<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210672</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.93664"
                        y3="2.57581"
                        z3="0.68618"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.29076"
                        y3="0.36899"
                        z3="0.72842"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.6497"
                        y3="0.16523"
                        z3="-0.19273"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.24568"
                        y3="1.15541"
                        z3="-0.49297"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.35703"
                        y3="-0.84581"
                        z3="-0.31078"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.00384"
                        y3="-1.0805"
                        z3="-0.07573"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.38459"
                        y3="-1.9140"
                        z3="-0.29423"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.60665"
                        y3="-2.40441"
                        z3="0.21682"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.81674"
                        y3="-3.20283"
                        z3="0.3306"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.39533"
                        y3="-3.5137"
                        z3="-0.1668"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.47613"
                        y3="0.56003"
                        z3="-0.56333"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.69657"
                        y3="1.34163"
                        z3="-0.88739"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.0515"
                        y3="0.47221"
                        z3="-0.05868"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.81693"
                        y3="-0.18835"
                        z3="0.91684"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.63322"
                        y3="1.43292"
                        z3="-0.90547"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.6945"
                        y3="1.29768"
                        z3="0.23686"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.17953"
                        y3="0.10212"
                        z3="1.02064"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.99464"
                        y3="1.71288"
                        z3="-0.77953"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.77057"
                        y3="1.04612"
                        z3="0.17528"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.73763"
                        y3="-2.10989"
                        z3="-1.32764"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.2825"
                        y3="-1.57612"
                        z3="0.27477"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.85222"
                        y3="-2.47753"
                        z3="1.2982"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.56045"
                        y3="-2.54544"
                        z3="-0.33143"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.48777"
                        y3="-4.05161"
                        z3="0.10386"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.80997"
                        y3="-3.10138"
                        z3="1.43362"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.0529"
                        y3="-4.47958"
                        z3="0.24733"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.40761"
                        y3="-3.63248"
                        z3="-1.26807"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.42651"
                        y3="2.40435"
                        z3="-1.1200"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.17329"
                        y3="0.93629"
                        z3="-1.81141"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.35748"
                        y3="-0.90209"
                        z3="1.5983"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.02067"
                        y3="1.95849"
                        z3="-1.64113"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.78176"
                        y3="-0.40773"
                        z3="1.77247"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.45358"
                        y3="2.45685"
                        z3="-1.43098"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.83285"
                        y3="1.26722"
                        z3="0.26375"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.58872"
                        y3="2.60588"
                        z3="1.43624"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <formula concise="C15H16N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.17269999999985</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/C15H16N2O2/c18-15(19)10-13-12-8-4-5-9-14(12)17(16-13)11-6-2-1-3-7-11/h1-3,6-7,18H,4-5,8-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,9,10,14,15,7,8,12,13,5,11,6,16,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:35OO1NN2C3C3CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s6;s7;s8s9;s4s5;s11;s3;s13;s13;s1s2s12;s14;s15;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s17;s18;s19;s1;/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-26699.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=000210672.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000210672</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 14 14 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="35">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 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="35">0 0 2 2 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="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 3 3 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 15 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">16 35 16 4 6 13 11 6 7 11 8 9 20 21 10 22 23 10 24 25 26 27 12 16 28 29 14 15 17 30 18 31 19 32 19 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.3763 0.9943 1.2081 1.3683 1.4081 1.4413 1.3687 1.4008 1.4823 1.4333 1.4838 1.5408 1.1095 1.1154 1.5433 1.1113 1.1091 1.5377 1.1055 1.1077 1.1053 1.1077 1.4851 1.5039 1.1209 1.116 1.4049 1.4066 1.3971 1.0885 1.3956 1.0921 1.3982 1.0899 1.3994 1.0902 1.0886</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">16 4 4 6 3 6 6 7 3 3 5 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 10 10 24 8 8 8 9 9 26 4 4 5 11 11 11 16 16 28 3 3 14 13 13 17 13 13 18 1 1 2 14 14 19 15 15 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">35 6 13 13 11 7 11 11 5 8 8 9 20 21 20 21 21 10 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 5 12 12 16 28 29 28 29 29 14 15 15 17 30 30 18 31 31 2 12 12 19 32 32 19 33 33 18 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">112.9381 110.9958 120.18 128.8169 106.5445 123.425 105.9392 130.6318 106.4654 128.2729 125.2563 110.6003 109.7197 110.209 110.3228 110.072 105.8115 109.1813 109.8966 111.4288 109.7587 110.1247 106.4149 112.2476 109.5942 109.2357 109.8486 109.5713 106.157 111.9901 109.5021 109.3538 109.9893 109.4525 106.3933 110.0534 121.4039 128.5328 111.5195 110.26 109.9123 110.042 108.9591 105.9896 119.6256 119.4548 120.9194 119.0257 120.8649 120.0979 119.0868 120.1512 120.7576 119.6178 109.4913 130.8517 120.5119 119.5319 119.9547 120.4568 119.5802 119.9631 119.9874 120.0294 119.9821</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="97">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">35 35 6 13 4 4 13 13 4 4 6 6 3 3 7 7 11 11 6 6 6 11 11 11 6 6 7 7 3 3 3 5 5 5 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 4 4 4 5 5 5 11 11 28 28 29 29 3 3 15 15 3 3 14 14 13 13 30 30 13 13 31 31 14 14 32 32 15 15 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 1 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">16 16 4 4 6 6 6 6 13 13 13 13 11 11 6 6 6 6 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">2 12 11 11 5 8 5 8 14 15 14 15 5 12 3 8 3 8 9 20 21 9 20 21 4 12 4 12 10 22 23 10 22 23 10 24 25 10 24 25 10 24 25 9 26 27 9 26 27 9 26 27 8 26 27 8 26 27 8 26 27 16 28 29 16 28 29 1 2 1 2 1 2 17 30 17 30 18 31 18 31 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">-2.3391 179.6954 -0.397 -179.5035 0.2114 -178.9705 179.22 0.0381 -143.058 36.7724 38.0127 -142.1569 0.4279 179.3736 -179.2896 -0.0761 0.054 179.2676 -13.3775 108.5523 -135.3196 167.4541 -70.6161 45.5121 -0.3018 -179.1514 178.9764 0.1268 163.1258 -76.4394 41.2641 -15.9135 104.5212 -137.7752 43.1627 165.5072 -78.5769 -78.412 43.9325 159.8484 165.1852 -72.4703 43.4456 45.3779 167.6624 -76.1228 -75.1413 47.1431 163.3579 168.0238 -69.6918 46.523 -61.9977 175.9961 59.4463 175.8022 53.7961 -62.7538 59.5501 -62.4561 -179.006 118.5653 -3.9978 -120.4857 -62.7009 174.7361 58.2482 -120.0938 62.2446 2.5943 -175.0674 118.4024 -59.2592 -178.9125 2.3217 1.2596 -177.5061 179.2554 -1.499 -0.9164 178.3292 -0.6367 179.8142 178.1387 -1.4104 -0.0552 179.9332 -179.2962 0.6923 -0.3154 -179.9303 179.2319 -0.3831 0.6672 -179.7177 -179.3212 0.2939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">209</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 10731 NPrTT= 55062 LenC2= 9585 LenP2D= 31218.</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= 222 RedAO= T EigKep= 8.58D-04 NBF= 222</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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 21 out of a maximum of 209</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="99">0.00052 0.00423 0.00539 0.00562 0.00718 0.01204 0.01319 0.01422 0.01523 0.01852 0.02033 0.02079 0.02094 0.02105 0.02113 0.02115 0.02124 0.02129 0.02154 0.02450 0.02960 0.03373 0.04200 0.04300 0.04462 0.04671 0.04834 0.05181 0.05308 0.05884 0.06075 0.06592 0.07401 0.08076 0.08110 0.08954 0.09080 0.09163 0.10366 0.11200 0.12152 0.13547 0.15840 0.15963 0.15999 0.16000 0.16018 0.16593 0.18478 0.19668 0.20792 0.21914 0.22020 0.23292 0.23663 0.24347 0.24814 0.25093 0.25182 0.26771 0.27403 0.27504 0.28054 0.28235 0.31611 0.31804 0.32118 0.32251 0.32470 0.32684 0.32692 0.32818 0.32843 0.33060 0.33083 0.33109 0.33573 0.34321 0.34489 0.34635 0.34806 0.34911 0.35199 0.35920 0.39025 0.40428 0.41358 0.41630 0.42591 0.44591 0.45050 0.45841 0.45956 0.47957 0.48240 0.48465 0.49850 0.50679 0.94933</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.09351739D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00111269 0.00000132 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000094 0.00000017 0.00000017</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="199">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 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 D91 D92 D93 D94 D95 D96 D97</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="199">2.65629 1.88189 2.35917 2.65269 2.64835 2.70524 2.57810 2.65056 2.85367 2.70734 2.84857 2.93327 2.09838 2.08957 2.93564 2.09736 2.09173 2.92707 2.09031 2.09434 2.09075 2.09398 2.84044 2.87853 2.08617 2.09577 2.67876 2.68058 2.66849 2.06427 2.66290 2.06437 2.66972 2.07053 2.67471 2.07048 2.06960 1.90250 1.94392 2.06123 2.27724 1.82627 2.15469 1.84424 2.28423 1.86097 2.24139 2.17946 1.92617 1.92278 1.91953 1.91093 1.91948 1.86399 1.90228 1.93267 1.94292 1.89792 1.92505 1.86242 1.94838 1.91596 1.90712 1.92079 1.90161 1.86812 1.94653 1.90406 1.90911 1.92443 1.90761 1.87048 1.94931 2.07012 2.26368 2.00213 1.91220 1.94168 1.88851 1.85990 1.85257 2.11756 2.07340 2.09205 2.09028 2.10586 2.08653 2.09056 2.07153 2.12104 2.12516 1.91744 2.24040 2.10545 2.08153 2.09608 2.10614 2.08240 2.09464 2.08163 2.10050 2.10101 -0.00186 -3.12401 -0.01139 -3.11462 0.01087 -3.07606 3.10797 0.02104 -2.70472 0.41614 0.48384 -2.67849 0.00758 3.13654 -3.14063 -0.05124 -0.00572 3.08367 -0.20076 1.91152 -2.32159 2.94935 -1.22156 0.82852 -0.00124 -3.12842 3.13297 0.00580 2.81804 -1.37808 0.69082 -0.25969 1.82737 -2.38692 0.76018 2.89501 -1.34443 -1.35914 0.77570 2.81943 2.88104 -1.26731 0.77643 0.81697 2.94698 -1.29531 -1.29153 0.83848 2.87938 2.95498 -1.19819 0.84271 -1.11993 3.04504 0.99323 3.03119 0.91298 -1.13884 0.98790 -1.13032 3.10105 2.03706 -0.09055 -2.13349 -1.11979 3.03578 0.99284 -2.95740 0.20527 -0.81696 2.34571 1.16884 -1.95167 -3.13797 0.03847 0.02457 -3.08217 -3.13783 -0.00693 -0.01666 3.11425 -0.01378 -3.13862 3.09335 -0.03149 -0.00219 -3.14090 -3.13278 0.01169 -0.00494 -3.13741 3.11976 -0.01271 0.01298 -3.13774 -3.13152 0.00095</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="199">-0.00007 0.00000 0.00001 0.00004 -0.00006 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00007 -0.00007 -0.00002 -0.00002 -0.00002 0.00004 0.00003 -0.00005 0.00003 0.00001 -0.00004 0.00000 -0.00001 0.00006 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00006 0.00005 -0.00012 -0.00012 -0.00009 -0.00001 0.00019 0.00019 -0.00008 0.00007 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00011 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00032 -0.00007 -0.00023 0.00012 0.00003 0.00031 0.00022 -0.00035 -0.00015 -0.00055 -0.00035 -0.00002 0.00000 0.00007 0.00016 -0.00013 -0.00004 -0.00009 -0.00012 -0.00017 0.00016 0.00012 0.00008 0.00009 0.00007 -0.00012 -0.00014 0.00001 0.00002 -0.00001 -0.00010 -0.00009 -0.00013 -0.00001 0.00000 -0.00002 0.00005 0.00006 0.00003 0.00004 0.00005 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 0.00005 0.00004 0.00005 0.00004 0.00004 0.00004 0.00007 0.00006 0.00007 -0.00032 -0.00014 -0.00024 -0.00030 -0.00011 -0.00022 0.00295 0.00276 0.00270 0.00252 0.00301 0.00282 0.00010 0.00002 -0.00009 -0.00018 -0.00007 -0.00012 0.00012 0.00007 0.00000 -0.00001 0.00009 0.00007 -0.00005 -0.00004 -0.00001 0.00000 0.00006 0.00000 0.00007 0.00001 -0.00004 0.00003 -0.00004 0.00002</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="199">2.65621 1.88185 2.35920 2.65275 2.64834 2.70517 2.57806 2.65049 2.85360 2.70738 2.84854 2.93329 2.09837 2.08957 2.93566 2.09736 2.09173 2.92709 2.09029 2.09435 2.09074 2.09397 2.84038 2.87850 2.08615 2.09577 2.67873 2.68060 2.66847 2.06429 2.66285 2.06437 2.66970 2.07053 2.67470 2.07048 2.06959 1.90240 1.94400 2.06120 2.27720 1.82613 2.15468 1.84419 2.28429 1.86096 2.24135 2.17951 1.92617 1.92274 1.91953 1.91094 1.91946 1.86404 1.90231 1.93266 1.94285 1.89798 1.92499 1.86247 1.94839 1.91596 1.90709 1.92082 1.90159 1.86812 1.94652 1.90404 1.90911 1.92450 1.90757 1.87048 1.94942 2.07017 2.26351 2.00204 1.91233 1.94155 1.88855 1.85986 1.85269 2.11749 2.07347 2.09205 2.09026 2.10591 2.08649 2.09056 2.07149 2.12108 2.12511 1.91758 2.24030 2.10548 2.08150 2.09609 2.10615 2.08238 2.09465 2.08161 2.10051 2.10103 -0.00199 -3.12430 -0.01146 -3.11487 0.01096 -3.07598 3.10827 0.02133 -2.70583 0.41525 0.48251 -2.67959 0.00760 3.13648 -3.14060 -0.05120 -0.00579 3.08361 -0.20088 1.91138 -2.32168 2.94935 -1.22158 0.82854 -0.00122 -3.12830 3.13289 0.00581 2.81815 -1.37788 0.69102 -0.25959 1.82756 -2.38672 0.76027 2.89515 -1.34431 -1.35901 0.77588 2.81960 2.88111 -1.26719 0.77653 0.81681 2.94688 -1.29541 -1.29173 0.83835 2.87924 2.95472 -1.19839 0.84250 -1.11985 3.04510 0.99326 3.03124 0.91301 -1.13883 0.98794 -1.13029 3.10106 2.03691 -0.09078 -2.13387 -1.12003 3.03545 0.99237 -2.95397 0.20853 -0.81339 2.34910 1.17255 -1.94814 -3.13782 0.03857 0.02450 -3.08230 -3.13796 -0.00709 -0.01658 3.11429 -0.01376 -3.13866 3.09342 -0.03148 -0.00223 -3.14097 -3.13278 0.01166 -0.00492 -3.13744 3.11984 -0.01268 0.01296 -3.13770 -3.13150 0.00102</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">0.000054 0.000012 0.004885 0.001113</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.113731e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 3 3 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 15 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">16 35 16 4 6 13 11 6 7 11 8 9 20 21 10 22 23 10 24 25 26 27 12 16 28 29 14 15 17 30 18 31 19 32 19 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.4056 0.9959 1.2484 1.4037 1.4014 1.4316 1.3643 1.4026 1.5101 1.4327 1.5074 1.5522 1.1104 1.1058 1.5535 1.1099 1.1069 1.5489 1.1061 1.1083 1.1064 1.1081 1.5031 1.5233 1.104 1.109 1.4175 1.4185 1.4121 1.0924 1.4091 1.0924 1.4128 1.0957 1.4154 1.0957 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">16 4 4 6 3 6 6 7 3 3 5 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 10 10 24 8 8 8 9 9 26 4 4 5 11 11 11 16 16 28 3 3 14 13 13 17 13 13 18 1 1 2 14 14 19 15 15 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">35 6 13 13 11 7 11 11 5 8 8 9 20 21 20 21 21 10 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 5 12 12 16 28 29 28 29 29 14 15 15 17 30 30 18 31 31 2 12 12 19 32 32 19 33 33 18 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">109.005 111.3786 118.0998 130.4761 104.6373 123.4548 105.6673 130.8765 106.6257 128.422 124.874 110.3617 110.1672 109.9811 109.4883 109.9779 106.7987 108.9924 110.7339 111.3214 108.7427 110.2973 106.7089 111.6337 109.7766 109.2698 110.0534 108.9543 107.0354 111.5282 109.0948 109.3841 110.2619 109.2978 107.1703 111.687 118.609 129.6991 114.7134 109.5611 111.2503 108.2036 106.5644 106.1445 121.327 118.797 119.8654 119.7641 120.657 119.5491 119.7805 118.6899 121.5267 121.7624 109.8612 128.3653 120.6336 119.2631 120.0963 120.6729 119.3126 120.0143 119.2686 120.35 120.3793</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="96">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">35 35 6 13 4 4 13 13 4 4 6 6 3 3 7 7 11 11 6 6 6 11 11 11 6 6 7 7 3 3 3 5 5 5 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 4 4 4 5 5 5 11 11 28 28 29 29 3 3 15 15 3 3 14 14 13 13 30 30 13 13 31 31 14 14 32 32 15 15 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">16 16 4 4 6 6 6 6 13 13 13 13 11 11 6 6 6 6 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">2 12 11 11 5 8 5 8 14 15 14 15 5 12 3 8 3 8 9 20 21 9 20 21 4 12 4 12 10 22 23 10 22 23 10 24 25 10 24 25 10 24 25 9 26 27 9 26 27 9 26 27 8 26 27 8 26 27 8 26 27 16 28 29 16 28 29 1 2 1 2 1 2 17 30 17 30 18 31 18 31 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">-0.1064 -178.9928 -0.6525 -178.4546 0.6227 -176.2453 178.0737 1.2056 -154.9691 23.8431 27.7219 -153.466 0.4343 179.7103 -179.9449 -2.9356 -0.3279 176.6814 -11.5025 109.5218 -133.017 168.9853 -69.9905 47.4707 -0.0712 -179.2452 179.5062 0.3322 161.462 -78.958 39.5811 -14.8794 104.7006 -136.7603 43.555 165.8721 -77.0304 -77.8731 44.4441 161.5416 165.0714 -72.6115 44.486 46.8089 168.8495 -74.2157 -73.999 48.0416 164.9764 169.3081 -68.6513 48.2835 -64.1672 174.4679 56.9077 173.6746 52.3097 -65.2505 56.6024 -64.7625 177.6773 116.715 -5.1881 -122.24 -64.1593 173.9376 56.8857 -169.4467 11.7608 -46.8083 134.3993 66.9698 -111.8226 -179.7924 2.2042 1.408 -176.5954 -179.7845 -0.3968 -0.9546 178.4331 -0.7897 -179.8297 177.2359 -1.804 -0.1253 -179.9602 -179.4951 0.67 -0.283 -179.7601 178.7489 -0.7282 0.7436 -179.7795 -179.4227</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.936642"
                                 y3="2.575813"
                                 z3="0.686182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.290757"
                                 y3="0.368993"
                                 z3="0.728416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.649696"
                                 y3="0.165227"
                                 z3="-0.192733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.245684"
                                 y3="1.155405"
                                 z3="-0.492973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.35703"
                                 y3="-0.845806"
                                 z3="-0.310782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.003839"
                                 y3="-1.080497"
                                 z3="-0.075727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.384589"
                                 y3="-1.913998"
                                 z3="-0.294228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.606647"
                                 y3="-2.404413"
                                 z3="0.216822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.816741"
                                 y3="-3.202834"
                                 z3="0.330603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.395334"
                                 y3="-3.513697"
                                 z3="-0.1668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.476125"
                                 y3="0.560033"
                                 z3="-0.563331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.696566"
                                 y3="1.341633"
                                 z3="-0.887389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.051501"
                                 y3="0.472214"
                                 z3="-0.058681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.816933"
                                 y3="-0.188348"
                                 z3="0.916841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.633217"
                                 y3="1.43292"
                                 z3="-0.905467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.694502"
                                 y3="1.297684"
                                 z3="0.236863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.179532"
                                 y3="0.102119"
                                 z3="1.020637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.994636"
                                 y3="1.712876"
                                 z3="-0.779532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.770567"
                                 y3="1.04612"
                                 z3="0.175283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.737627"
                                 y3="-2.109888"
                                 z3="-1.327636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.282499"
                                 y3="-1.576115"
                                 z3="0.274767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.852221"
                                 y3="-2.477532"
                                 z3="1.298202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.560446"
                                 y3="-2.545438"
                                 z3="-0.331427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.487774"
                                 y3="-4.051612"
                                 z3="0.103862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.809972"
                                 y3="-3.101376"
                                 z3="1.43362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.052904"
                                 y3="-4.479575"
                                 z3="0.247334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.40761"
                                 y3="-3.632475"
                                 z3="-1.268066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.426512"
                                 y3="2.404354"
                                 z3="-1.1200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.173291"
                                 y3="0.93629"
                                 z3="-1.811405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.357484"
                                 y3="-0.902085"
                                 z3="1.598301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.020673"
                                 y3="1.958489"
                                 z3="-1.641133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.781758"
                                 y3="-0.407732"
                                 z3="1.772469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.453584"
                                 y3="2.45685"
                                 z3="-1.430983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.832847"
                                 y3="1.267219"
                                 z3="0.263754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.588722"
                                 y3="2.605884"
                                 z3="1.436239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C15H16N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.17269999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H16N2O2/c18-15(19)10-13-12-8-4-5-9-14(12)17(16-13)11-6-2-1-3-7-11/h1-3,6-7,18H,4-5,8-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,9,10,14,15,7,8,12,13,5,11,6,16,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:35OO1NN2C3C3CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s6;s7;s8s9;s4s5;s11;s3;s13;s13;s1s2s12;s14;s15;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.235450 0.000000 5.255275 5.029723 0.000000 4.126880 4.298005 1.368321 0.000000 4.399524 3.341021 2.250127 2.296329 0.000000 5.429226 4.603392 1.408066 2.288146 1.400819 0.000000 4.850616 3.145048 3.679723 3.746418 1.482291 2.539105 0.000000 6.757546 5.651378 2.602429 3.728617 2.561962 1.483818 3.073951 0.000000 6.165483 4.363136 4.207259 4.705395 2.485617 2.825585 1.540767 2.554062 0.000000 7.095814 5.572344 3.824558 4.682873 2.839583 2.467407 2.555858 1.543257 1.537675 0.000000 3.417425 3.102783 2.193702 1.368723 1.433300 2.262607 2.649255 3.706011 3.882564 4.233276 0.000000 2.353107 2.469473 3.614408 2.489391 2.629015 3.717216 3.323899 5.115013 4.786416 5.421176 1.485055 0.000000 6.390446 6.391746 1.441273 2.435656 3.663170 2.569849 5.042657 3.230865 5.349843 4.678267 3.564622 4.897631 0.000000 7.300998 7.131998 2.460302 3.629445 4.400145 3.113618 5.612521 3.207232 5.558933 4.748777 4.602318 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4865.4106 -2163.2474 -388.7581 244.5581 -0.0743 122.5537 57.4353 8.0446 58.0336 -1125.5549 -860.4321 -390.7059 53.6323 68.9961 90.0826</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="4.598496"
                                 y3="2.486608"
                                 z3="-0.019583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.741076"
                                 y3="0.796908"
                                 z3="1.318933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.695772"
                                 y3="0.109157"
                                 z3="-0.126934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.189386"
                                 y3="1.154087"
                                 z3="-0.435342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.335063"
                                 y3="-0.848575"
                                 z3="-0.248058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.022566"
                                 y3="-1.115134"
                                 z3="-0.01759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.40816"
                                 y3="-1.91072"
                                 z3="-0.221627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.60329"
                                 y3="-2.485373"
                                 z3="0.222098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.846201"
                                 y3="-3.231641"
                                 z3="0.368924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.440909"
                                 y3="-3.557118"
                                 z3="-0.19538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.415639"
                                 y3="0.559573"
                                 z3="-0.499348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.611867"
                                 y3="1.410176"
                                 z3="-0.823091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.090356"
                                 y3="0.4153"
                                 z3="-0.023242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.96331"
                                 y3="-0.380426"
                                 z3="0.760457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.592155"
                                 y3="1.554806"
                                 z3="-0.702849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.655091"
                                 y3="1.48978"
                                 z3="0.283998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.33433"
                                 y3="-0.050804"
                                 z3="0.835948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.960672"
                                 y3="1.878028"
                                 z3="-0.611272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.842776"
                                 y3="1.075202"
                                 z3="0.150774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.788577"
                                 y3="-2.096208"
                                 z3="-1.248221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.268486"
                                 y3="-1.563747"
                                 z3="0.380152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.848907"
                                 y3="-2.625806"
                                 z3="1.295306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.545481"
                                 y3="-2.627353"
                                 z3="-0.341229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.542965"
                                 y3="-4.063625"
                                 z3="0.154739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.779065"
                                 y3="-3.140001"
                                 z3="1.471365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.104646"
                                 y3="-4.548644"
                                 z3="0.162209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.493181"
                                 y3="-3.608582"
                                 z3="-1.301034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.28214"
                                 y3="2.436594"
                                 z3="-1.060698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.137055"
                                 y3="1.038139"
                                 z3="-1.726263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.580691"
                                 y3="-1.228094"
                                 z3="1.333456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.897528"
                                 y3="2.169122"
                                 z3="-1.280329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.001188"
                                 y3="-0.669833"
                                 z3="1.446372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.340174"
                                 y3="2.75953"
                                 z3="-1.139842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.906208"
                                 y3="1.328827"
                                 z3="0.215718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.282705"
                                 y3="2.516548"
                                 z3="0.703386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C15H16N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.17269999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H16N2O2/c18-15(19)10-13-12-8-4-5-9-14(12)17(16-13)11-6-2-1-3-7-11/h1-3,6-7,18H,4-5,8-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,9,10,14,15,7,8,12,13,5,11,6,16,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:35OO1NN2C3C3CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s6;s7;s8s9;s4s5;s11;s3;s13;s13;s1s2s12;s14;s15;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.319888 0.000000 5.804573 4.716901 0.000000 4.624793 3.977381 1.403745 0.000000 4.671792 3.309377 2.248602 2.314802 0.000000 5.858904 4.428002 1.401446 2.317068 1.402614 0.000000 4.916796 3.388397 3.704492 3.789680 1.510095 2.565739 0.000000 7.199833 5.554272 2.619535 3.782359 2.580188 1.507398 3.097734 0.000000 6.358022 4.552173 4.227107 4.756732 2.514147 2.849787 1.552219 2.564855 0.000000 7.337783 5.669373 3.839050 4.724014 2.852804 2.491928 2.565423 1.553473 1.548941 0.000000 3.751562 2.961441 2.190804 1.364272 1.432662 2.259462 2.676672 3.724011 3.913130 4.241420 0.000000 2.398130 2.497895 3.621845 2.466646 2.657602 3.737146 3.381065 5.158000 4.853206 5.457205 1.503096 0.000000 7.002219 5.996054 1.431552 2.431637 3.658062 2.572550 5.068172 3.268862 5.380563 4.713496 3.541114 4.872416 0.000000 8.124608 6.829847 2.483724 3.704613 4.439851 3.129398 5.670889 3.207854 5.604830 4.753284 4.652515 6.066010 1.417537 0.000000 7.282896 6.691176 2.453131 2.822961 4.626675 3.768415 6.102836 4.597191 6.614967 5.965633 4.134527 5.207420 1.418500 2.454413 0.000000 1.405646 1.248421 4.583121 3.555454 3.336693 4.516824 3.657034 5.825761 5.056790 6.002662 2.548346 1.523254 5.853125 6.894050 6.325044 0.000000 9.325544 8.134130 3.767205 4.850974 5.826965 4.522459 7.073819 4.497176 6.966692 6.013384 5.934451 7.289480 2.447627 1.412106 2.825075 8.155299 0.000000 8.601152 8.013204 3.744738 4.216399 5.967503 4.981983 7.420812 5.568284 7.796748 7.006261 5.536747 6.592573 2.446106 2.824356 1.409147 7.678027 2.440176 0.000000 9.547707 8.667443 4.267084 5.066795 6.482721 5.297202 7.850509 5.536788 7.958574 7.035307 6.313184 7.525445 2.835766 2.454172 2.454381 8.509017 1.412753 1.415398 0.000000 5.078145 3.983422 4.273361 4.240400 2.160930 3.221721 1.110414 3.717265 2.189164 2.958763 3.082036 3.536480 5.622476 6.329526 6.525306 3.994728 7.698262 7.858284 8.381681 0.000000 4.281833 2.584056 4.332561 4.187184 2.155051 3.345217 1.105752 3.983093 2.192007 3.507129 2.952127 3.274624 5.726826 6.354539 6.726469 3.079406 7.765279 8.067804 8.532833 1.779164 0.000000 7.585507 5.725686 3.086461 4.284949 3.210958 2.165333 3.663458 1.109876 2.913560 2.180164 4.300651 5.723086 3.539504 3.130254 4.950662 6.184400 4.357730 5.796779 5.564027 4.470045 4.349529 0.000000 8.000282 6.513785 2.873398 4.161480 3.386778 2.170443 4.019845 1.106896 3.517526 2.198063 4.353129 5.815271 3.107369 2.876218 4.326286 6.662406 3.975176 5.119036 4.982282 4.459688 4.982563 1.778614 0.000000 6.867397 5.139611 5.289694 5.754307 3.458008 3.912191 2.189708 3.520559 1.106142 2.190381 4.803400 5.560880 6.446713 6.652211 7.659744 5.665142 7.991492 8.842358 8.997595 2.428858 2.612772 3.856555 4.361680 0.000000 6.467677 4.401361 4.385932 4.960020 2.898998 3.092402 2.184746 2.768542 1.108279 2.177771 4.207450 5.163545 5.463189 5.532699 6.773181 5.134607 6.878989 7.903327 7.959942 3.082980 2.427694 2.683586 3.821114 1.780486 0.000000 8.350000 6.567843 4.734911 5.734579 3.920811 3.440567 3.523089 2.182165 2.193226 1.106375 5.315096 6.539458 5.430761 5.210018 6.728534 7.005931 6.355233 7.643768 7.490311 3.899647 4.355111 2.427031 2.582194 2.486101 2.549871 0.000000 7.459697 6.068064 4.075991 4.850230 3.071671 2.851404 2.777590 2.187185 2.182087 1.108084 4.343633 5.468564 4.949651 5.159269 6.044643 6.205103 6.366265 7.100385 7.246931 2.749347 3.835369 3.083509 2.457677 2.554986 3.091806 1.782065 0.000000 2.540064 3.237238 3.893178 2.532886 3.514210 4.360563 4.429340 5.847823 5.861975 6.329572 2.142229 1.103952 4.927541 6.226311 4.966322 2.142349 7.318612 6.283843 7.354283 4.564859 4.364820 6.401727 6.388417 6.618017 6.145147 7.418256 6.308905 0.000000 2.673318 3.113881 4.255752 3.220042 2.998659 4.188001 3.389836 5.495583 4.928198 5.543392 2.167399 1.109032 5.532995 6.738735 5.842788 2.124498 7.973225 7.233695 8.197703 3.189685 3.350234 6.200183 6.105759 5.469836 5.433766 6.631288 5.363106 1.769048 0.000000 8.195758 6.638191 2.733843 4.059157 4.240088 2.895184 5.270000 2.593450 4.953978 4.109959 4.746112 6.210783 2.186733 1.092367 3.448362 6.882818 2.169971 3.915904 3.438159 6.020608 5.935851 2.225787 2.415400 5.973396 4.762550 4.428194 4.696376 6.542861 6.869520 0.000000 6.624847 6.358694 2.649150 2.469719 4.541115 3.987020 6.025356 5.059315 6.775233 6.279748 3.765322 4.595618 2.166413 3.435243 1.092417 5.808632 3.917232 2.188364 3.452420 6.336691 6.586289 5.542999 4.900206 7.786175 7.019682 7.156675 6.252822 4.193972 5.179286 4.340468 0.000000 10.211076 8.865368 4.649594 5.814601 6.561335 5.208470 7.695483 4.912895 7.389891 6.375593 6.817106 8.211912 3.436600 2.169604 3.920664 8.997011 1.095680 3.436301 2.179178 8.365155 8.385906 4.592394 4.355377 8.372597 7.216244 6.539402 6.809741 8.305549 8.900212 2.486606 5.012711 0.000000 9.012729 8.672028 4.618672 4.857024 6.783953 5.908825 8.257989 6.582416 8.743097 7.978146 6.195113 7.088862 3.435680 3.919977 2.167462 8.219724 3.435369 1.095653 2.180656 8.626068 8.882163 6.864455 6.120997 9.777985 8.892017 8.652235 7.996259 6.630656 7.695195 5.011400 2.516911 4.345800 0.000000 10.570933 9.724717 5.362243 6.132755 7.575762 6.375314 8.933905 6.532159 8.995621 8.020434 7.396791 8.581570 3.930949 3.446584 3.446415 9.562898 2.181484 2.184181 1.095186 9.459032 9.621281 6.510064 5.914177 10.023511 8.978335 8.407015 8.223790 8.360947 9.253994 4.341227 4.360478 2.515594 2.517323 0.000000 0.995854 2.390121 6.498243 5.393969 5.273820 6.469530 5.359044 7.739238 6.705454 7.819219 4.497836 3.269185 7.700991 8.740280 8.057039 1.969585 9.954709 9.358208 10.242472 5.595262 4.561838 8.024391 8.612495 7.148836 6.697897 8.776224 8.029599 3.481634 3.562682 8.732258 7.457317 10.791826 9.800834 11.262339 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5663423 0.2343678 0.1759512</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= 216 216 216 216 216 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 10731 NPrTT= 55062 LenC2= 9536 LenP2D= 31027.</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= 222 RedAO= T EigKep= 8.63D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 216 216 216 216 216 MxSgAt= 35 MxSgA2= 35.</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">-839.672963788227</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.667145288622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005818499605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.947651157709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.280505869087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.850069993348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.097581164361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.038560091187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.188490097839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.050551145915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011991054728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.051431024149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000879878234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.051620631366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000189607217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.051625627111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004995744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.051578455636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000047171475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.051577342757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001112879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.051578938186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001595429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.051578948205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.051578967559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.051578971337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.051578971404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.051578971434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.051578971418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-840.051578971</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.365842998651e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.712449132582e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.658597571303e+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=312081689.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169136 IEndB=      169136 NGot=   402653184 MDV=    96116168</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    96116168 LenY=    96066443</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=  24753 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">-4.81385162e-01 -5.26168866e-01 8.79107318e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 7 7 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">-0.001995369 0.030619286 0.004099306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027336250 -0.059822104 0.021895116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004951046 -0.017710889 0.005037315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011779598 0.025394314 -0.007692201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009309919 0.009692428 0.000710232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002524789 0.011443851 -0.000743949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017180999 -0.005537973 0.002695399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010032617 -0.006191710 0.002815469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004562941 -0.004517536 0.002229412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001783294 -0.005906945 -0.001966303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022208324 -0.012278242 0.002010530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001498706 0.013595175 -0.019759362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017638348 -0.003307691 -0.002760672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003453889 -0.004081030 0.001925867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008185427 0.003883390 -0.004945908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013000512 0.045161351 -0.017558876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005987669 -0.005389223 0.006976660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003837025 0.007208600 -0.005641601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011422887 0.002060052 0.001180864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000456396 -0.001636327 -0.000800679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005247238 -0.002832721 -0.004340483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000283537 -0.002561628 -0.000780238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000293318 -0.000089769 0.001263949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000291518 -0.000722072 -0.000355352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001286285 0.000584565 0.000683006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000893833 -0.000506788 0.000705284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000440227 0.000853960 -0.000564242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002419836 -0.011546437 0.005678282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000396976 -0.000449567 0.005436356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001868016 -0.001385124 0.001694202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002196656 -0.001069233 0.000233254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002050767 -0.001611054 0.002852048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001450765 0.002374286 -0.002245741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004530985 0.000897541 0.000481905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000178519 -0.004614736 -0.000448848</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.059822104</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011030538</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">-840.062777400840</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.062927526711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000150125870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.062926325166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001201544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.062928355610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002030444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.063007725519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079369908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.063007907866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000182347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.063007927779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.063008058700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000130921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.063008077331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.063008078088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.063008078119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.063008078113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-840.063008078</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.359551753968e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.685099444707e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.645291836800e+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=312081689.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169136 IEndB=      169136 NGot=   402653184 MDV=    96116168</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    96116168 LenY=    96066443</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=  24753 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="222">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="222">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="222">-18.812185 -18.770514 -14.072358 -14.011477 -10.042381 -9.954370 -9.936183 -9.925639 -9.924396 -9.912545 -9.911666 -9.911164 -9.909179 -9.907093 -9.904967 -9.900013 -9.897809 -9.896048 -9.894874 -1.018913 -0.955605 -0.939068 -0.799772 -0.763012 -0.757078 -0.706261 -0.693320 -0.678468 -0.677095 -0.650596 -0.583679 -0.579231 -0.562296 -0.547199 -0.528465 -0.499495 -0.491749 -0.475891 -0.445154 -0.444358 -0.427751 -0.417172 -0.412483 -0.401914 -0.400246 -0.390561 -0.384750 -0.381302 -0.376534 -0.365757 -0.357914 -0.348364 -0.342478 -0.337319 -0.335529 -0.322918 -0.318029 -0.306628 -0.290244 -0.288521 -0.281747 -0.276621 -0.250854 -0.235640 -0.234530 -0.228442 -0.204449 -0.192124 -0.054625 -0.051408 -0.040523 -0.003247 0.026611 0.038371 0.081297 0.085721 0.089661 0.098412 0.099353 0.108698 0.120726 0.127280 0.136857 0.137747 0.142862 0.147428 0.151088 0.159284 0.163078 0.168304 0.170470 0.171833 0.178765 0.185081 0.187136 0.193700 0.200585 0.205431 0.216500 0.224588 0.228810 0.237990 0.241390 0.257453 0.261928 0.267123 0.271165 0.276683 0.284411 0.292465 0.302286 0.304905 0.316209 0.326784 0.332307 0.341421 0.344527 0.352093 0.357131 0.357766 0.361522 0.371555 0.380999 0.384251 0.388061 0.391828 0.394303 0.407919 0.410354 0.415384 0.420917 0.424318 0.429584 0.436975 0.446681 0.463075 0.471097 0.474301 0.484869 0.490901 0.505433 0.513173 0.522110 0.523128 0.548662 0.561649 0.581669 0.584884 0.596754 0.608917 0.618765 0.623437 0.632839 0.643998 0.650339 0.662783 0.672094 0.680439 0.708754 0.721330 0.736992 0.748292 0.756864 0.790767 0.819429 0.867793 0.870069 0.877942 0.895822 0.913905 0.930489 0.932621 0.946956 0.968359 0.973223 0.986407 1.004630 1.011645 1.018258 1.036339 1.056622 1.090642 1.107093 1.117700 1.123253 1.133599 1.138445 1.148705 1.174772 1.205589 1.208781 1.237493 1.279616 1.297575 1.344748 1.363997 1.412608 1.447374 1.495080 1.518794 1.537369 1.569638 1.695221 22.290522 22.355097 22.448513 22.543749 22.552215 22.562277 22.603953 22.615862 22.633953 22.651014 22.675801 22.679091 22.688461 22.771696 22.794534 31.516401 31.561974 41.447542 41.528803</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="222">29.116203 29.117017 22.044901 22.047236 15.957960 15.956340 15.954492 15.953544 15.954621 15.957056 15.954617 15.955682 15.955912 15.956157 15.954432 15.958294 15.952646 15.957176 15.958412 2.511564 1.899781 2.858715 1.657940 1.582112 1.545908 1.585822 1.616234 1.598050 1.559194 1.725835 1.567078 1.714612 1.476325 1.636575 1.534346 1.590050 1.347286 1.244482 1.533466 1.318970 1.260465 1.315182 1.935902 1.403624 1.397646 1.200696 1.366968 1.189952 1.217283 1.326331 1.368690 1.553421 1.960114 1.246670 1.565591 1.289385 1.252360 1.351150 1.219753 1.345788 1.739921 1.996305 1.364037 2.275257 1.830009 1.314444 1.474462 1.449139 1.974704 1.857885 1.383764 1.894953 1.623364 1.540433 1.253776 1.413974 1.215967 1.665255 1.241449 1.534722 1.458280 1.276051 1.564235 1.208280 1.337743 1.897925 1.419868 1.315327 1.283456 1.416910 1.192733 1.691996 1.472198 1.737868 1.442985 1.475199 1.528428 1.688141 1.518593 1.139858 1.225130 1.461357 1.389200 1.550388 1.356955 1.406496 1.530173 1.387707 1.590670 1.632357 1.316972 1.583003 1.589066 1.581535 1.384820 1.681241 1.968369 1.718739 1.757404 1.950077 1.791880 1.518486 1.458241 1.887505 1.773560 1.856644 1.860009 1.867746 1.710620 1.856592 1.839967 2.023418 2.120149 2.059211 1.844038 2.135095 2.841059 1.976054 2.332413 2.188371 2.087069 2.755262 2.325964 2.076671 2.414897 1.876307 1.989989 2.426606 2.559273 2.178224 2.411764 2.355825 3.093248 1.671822 2.348061 2.086473 2.346230 2.367590 2.683895 2.537279 2.468775 2.144946 2.172867 2.423749 2.556671 3.030722 2.688951 2.950509 2.785677 2.805713 2.930878 2.969142 2.960491 2.897461 2.893301 2.882253 2.974517 2.784290 2.830330 2.837272 3.045101 2.874009 2.651430 2.687219 2.744467 2.724748 2.613935 2.753557 2.928134 2.712615 2.643598 3.043114 2.718288 2.668610 2.714938 2.893208 3.158555 2.816696 3.650693 3.466527 3.820899 4.798473 5.188206 57.409700 57.412263 57.405561 57.408074 57.410285 57.413597 57.415213 57.402805 57.394659 57.387336 57.395041 57.375935 57.387356 57.381812 57.396071 80.086181 80.050485 105.854748 105.842305</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.359551753968D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6626.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-20T21:30:02.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O N N 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="35">-0.411671 -0.215347 -0.320169 -0.084773 0.046749 0.251982 -0.524068 -0.472284 -0.423495 -0.422130 0.051990 -0.576074 0.439117 -0.347490 -0.392819 0.205438 -0.231388 -0.205414 -0.249049 0.208696 0.281121 0.210086 0.243288 0.210301 0.210243 0.209114 0.211746 0.266493 0.239885 0.242969 0.275585 0.231713 0.233733 0.234013 0.371907</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="63">-9.95437 -9.93618 -9.92564 -9.92440 -9.91254 -9.91167 -9.91116 -9.90918 -9.90709 -9.90497 -9.90001 -9.89781 -9.89605 -9.89487 -1.01891 -0.95560 -0.93907 -0.79977 -0.76301 -0.75708 -0.70626 -0.69332 -0.67847 -0.67709 -0.65060 -0.58368 -0.57923 -0.56230 -0.54720 -0.52846 -0.49949 -0.49175 -0.47589 -0.44515 -0.44436 -0.42775 -0.41717 -0.41248 -0.40191 -0.40025 -0.39056 -0.38475 -0.38130 -0.37653 -0.36576 -0.35791 -0.34836 -0.34248 -0.33732 -0.33553 -0.32292 -0.31803 -0.30663 -0.29024 -0.28852 -0.28175 -0.27662 -0.25085 -0.23564 -0.23453 -0.22844 -0.20445 -0.19212</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="154">-0.05462 -0.05141 -0.04052 -0.00325 0.02661 0.03837 0.08130 0.08572 0.08966 0.09841 0.09935 0.10870 0.12073 0.12728 0.13686 0.13775 0.14286 0.14743 0.15109 0.15928 0.16308 0.16830 0.17047 0.17183 0.17876 0.18508 0.18714 0.19370 0.20059 0.20543 0.21650 0.22459 0.22881 0.23799 0.24139 0.25745 0.26193 0.26712 0.27116 0.27668 0.28441 0.29246 0.30229 0.30490 0.31621 0.32678 0.33231 0.34142 0.34453 0.35209 0.35713 0.35777 0.36152 0.37155 0.38100 0.38425 0.38806 0.39183 0.39430 0.40792 0.41035 0.41538 0.42092 0.42432 0.42958 0.43697 0.44668 0.46308 0.47110 0.47430 0.48487 0.49090 0.50543 0.51317 0.52211 0.52313 0.54866 0.56165 0.58167 0.58488 0.59675 0.60892 0.61877 0.62344 0.63284 0.64400 0.65034 0.66278 0.67209 0.68044 0.70875 0.72133 0.73699 0.74829 0.75686 0.79077 0.81943 0.86779 0.87007 0.87794 0.89582 0.91390 0.93049 0.93262 0.94696 0.96836 0.97322 0.98641 1.00463 1.01165 1.01826 1.03634 1.05662 1.09064 1.10709 1.11770 1.12325 1.13360 1.13845 1.14871 1.17477 1.20559 1.20878 1.23749 1.27962 1.29758 1.34475 1.36400 1.41261 1.44737 1.49508 1.51879 1.53737 1.56964 1.69522 22.29052 22.35510 22.44851 22.54375 22.55222 22.56228 22.60395 22.61586 22.63395 22.65101 22.67580 22.67909 22.68846 22.77170 22.79453 31.51640 31.56197 41.44754 41.52880</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="222">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="222">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="222">-18.81218 -18.77051 -14.07236 -14.01148 -10.04238 -9.95437 -9.93618 -9.92564 -9.92440 -9.91254 -9.91167 -9.91116 -9.90918 -9.90709 -9.90497 -9.90001 -9.89781 -9.89605 -9.89487 -1.01891 -0.95560 -0.93907 -0.79977 -0.76301 -0.75708 -0.70626 -0.69332 -0.67847 -0.67709 -0.65060 -0.58368 -0.57923 -0.56230 -0.54720 -0.52846 -0.49949 -0.49175 -0.47589 -0.44515 -0.44436 -0.42775 -0.41717 -0.41248 -0.40191 -0.40025 -0.39056 -0.38475 -0.38130 -0.37653 -0.36576 -0.35791 -0.34836 -0.34248 -0.33732 -0.33553 -0.32292 -0.31803 -0.30663 -0.29024 -0.28852 -0.28175 -0.27662 -0.25085 -0.23564 -0.23453 -0.22844 -0.20445 -0.19212 -0.05462 -0.05141 -0.04052 -0.00325 0.02661 0.03837 0.08130 0.08572 0.08966 0.09841 0.09935 0.10870 0.12073 0.12728 0.13686 0.13775 0.14286 0.14743 0.15109 0.15928 0.16308 0.16830 0.17047 0.17183 0.17876 0.18508 0.18714 0.19370 0.20059 0.20543 0.21650 0.22459 0.22881 0.23799 0.24139 0.25745 0.26193 0.26712 0.27116 0.27668 0.28441 0.29246 0.30229 0.30490 0.31621 0.32678 0.33231 0.34142 0.34453 0.35209 0.35713 0.35777 0.36152 0.37155 0.38100 0.38425 0.38806 0.39183 0.39430 0.40792 0.41035 0.41538 0.42092 0.42432 0.42958 0.43697 0.44668 0.46308 0.47110 0.47430 0.48487 0.49090 0.50543 0.51317 0.52211 0.52313 0.54866 0.56165 0.58167 0.58488 0.59675 0.60892 0.61877 0.62344 0.63284 0.64400 0.65034 0.66278 0.67209 0.68044 0.70875 0.72133 0.73699 0.74829 0.75686 0.79077 0.81943 0.86779 0.87007 0.87794 0.89582 0.91390 0.93049 0.93262 0.94696 0.96836 0.97322 0.98641 1.00463 1.01165 1.01826 1.03634 1.05662 1.09064 1.10709 1.11770 1.12325 1.13360 1.13845 1.14871 1.17477 1.20559 1.20878 1.23749 1.27962 1.29758 1.34475 1.36400 1.41261 1.44737 1.49508 1.51879 1.53737 1.56964 1.69522 22.29052 22.35510 22.44851 22.54375 22.55222 22.56228 22.60395 22.61586 22.63395 22.65101 22.67580 22.67909 22.68846 22.77170 22.79453 31.51640 31.56197 41.44754 41.52880</array>
                        <matrix cols="222"
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                               size="222">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  H  1S|2S|21  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="222">1.13238 0.85936 0.95487 0.89191 1.07295 1.17813 1.19036 0.30058 0.41825 0.41493 1.13254 0.85915 0.97762 0.85324 1.21691 1.09653 1.06136 0.42765 0.35001 0.25518 1.15926 0.83089 0.82926 0.76941 0.97250 0.95456 1.12555 0.13674 0.12847 0.40562 1.16003 0.82996 0.90277 0.84738 0.88238 1.02203 0.92409 0.01914 0.21055 0.29815 1.17428 0.81385 0.74279 0.46662 0.89894 0.89730 0.82674 -0.02647 -0.06992 0.22523 1.17433 0.81400 0.75242 0.34775 0.89846 0.83923 0.84126 -0.04636 -0.08476 0.19852 1.17423 0.81419 0.72034 0.66025 0.90109 0.86323 0.91835 0.18887 0.08802 0.17917 1.17424 0.81420 0.72254 0.63770 0.91049 0.85100 0.92097 0.17278 0.08720 0.19188 1.17430 0.81426 0.72260 0.63400 0.87009 0.87853 0.90395 0.09335 0.14028 0.18946 1.17430 0.81423 0.72136 0.64544 0.85508 0.88588 0.91040 0.05691 0.16171 0.19711 1.17431 0.81400 0.75809 0.37763 0.86180 0.90030 0.82875 -0.05670 0.04177 0.20918 1.17417 0.81415 0.72395 0.69533 0.88288 0.94568 0.89006 0.11537 0.20204 0.15011 1.17437 0.81410 0.76688 0.31410 0.80699 0.91020 0.86141 -0.05854 -0.03205 0.04685 1.17434 0.81409 0.75156 0.53459 0.91561 0.88587 0.82792 0.03843 0.18969 0.20490 1.17436 0.81407 0.75353 0.54785 0.93025 0.86963 0.82049 0.08876 0.16207 0.22123 1.17473 0.81393 0.81226 0.24146 0.80706 0.74716 0.85300 0.12136 0.11421 0.11804 1.17441 0.81413 0.75475 0.53349 0.91488 0.86936 0.82119 0.05369 0.10258 0.19379 1.17442 0.81414 0.75582 0.52844 0.90988 0.87930 0.81392 -0.01464 0.16538 0.18116 1.17441 0.81418 0.75476 0.53169 0.93194 0.86081 0.81329 0.14624 0.07096 0.15091 0.51232 0.28021 0.50987 0.23825 0.51173 0.27402 0.51110 0.24143 0.51490 0.27556 0.51292 0.27419 0.51464 0.27562 0.51303 0.27583 0.50195 0.21928 0.50305 0.23692 0.51748 0.23865 0.51023 0.20823 0.51598 0.25806 0.51568 0.25576 0.51566 0.25457 0.47313 0.14997</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O N N 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="35">-0.413726 -0.230187 -0.312260 -0.096494 0.050641 0.265156 -0.507750 -0.482995 -0.420830 -0.422411 0.090864 -0.593742 0.395694 -0.336993 -0.382248 0.196800 -0.232267 -0.207816 -0.249200 0.207472 0.251877 0.214249 0.247475 0.209547 0.212888 0.209735 0.211142 0.278761 0.260024 0.243861 0.281538 0.225951 0.228560 0.229776 0.376906</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">-7.91742859e-02 -7.43522629e-01 -3.04504697e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2012 -1.8898 -0.7740</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0521</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.5516 -103.7594 -113.3245</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.3832 -4.0018 -2.2910</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.3269 0.1191 -9.4460 2.3832 -4.0018 -2.2910</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">6.8360 19.9586 -4.2304 1.7814 49.7781 14.7611 -4.4894 8.4964 4.3791 28.3721</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4595.3959 -2225.6328 -372.5563 191.5015 39.3081 59.9977 75.1128 -16.6965 67.3445 -1155.2841 -989.7936 -422.7425 63.7380 75.2218 40.2942</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">-840.0630081</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.22E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.514E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.934344,0.0885317,-7.0228757,1.7718393,-2.9752672,-1.7032764</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H16N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0791743 -0.7435226 -0.3045047</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="4.59849574"
                        y3="2.48660824"
                        z3="-0.01958346">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000014970 0.000015423 0.000011466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000003639 0.000015334 -0.000002168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000011563 -0.000029590 0.000005429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000011421 0.000028359 -0.000019794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000022665 -0.000021820 0.000011568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000022348 -0.000019934 -0.000007297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000012236 0.000023049 -0.000006981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000010461 0.000017104 0.000020911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000008609 -0.000006617 -0.000000708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000773 -0.000019645 -0.000002428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000017930 0.000057985 -0.000004359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000046471 -0.000043983 0.000030916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000013062 0.000005231 0.000018488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000005261 0.000000140 -0.000015900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000042444 0.000014236 -0.000008341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000739 -0.000026826 -0.000038191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000011200 0.000003167 -0.000006299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000015130 -0.000020899 0.000002450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002181 -0.000003212 0.000003177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000006111 0.000004819 0.000001869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000006361 0.000000167 0.000006742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000370 0.000008232 0.000000467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000006449 0.000003185 -0.000005756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001943 0.000008859 0.000003702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001059 0.000005045 0.000001918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000210 0.000005779 0.000000868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000005342 0.000000913 0.000004450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000004802 0.000011314 -0.000004600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003587 0.000001742 -0.000001207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000006587 -0.000015711 0.000005283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000649 -0.000006007 0.000001810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000004125 -0.000005561 -0.000000761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001218 -0.000005137 0.000001333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000003001 -0.000008616 -0.000000708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000026572 0.000003474 -0.000007348</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="3.74107622"
                        y3="0.79690809"
                        z3="1.31893299"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.69577214"
                        y3="0.10915679"
                        z3="-0.12693403"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.18938608"
                        y3="1.15408744"
                        z3="-0.43534164"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.33506279"
                        y3="-0.84857492"
                        z3="-0.24805848"/>
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                        id="a6"
                        x3="-0.02256588"
                        y3="-1.11513396"
                        z3="-0.01759034"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.40816026"
                        y3="-1.91071965"
                        z3="-0.22162656"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.60329047"
                        y3="-2.48537331"
                        z3="0.22209809"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.84620072"
                        y3="-3.23164148"
                        z3="0.36892371"/>
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                        x3="0.44090918"
                        y3="-3.55711826"
                        z3="-0.19538026"/>
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                        x3="1.41563865"
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                        z3="-0.49934831"/>
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                        z3="-0.82309142"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.090356"
                        y3="0.41529998"
                        z3="-0.02324154"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.96331011"
                        y3="-0.38042642"
                        z3="0.7604568"/>
                  <atom elementType="C"
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                        x3="-2.59215549"
                        y3="1.55480628"
                        z3="-0.70284868"/>
                  <atom elementType="C"
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                        x3="3.65509127"
                        y3="1.4897804"
                        z3="0.28399843"/>
                  <atom elementType="C"
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                        x3="-4.3343298"
                        y3="-0.05080431"
                        z3="0.83594778"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.96067214"
                        y3="1.87802788"
                        z3="-0.61127196"/>
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                        id="a19"
                        x3="-4.84277617"
                        y3="1.07520169"
                        z3="0.15077373"/>
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                        y3="-2.09620796"
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                        x3="-1.5454814"
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                        z3="-1.06069774"/>
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                        x3="-5.90620835"
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                        id="a35"
                        x3="5.28270526"
                        y3="2.51654791"
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               <bondArray>
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                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
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                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
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                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
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                  <bond atomRefs2="a14 a30" order="S"/>
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                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.17269999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H16N2O2/c18-15(19)10-13-12-8-4-5-9-14(12)17(16-13)11-6-2-1-3-7-11/h1-3,6-7,18H,4-5,8-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,9,10,14,15,7,8,12,13,5,11,6,16,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:35OO1NN2C3C3CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s6;s7;s8s9;s4s5;s11;s3;s13;s13;s1s2s12;s14;s15;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s17;s18;s19;s1;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210672</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H16N2O2)]</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="4.5985"
                        y3="2.48661"
                        z3="-0.01958"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.74108"
                        y3="0.79691"
                        z3="1.31893"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.69577"
                        y3="0.10916"
                        z3="-0.12693"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.18939"
                        y3="1.15409"
                        z3="-0.43534"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.33506"
                        y3="-0.84858"
                        z3="-0.24806"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.02257"
                        y3="-1.11513"
                        z3="-0.01759"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.40816"
                        y3="-1.91072"
                        z3="-0.22163"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.60329"
                        y3="-2.48537"
                        z3="0.2221"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.8462"
                        y3="-3.23164"
                        z3="0.36892"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.44091"
                        y3="-3.55712"
                        z3="-0.19538"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.41564"
                        y3="0.55957"
                        z3="-0.49935"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.61187"
                        y3="1.41018"
                        z3="-0.82309"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.09036"
                        y3="0.4153"
                        z3="-0.02324"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.96331"
                        y3="-0.38043"
                        z3="0.76046"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.59215"
                        y3="1.55481"
                        z3="-0.70285"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.65509"
                        y3="1.48978"
                        z3="0.2840"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.33433"
                        y3="-0.0508"
                        z3="0.83595"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.96067"
                        y3="1.87803"
                        z3="-0.61127"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.84278"
                        y3="1.0752"
                        z3="0.15077"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.78858"
                        y3="-2.09621"
                        z3="-1.24822"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.26849"
                        y3="-1.56375"
                        z3="0.38015"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.84891"
                        y3="-2.62581"
                        z3="1.29531"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.54548"
                        y3="-2.62735"
                        z3="-0.34123"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.54297"
                        y3="-4.06363"
                        z3="0.15474"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.77907"
                        y3="-3.1400"
                        z3="1.47137"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.10465"
                        y3="-4.54864"
                        z3="0.16221"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.49318"
                        y3="-3.60858"
                        z3="-1.30103"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.28214"
                        y3="2.43659"
                        z3="-1.0607"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.13706"
                        y3="1.03814"
                        z3="-1.72626"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.58069"
                        y3="-1.22809"
                        z3="1.33346"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.89753"
                        y3="2.16912"
                        z3="-1.28033"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.00119"
                        y3="-0.66983"
                        z3="1.44637"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.34017"
                        y3="2.75953"
                        z3="-1.13984"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.90621"
                        y3="1.32883"
                        z3="0.21572"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.2827"
                        y3="2.51655"
                        z3="0.70339"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <formula concise="C15H16N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.17269999999985</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/C15H16N2O2/c18-15(19)10-13-12-8-4-5-9-14(12)17(16-13)11-6-2-1-3-7-11/h1-3,6-7,18H,4-5,8-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,9,10,14,15,7,8,12,13,5,11,6,16,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:35OO1NN2C3C3CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s6;s7;s8s9;s4s5;s11;s3;s13;s13;s1s2s12;s14;s15;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s17;s18;s19;s1;/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-27752.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=000210672-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000210672</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 14 14 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="35">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 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="35">0 0 2 2 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="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000177 0.000038 0.027179 0.009308</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">-2.829596e-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">1363.7894698678</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">520</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="4.598496"
                                 y3="2.486608"
                                 z3="-0.019583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.741076"
                                 y3="0.796908"
                                 z3="1.318933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.695772"
                                 y3="0.109157"
                                 z3="-0.126934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.189386"
                                 y3="1.154087"
                                 z3="-0.435342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.335063"
                                 y3="-0.848575"
                                 z3="-0.248058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.022566"
                                 y3="-1.115134"
                                 z3="-0.01759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.40816"
                                 y3="-1.91072"
                                 z3="-0.221627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.60329"
                                 y3="-2.485373"
                                 z3="0.222098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.846201"
                                 y3="-3.231641"
                                 z3="0.368924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.440909"
                                 y3="-3.557118"
                                 z3="-0.19538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.415639"
                                 y3="0.559573"
                                 z3="-0.499348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.611867"
                                 y3="1.410176"
                                 z3="-0.823091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.090356"
                                 y3="0.4153"
                                 z3="-0.023242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.96331"
                                 y3="-0.380426"
                                 z3="0.760457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.592155"
                                 y3="1.554806"
                                 z3="-0.702849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.655091"
                                 y3="1.48978"
                                 z3="0.283998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.33433"
                                 y3="-0.050804"
                                 z3="0.835948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.960672"
                                 y3="1.878028"
                                 z3="-0.611272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.842776"
                                 y3="1.075202"
                                 z3="0.150774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.788577"
                                 y3="-2.096208"
                                 z3="-1.248221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.268486"
                                 y3="-1.563747"
                                 z3="0.380152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.848907"
                                 y3="-2.625806"
                                 z3="1.295306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.545481"
                                 y3="-2.627353"
                                 z3="-0.341229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.542965"
                                 y3="-4.063625"
                                 z3="0.154739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.779065"
                                 y3="-3.140001"
                                 z3="1.471365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.104646"
                                 y3="-4.548644"
                                 z3="0.162209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.493181"
                                 y3="-3.608582"
                                 z3="-1.301034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.28214"
                                 y3="2.436594"
                                 z3="-1.060698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.137055"
                                 y3="1.038139"
                                 z3="-1.726263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.580691"
                                 y3="-1.228094"
                                 z3="1.333456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.897528"
                                 y3="2.169122"
                                 z3="-1.280329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.001188"
                                 y3="-0.669833"
                                 z3="1.446372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.340174"
                                 y3="2.75953"
                                 z3="-1.139842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.906208"
                                 y3="1.328827"
                                 z3="0.215718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.282705"
                                 y3="2.516548"
                                 z3="0.703386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C15H16N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.17269999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H16N2O2/c18-15(19)10-13-12-8-4-5-9-14(12)17(16-13)11-6-2-1-3-7-11/h1-3,6-7,18H,4-5,8-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,9,10,14,15,7,8,12,13,5,11,6,16,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:35OO1NN2C3C3CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s6;s7;s8s9;s4s5;s11;s3;s13;s13;s1s2s12;s14;s15;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.319888 0.000000 5.804573 4.716901 0.000000 4.624794 3.977381 1.403745 0.000000 4.671792 3.309377 2.248602 2.314802 0.000000 5.858905 4.428002 1.401446 2.317068 1.402614 0.000000 4.916796 3.388398 3.704492 3.789680 1.510095 2.565739 0.000000 7.199832 5.554271 2.619535 3.782358 2.580187 1.507397 3.097733 0.000000 6.358021 4.552173 4.227107 4.756731 2.514146 2.849787 1.552218 2.564855 0.000000 7.337783 5.669373 3.839049 4.724013 2.852804 2.491928 2.565422 1.553472 1.548942 0.000000 3.751562 2.961441 2.190804 1.364273 1.432662 2.259462 2.676672 3.724011 3.913130 4.241420 0.000000 2.398130 2.497895 3.621845 2.466647 2.657602 3.737146 3.381066 5.157999 4.853206 5.457205 1.503096 0.000000 7.002219 5.996053 1.431552 2.431637 3.658062 2.572550 5.068172 3.268862 5.380563 4.713495 3.541115 4.872416 0.000000 8.124608 6.829846 2.483724 3.704613 4.439851 3.129397 5.670889 3.207854 5.604830 4.753283 4.652516 6.066010 1.417538 0.000000 7.282896 6.691175 2.453130 2.822961 4.626674 3.768414 6.102835 4.597190 6.614966 5.965632 4.134527 5.207420 1.418500 2.454413 0.000000 1.405646 1.248421 4.583121 3.555454 3.336693 4.516823 3.657033 5.825760 5.056789 6.002662 2.548345 1.523253 5.853124 6.894049 6.325044 0.000000 9.325544 8.134130 3.767205 4.850974 5.826965 4.522459 7.073820 4.497177 6.966692 6.013384 5.934452 7.289480 2.447627 1.412107 2.825076 8.155299 0.000000 8.601152 8.013204 3.744738 4.216399 5.967503 4.981983 7.420812 5.568284 7.796748 7.006261 5.536747 6.592573 2.446106 2.824356 1.409148 7.678027 2.440176 0.000000 9.547707 8.667442 4.267084 5.066795 6.482722 5.297201 7.850509 5.536788 7.958574 7.035307 6.313184 7.525445 2.835766 2.454172 2.454381 8.509017 1.412753 1.415398 0.000000 5.078145 3.983422 4.273360 4.240399 2.160930 3.221721 1.110413 3.717264 2.189164 2.958763 3.082035 3.536480 5.622476 6.329526 6.525305 3.994728 7.698262 7.858283 8.381681 0.000000 4.281833 2.584056 4.332561 4.187184 2.155051 3.345217 1.105753 3.983092 2.192006 3.507129 2.952126 3.274624 5.726826 6.354539 6.726468 3.079405 7.765279 8.067804 8.532833 1.779164 0.000000 7.585507 5.725685 3.086461 4.284949 3.210957 2.165333 3.663457 1.109876 2.913559 2.180163 4.300650 5.723086 3.539504 3.130255 4.950662 6.184399 4.357731 5.796779 5.564028 4.470044 4.349529 0.000000 8.000282 6.513784 2.873398 4.161479 3.386778 2.170442 4.019844 1.106896 3.517526 2.198063 4.353129 5.815271 3.107369 2.876218 4.326286 6.662405 3.975177 5.119036 4.982282 4.459687 4.982562 1.778613 0.000000 6.867397 5.139611 5.289694 5.754307 3.458008 3.912192 2.189709 3.520559 1.106143 2.190382 4.803400 5.560881 6.446713 6.652211 7.659744 5.665142 7.991493 8.842359 8.997596 2.428858 2.612773 3.856554 4.361680 0.000000 6.467677 4.401361 4.385933 4.960020 2.898997 3.092402 2.184746 2.768541 1.108279 2.177771 4.207450 5.163545 5.463189 5.532700 6.773181 5.134607 6.878989 7.903327 7.959942 3.082980 2.427694 2.683585 3.821114 1.780485 0.000000 8.350000 6.567843 4.734911 5.734578 3.920811 3.440567 3.523088 2.182166 2.193226 1.106375 5.315096 6.539458 5.430761 5.210019 6.728533 7.005930 6.355234 7.643768 7.490311 3.899646 4.355111 2.427031 2.582194 2.486101 2.549871 0.000000 7.459696 6.068063 4.075991 4.850230 3.071671 2.851404 2.777589 2.187185 2.182088 1.108085 4.343633 5.468564 4.949651 5.159270 6.044642 6.205102 6.366266 7.100385 7.246931 2.749347 3.835369 3.083509 2.457678 2.554986 3.091806 1.782065 0.000000 2.540064 3.237238 3.893178 2.532886 3.514210 4.360564 4.429341 5.847823 5.861975 6.329573 2.142229 1.103952 4.927542 6.226311 4.966322 2.142349 7.318613 6.283843 7.354283 4.564859 4.364820 6.401727 6.388417 6.618018 6.145148 7.418257 6.308905 0.000000 2.673318 3.113881 4.255752 3.220042 2.998659 4.188001 3.389836 5.495583 4.928198 5.543392 2.167399 1.109033 5.532995 6.738736 5.842788 2.124498 7.973225 7.233695 8.197704 3.189685 3.350234 6.200183 6.105759 5.469836 5.433766 6.631288 5.363106 1.769049 0.000000 8.195758 6.638191 2.733843 4.059157 4.240089 2.895184 5.270000 2.593450 4.953978 4.109958 4.746112 6.210783 2.186733 1.092367 3.448362 6.882818 2.169971 3.915905 3.438159 6.020608 5.935851 2.225788 2.415400 5.973396 4.762550 4.428195 4.696376 6.542862 6.869520 0.000000 6.624848 6.358694 2.649150 2.469718 4.541115 3.987020 6.025356 5.059314 6.775233 6.279747 3.765323 4.595618 2.166412 3.435243 1.092417 5.808632 3.917232 2.188364 3.452420 6.336691 6.586289 5.542999 4.900206 7.786176 7.019683 7.156675 6.252822 4.193972 5.179286 4.340468 0.000000 10.211076 8.865368 4.649594 5.814601 6.561335 5.208470 7.695483 4.912895 7.389891 6.375593 6.817106 8.211912 3.436600 2.169604 3.920664 8.997011 1.095680 3.436302 2.179178 8.365155 8.385906 4.592395 4.355377 8.372597 7.216245 6.539403 6.809741 8.305550 8.900212 2.486606 5.012711 0.000000 9.012729 8.672028 4.618671 4.857024 6.783953 5.908825 8.257988 6.582415 8.743097 7.978145 6.195113 7.088862 3.435679 3.919976 2.167462 8.219723 3.435369 1.095652 2.180656 8.626067 8.882163 6.864454 6.120997 9.777985 8.892016 8.652235 7.996259 6.630656 7.695195 5.011400 2.516910 4.345799 0.000000 10.570933 9.724716 5.362243 6.132755 7.575762 6.375313 8.933905 6.532159 8.995620 8.020434 7.396791 8.581570 3.930949 3.446583 3.446415 9.562897 2.181483 2.184181 1.095185 9.459031 9.621280 6.510063 5.914177 10.023511 8.978335 8.407015 8.223790 8.360947 9.253993 4.341226 4.360478 2.515594 2.517323 0.000000 0.995853 2.390121 6.498242 5.393969 5.273820 6.469530 5.359045 7.739237 6.705453 7.819219 4.497835 3.269184 7.700991 8.740279 8.057038 1.969585 9.954709 9.358208 10.242472 5.595262 4.561838 8.024390 8.612495 7.148837 6.697898 8.776224 8.029599 3.481634 3.562682 8.732258 7.457317 10.791826 9.800833 11.262339 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H16N2O2</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="-4.442203"
                                 y3="-2.614758"
                                 z3="0.162631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.610808"
                                 y3="-0.815312"
                                 z3="1.367893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.82018"
                                 y3="-0.181546"
                                 z3="-0.120006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.050184"
                                 y3="-1.259014"
                                 z3="-0.348105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.222917"
                                 y3="0.736504"
                                 z3="-0.317877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.130444"
                                 y3="1.038346"
                                 z3="-0.106619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.310134"
                                 y3="1.782954"
                                 z3="-0.375237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.692245"
                                 y3="2.430709"
                                 z3="0.027363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.76734"
                                 y3="3.152999"
                                 z3="0.11234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.365065"
                                 y3="3.452831"
                                 z3="-0.473276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.284081"
                                 y3="-0.687805"
                                 z3="-0.459732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.468035"
                                 y3="-1.576922"
                                 z3="-0.718611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.218448"
                                 y3="-0.459937"
                                 z3="0.009163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.078709"
                                 y3="0.405642"
                                 z3="0.730368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.737126"
                                 y3="-1.641664"
                                 z3="-0.579595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.512944"
                                 y3="-1.584831"
                                 z3="0.389723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.453801"
                                 y3="0.101349"
                                 z3="0.8332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.109588"
                                 y3="-1.938368"
                                 z3="-0.461224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.97896"
                                 y3="-1.06726"
                                 z3="0.237858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.690352"
                                 y3="1.883446"
                                 z3="-1.413675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.167302"
                                 y3="1.471933"
                                 z3="0.250237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.933214"
                                 y3="2.656917"
                                 z3="1.086885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.633903"
                                 y3="2.541441"
                                 z3="-0.543809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.474574"
                                 y3="3.956484"
                                 z3="-0.166556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.701818"
                                 y3="3.147701"
                                 z3="1.218668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.042961"
                                 y3="4.473458"
                                 z3="-0.192857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.415181"
                                 y3="3.418029"
                                 z3="-1.57968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.124055"
                                 y3="-2.614088"
                                 z3="-0.875692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.995814"
                                 y3="-1.282873"
                                 z3="-1.648632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.683362"
                                 y3="1.289802"
                                 z3="1.23557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.052229"
                                 y3="-2.308058"
                                 z3="-1.108942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.110784"
                                 y3="0.774612"
                                 z3="1.394986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.502155"
                                 y3="-2.852868"
                                 z3="-0.91952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.045506"
                                 y3="-1.300752"
                                 z3="0.323832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.127805"
                                 y3="-2.597986"
                                 z3="0.884705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C15H16N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.17269999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H16N2O2/c18-15(19)10-13-12-8-4-5-9-14(12)17(16-13)11-6-2-1-3-7-11/h1-3,6-7,18H,4-5,8-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,9,10,14,15,7,8,12,13,5,11,6,16,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:35OO1NN2C3C3CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s6;s7;s8s9;s4s5;s11;s3;s13;s13;s1s2s12;s14;s15;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5663424 0.2343678 0.1759512</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= 10731 NPrTT= 55062 LenC2= 9536 LenP2D= 31027.</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= 222 RedAO= T EigKep= 8.63D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 216 216 216 216 216 MxSgAt= 35 MxSgA2= 35.</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">-839.688693874291</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.639042390379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.049651483912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.940537099874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.301494709495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.712052278947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.228484820927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.024330676772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.312278397825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.059344806950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035014130178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.062579963463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003235156513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.062906563129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000326599666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.062917234937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010671808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.062920072460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002837523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.063003018503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082946043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.063003198347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000179844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.063003245220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.063003364591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.063003388132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.063003388850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.063003388952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.063003388981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-840.063003389</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.359552847323e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.685099757478e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.645291999488e+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=312082057.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169504 IEndB=      169504 NGot=   402653184 MDV=    96115800</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    96115800 LenY=    96066075</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=  24753 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 402652608 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=311922932.</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= 24753 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 4.59D+02 1.07D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 1.35D+02 2.40D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 3.89D-01 7.87D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 1.74D-04 1.24D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">71 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 3.35D-08 2.50D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 3.18D-12 1.32D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 1.28D-15 3.14D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 504 with 108 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 181.50 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">252.511 -9.834 180.243 11.093 20.431 111.744</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">424.174 -10.386 335.822 32.925 69.738 210.773</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">PT2575.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-20T21:40:54.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-18.81219 -18.77052 -14.07236 -14.01147 -10.04238 -9.95437 -9.93618 -9.92563 -9.92439 -9.91254 -9.91167 -9.91116 -9.90918 -9.90709 -9.90496 -9.90001 -9.89781 -9.89605 -9.89487 -1.01892 -0.95560 -0.93907 -0.79977 -0.76301 -0.75708 -0.70626 -0.69332 -0.67847 -0.67709 -0.65059 -0.58368 -0.57923 -0.56230 -0.54720 -0.52846 -0.49950 -0.49175 -0.47589 -0.44515 -0.44436 -0.42775 -0.41717 -0.41248 -0.40191 -0.40024 -0.39056 -0.38475 -0.38130 -0.37653 -0.36575 -0.35791 -0.34836 -0.34248 -0.33732 -0.33553 -0.32292 -0.31803 -0.30663 -0.29024 -0.28852 -0.28175 -0.27662 -0.25085 -0.23564 -0.23453 -0.22844 -0.20445 -0.19212</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="154">-0.05462 -0.05141 -0.04052 -0.00325 0.02661 0.03837 0.08130 0.08572 0.08966 0.09841 0.09935 0.10870 0.12073 0.12728 0.13686 0.13775 0.14286 0.14743 0.15109 0.15928 0.16307 0.16830 0.17047 0.17183 0.17877 0.18508 0.18714 0.19371 0.20059 0.20543 0.21650 0.22458 0.22881 0.23799 0.24140 0.25745 0.26194 0.26713 0.27117 0.27670 0.28442 0.29247 0.30229 0.30491 0.31620 0.32679 0.33231 0.34142 0.34454 0.35210 0.35715 0.35776 0.36154 0.37154 0.38101 0.38426 0.38807 0.39184 0.39432 0.40795 0.41036 0.41541 0.42094 0.42433 0.42960 0.43698 0.44667 0.46309 0.47109 0.47431 0.48487 0.49091 0.50544 0.51317 0.52210 0.52312 0.54866 0.56167 0.58168 0.58490 0.59675 0.60893 0.61876 0.62343 0.63284 0.64404 0.65034 0.66271 0.67207 0.68045 0.70876 0.72134 0.73700 0.74831 0.75684 0.79077 0.81943 0.86779 0.87007 0.87795 0.89582 0.91392 0.93049 0.93263 0.94697 0.96836 0.97322 0.98641 1.00462 1.01165 1.01824 1.03635 1.05666 1.09064 1.10709 1.11770 1.12326 1.13361 1.13846 1.14870 1.17478 1.20560 1.20879 1.23750 1.27961 1.29756 1.34474 1.36401 1.41262 1.44738 1.49508 1.51879 1.53736 1.56963 1.69522 22.29052 22.35510 22.44851 22.54375 22.55222 22.56228 22.60395 22.61586 22.63396 22.65102 22.67580 22.67909 22.68846 22.77170 22.79454 31.51640 31.56198 41.44754 41.52880</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O N N 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="35">-0.413719 -0.230185 -0.312238 -0.096551 0.050585 0.265009 -0.507869 -0.482951 -0.420786 -0.422264 0.091115 -0.593819 0.395713 -0.336965 -0.382309 0.196806 -0.232300 -0.207775 -0.249202 0.207507 0.251914 0.214246 0.247469 0.209546 0.212873 0.209706 0.211087 0.278747 0.260018 0.243865 0.281534 0.225974 0.228534 0.229779 0.376907</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.036813 -0.230185 -0.312238 -0.096551 0.050585 0.265009 -0.048448 -0.021235 0.001632 -0.001471 0.091115 -0.055054 0.395713 -0.093100 -0.100775 0.196806 -0.006326 0.020759 -0.019423</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">7.00598965e-02 7.18642607e-01 -3.60867753e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.52510682e+02 -9.83446027e+00 1.80242716e+02 1.10926695e+01 2.04313492e+01 1.11744085e+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">-8.3056 -3.9687 -0.0005 0.0004 0.0005 2.7713 27.4760 37.4174 41.3733</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="99">27.4269 37.3855 41.3290 69.2493 77.0759 109.6464 128.2577 161.4184 191.5685 237.8195 281.6258 287.1854 295.5461 317.0325 355.8328 390.8669 408.9181 444.8164 474.3511 486.0315 504.6868 550.1051 594.9642 612.7414 623.2361 643.4855 651.2575 666.4043 680.9606 695.4008 730.9341 764.8079 808.7010 833.6581 840.2565 854.2007 865.5842 911.3711 911.7264 932.1616 959.3767 970.8424 975.7247 988.0931 991.4203 1024.9206 1034.6296 1051.7645 1073.8642 1079.7069 1084.7832 1106.1068 1137.4350 1150.7992 1171.5748 1175.0840 1186.0845 1194.0844 1243.3128 1245.4572 1249.6428 1270.4625 1320.3333 1324.8750 1330.6761 1337.6812 1343.4081 1345.5207 1375.8391 1386.5524 1423.9377 1438.6547 1452.0253 1457.8408 1464.7354 1469.1856 1474.5965 1492.4179 1498.4345 1574.7337 1597.9804 1613.5183 1671.5330 2957.0885 2958.5822 2983.7783 2984.3432 2985.5493 3022.3800 3034.7180 3045.4144 3053.5772 3068.6517 3130.0351 3140.8842 3161.1422 3181.9295 3186.3249 3512.2135</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">6.7647 8.1934 3.7779 4.8717 3.4948 4.0253 3.2175 3.6107 2.8972 4.0569 3.2815 4.7134 3.4671 2.4011 3.8601 4.9978 2.9276 3.7961 2.7094 2.1100 3.3139 4.1946 3.3110 6.2675 3.8953 1.5794 4.4221 5.0243 4.4045 1.9962 5.1859 1.7312 3.0551 1.4928 1.2999 2.5464 4.1710 1.4740 1.4654 2.5100 3.0782 1.3962 2.5187 5.4746 1.3391 2.2592 3.5352 2.9204 2.3287 1.9148 2.1969 1.9415 1.1872 1.6003 1.0540 1.4804 1.1504 1.8309 1.3008 1.4964 1.5021 1.6580 1.7334 1.4966 1.3484 2.1714 1.4708 1.6395 3.4930 9.2937 1.1553 2.7685 2.7624 1.1236 1.1045 1.1300 1.1026 3.8063 5.3720 6.5105 6.8553 6.1652 8.2774 1.0675 1.0636 1.0648 1.0603 1.0662 1.0950 1.0923 1.0994 1.1043 1.0921 1.0852 1.0905 1.0965 1.0938 1.0965 1.0640</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0030 0.0067 0.0038 0.0138 0.0122 0.0285 0.0312 0.0554 0.0626 0.1352 0.1533 0.2290 0.1784 0.1422 0.2880 0.4499 0.2884 0.4425 0.3592 0.2937 0.4973 0.7479 0.6906 1.3864 0.8915 0.3853 1.1051 1.3146 1.2033 0.5688 1.6324 0.5966 1.1772 0.6112 0.5407 1.0947 1.8412 0.7213 0.7177 1.2850 1.6692 0.7753 1.4128 3.1492 0.7755 1.3982 2.2296 1.9034 1.5822 1.3152 1.5232 1.3995 0.9049 1.2487 0.8524 1.2044 0.9535 1.5381 1.1847 1.3676 1.3821 1.5767 1.7804 1.5477 1.4067 2.2893 1.5640 1.7488 3.8957 10.5272 1.3802 3.3760 3.4315 1.4069 1.3962 1.4371 1.4126 4.9949 7.1066 9.5122 10.3138 9.4568 13.6261 5.4997 5.4855 5.5856 5.5640 5.5994 5.8935 5.9267 6.0074 6.0666 6.0591 6.2642 6.3384 6.4559 6.5247 6.5588 7.7331</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.5655 0.8711 0.4192 2.4859 0.3920 0.3412 3.7570 0.7071 1.7580 0.5266 1.8465 2.3148 0.8577 1.5022 0.7430 1.6146 0.4908 10.5377 3.2720 12.6148 6.3805 45.6776 18.9907 0.2393 24.9479 97.0689 13.3118 21.2985 5.2261 40.8774 11.5403 68.1191 25.1313 1.4256 2.2604 10.4002 3.1025 3.4424 2.7301 2.5415 5.6187 1.2926 2.0801 0.2173 0.4936 5.9239 294.4103 118.4160 3.9382 0.1190 3.4951 6.4072 0.6774 0.2085 0.2964 19.4999 1.0004 2.7320 5.8607 5.9925 4.0743 1.8498 6.5511 0.3529 1.3523 98.1276 1.8910 17.7617 66.5513 5.4944 45.3871 1.7891 3.6733 6.2600 8.1243 10.1683 4.5565 58.0966 133.4859 7.0734 7.6423 75.6605 189.1112 41.6398 28.8533 37.4621 29.9316 15.3983 22.3960 16.3332 64.4058 58.7751 2.0674 0.7298 17.7038 37.0063 9.5401 1.7307 25.7607</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">8 8 7 7 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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                        <array dataType="xsd:double" id="a1.67" size="3">-0.000000588 -0.000001266 0.000004118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.68" size="3">0.000004768 -0.000012425 -0.000001565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.69" size="3">-0.000028229 0.000005321 -0.000004221</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.741076"
                        y3="0.796908"
                        z3="1.318933"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.695772"
                        y3="0.109157"
                        z3="-0.126934"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.189386"
                        y3="1.154087"
                        z3="-0.435342"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.335063"
                        y3="-0.848575"
                        z3="-0.248058"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.022566"
                        y3="-1.115134"
                        z3="-0.01759"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.40816"
                        y3="-1.91072"
                        z3="-0.221627"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.60329"
                        y3="-2.485373"
                        z3="0.222098"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.846201"
                        y3="-3.231641"
                        z3="0.368924"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.440909"
                        y3="-3.557118"
                        z3="-0.19538"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.415639"
                        y3="0.559573"
                        z3="-0.499348"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.611867"
                        y3="1.410176"
                        z3="-0.823091"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.090356"
                        y3="0.4153"
                        z3="-0.023242"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.96331"
                        y3="-0.380426"
                        z3="0.760457"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.592155"
                        y3="1.554806"
                        z3="-0.702849"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.655091"
                        y3="1.48978"
                        z3="0.283998"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.33433"
                        y3="-0.050804"
                        z3="0.835948"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.960672"
                        y3="1.878028"
                        z3="-0.611272"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.842776"
                        y3="1.075202"
                        z3="0.150774"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.788577"
                        y3="-2.096208"
                        z3="-1.248221"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.268486"
                        y3="-1.563747"
                        z3="0.380152"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.848907"
                        y3="-2.625806"
                        z3="1.295306"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.545481"
                        y3="-2.627353"
                        z3="-0.341229"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.542965"
                        y3="-4.063625"
                        z3="0.154739"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.779065"
                        y3="-3.140001"
                        z3="1.471365"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.104646"
                        y3="-4.548644"
                        z3="0.162209"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.493181"
                        y3="-3.608582"
                        z3="-1.301034"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.28214"
                        y3="2.436594"
                        z3="-1.060698"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.137055"
                        y3="1.038139"
                        z3="-1.726263"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.580691"
                        y3="-1.228094"
                        z3="1.333456"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.897528"
                        y3="2.169122"
                        z3="-1.280329"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.001188"
                        y3="-0.669833"
                        z3="1.446372"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.340174"
                        y3="2.75953"
                        z3="-1.139842"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.906208"
                        y3="1.328827"
                        z3="0.215718"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.282705"
                        y3="2.516548"
                        z3="0.703386"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.17269999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H16N2O2/c18-15(19)10-13-12-8-4-5-9-14(12)17(16-13)11-6-2-1-3-7-11/h1-3,6-7,18H,4-5,8-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,9,10,14,15,7,8,12,13,5,11,6,16,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:35OO1NN2C3C3CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s6;s7;s8s9;s4s5;s11;s3;s13;s13;s1s2s12;s14;s15;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
