0567 1.3672 1.3605 1.3283 1.3317 1.8107 2.5939 2.2935 2.2573 1.6700 2.7401 2.3781 2.0905 1.7536 1.1868 1.3846 2.0390 1.8483 1.3028 1.4666 1.6954 1.9048 1.6345 3.2276 1.4252 1.7385 1.5446 3.0796 1.2428 3.5246 2.5918 2.5022 2.7482 1.0559 1.0559 1.2895 1.2595 1.5054 3.6720 6.3740 3.8539 6.0755 5.6614 6.4279 9.8141 1.0674 1.0385 1.0574 1.0951 1.1087 1.0942 1.0868 1.0854 1.0881 1.1023 1.0892 1.0943 1.0944 1.0993 1.0993 1.0746</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0007 0.0003 0.0012 0.0029 0.0049 0.0132 0.0255 0.0327 0.0471 0.1004 0.1172 0.1572 0.1819 0.1474 0.2485 0.2195 0.4213 0.3835 0.3543 0.5502 0.4374 0.3845 0.5076 0.5783 0.5987 0.4058 0.7318 0.8628 1.1144 0.6283 1.3046 0.9842 1.2943 1.1228 0.4888 0.7226 0.5984 1.0469 2.1578 1.2362 0.8804 0.9286 1.6469 1.5671 3.0496 0.7269 0.7369 0.7672 0.7704 1.0556 1.5754 1.4165 1.4219 1.0730 1.8585 1.6653 1.5146 1.3332 0.9419 1.1157 1.6842 1.5472 1.1379 1.2999 1.5496 1.7626 1.5874 3.1802 1.5114 1.8781 1.6958 3.4540 1.4069 4.0768 3.1353 3.0660 3.4070 1.3142 1.3206 1.6310 1.5989 1.9229 4.9097 8.7406 5.4779 8.6610 8.6624 10.0497 15.9790 5.5619 5.5322 5.6703 6.0905 6.2484 6.1967 6.1857 6.2623 6.2952 6.4089 6.3467 6.4077 6.4524 6.5059 6.5161 7.9273</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">2.5737 0.3383 1.1240 1.0632 0.7522 0.5335 0.3250 2.5876 9.0518 1.6014 20.9652 0.8297 1.2102 1.3599 0.5376 5.4469 1.0876 3.0802 8.0522 0.7442 0.9029 2.0606 0.8894 12.3590 3.3848 17.3665 10.1453 9.7667 8.7416 45.1321 19.7963 30.8037 4.1639 6.9743 67.9899 38.3312 88.5699 4.2325 0.7521 3.5492 1.3137 5.8745 13.6080 17.0042 56.0564 0.9096 1.8168 0.2349 1.8176 61.4050 61.7210 2.3782 57.9004 15.3383 0.2572 0.7515 0.1680 32.6291 1.0319 1.5618 320.6695 162.6646 22.9686 8.8933 11.5117 5.0642 0.2784 12.3110 24.1561 7.8753 12.8411 27.6682 53.7891 31.1793 26.1462 22.2676 0.6751 18.0154 20.6757 32.3349 51.2964 2.0715 292.0238 49.3028 135.7517 30.4923 29.1999 13.5069 222.8841 53.7048 1.2109 15.1182 10.2572 18.5600 7.9543 8.7123 4.7556 12.9012 9.4975 11.5029 25.0663 22.7718 33.9832 26.2830 57.6764</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">8 8 7 7 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</array>
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                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.1940999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H16N2O2/c1-12(20)21-11-10-18-17-13-6-2-4-8-15(13)19-16-9-5-3-7-14(16)17/h2-9,18H,10-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,16,17,18,19,11,12,13,14,10,15,20,6,7,8,9,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.1/rA:37OO1NN2C3C3C3C3C3CC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s4s7;s3;s6;s7;s8;s9;s1s10;s11;s12;s13s16;s14s17;s1s2;s20;s3;s10;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
