<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000280107</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.33323"
                        y3="2.3205"
                        z3="-0.0374"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.46437"
                        y3="-0.25328"
                        z3="0.06815"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.95181"
                        y3="0.11222"
                        z3="-0.0858"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.32473"
                        y3="-2.41089"
                        z3="2.14482"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.52035"
                        y3="-1.30999"
                        z3="-0.23953"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.36767"
                        y3="0.37705"
                        z3="-0.03038"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.2671"
                        y3="-0.5544"
                        z3="-0.61071"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.46887"
                        y3="-2.12423"
                        z3="-1.08539"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.01969"
                        y3="1.16029"
                        z3="-0.06187"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.74799"
                        y3="-1.76281"
                        z3="-1.24864"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.86749"
                        y3="1.53769"
                        z3="0.58943"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.4504"
                        y3="0.74046"
                        z3="-0.07333"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.64777"
                        y3="-0.30287"
                        z3="-0.55711"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.24173"
                        y3="1.76358"
                        z3="0.62924"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.13541"
                        y3="0.84769"
                        z3="0.05884"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.41445"
                        y3="-1.92851"
                        z3="1.10088"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.04789"
                        y3="0.22382"
                        z3="1.09321"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.21596"
                        y3="0.95939"
                        z3="-1.22467"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.39582"
                        y3="-0.09899"
                        z3="1.09971"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.57438"
                        y3="0.63646"
                        z3="-1.24237"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.15208"
                        y3="0.11201"
                        z3="-0.07702"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.35833"
                        y3="-0.05955"
                        z3="-1.05703"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.50602"
                        y3="-1.33236"
                        z3="-0.72067"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.03962"
                        y3="-3.01739"
                        z3="-1.53176"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.44208"
                        y3="-2.34499"
                        z3="-1.85713"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.18457"
                        y3="2.27122"
                        z3="1.02907"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.34099"
                        y3="-1.01779"
                        z3="-1.00027"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.62301"
                        y3="2.66447"
                        z3="1.11162"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.20632"
                        y3="1.03593"
                        z3="0.09781"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.44689"
                        y3="0.07912"
                        z3="1.99515"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.75031"
                        y3="1.38759"
                        z3="-2.11557"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.88494"
                        y3="-0.50206"
                        z3="1.98565"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.15932"
                        y3="0.80532"
                        z3="-2.14048"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.04039"
                        y3="-0.67292"
                        z3="-1.90461"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.41956"
                        y3="1.00153"
                        z3="-1.3156"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.31181"
                        y3="-0.41939"
                        z3="-0.64625"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
               </bondArray>
               <formula concise="C18H14N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.2047999999998</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/C18H14N2O2/c1-22-16-10-7-14(8-11-16)18(21)20-15(12-19)9-6-13-4-2-3-5-17(13)20/h2-11,15H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,15,14,13,11,10,17,18,8,19,20,16,7,12,5,21,6,9,4,3,1,2/E:(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,16.3,17.3,18.3,19.1,21.1/rA:36O1ONN1CC3C3C3C3C3C3C3C3C3C3C2C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s5;s1s3;s7s8;s6;s9;s7;s11;s13s14;s4s5;s12;s12;s17;s18;s2s19s20;s2;s5;s8;s10;s11;s13;s14;s15;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26284.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=000280107.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000280107</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 2 3 3 3 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 17 17 18 18 19 19 20 20 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">9 21 22 5 6 9 16 8 16 23 7 11 10 13 10 24 12 25 14 26 17 18 15 27 15 28 29 19 30 20 31 21 32 21 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.2129 1.3699 1.4501 1.4941 1.4415 1.4293 1.1535 1.5094 1.48 1.1338 1.4189 1.4075 1.4617 1.4044 1.3392 1.0869 1.4911 1.0913 1.3932 1.0944 1.4088 1.3999 1.3932 1.09 1.401 1.0907 1.088 1.3861 1.0934 1.3964 1.0927 1.4146 1.0893 1.4024 1.085 1.0935 1.0939 1.0988</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">21 5 5 6 3 3 3 8 8 16 3 3 7 6 6 10 5 5 10 1 1 3 7 7 8 6 6 14 9 9 17 7 7 15 11 11 15 13 13 14 12 12 19 12 12 20 17 17 21 18 18 21 2 2 19 2 2 2 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 3 3 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">22 6 9 9 8 16 23 16 23 23 7 11 11 10 13 13 10 24 24 3 12 12 8 25 25 14 26 26 17 18 18 15 27 27 15 28 28 14 29 29 19 30 30 20 31 31 21 32 32 21 33 33 19 20 20 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">118.211 117.5467 120.227 122.1584 112.9343 108.9817 108.8962 109.0908 108.6895 108.1387 119.0968 121.1469 119.7562 119.7396 119.3394 120.9203 121.532 115.1685 123.2951 120.2636 123.2742 116.4619 120.6042 117.2892 122.1064 119.7719 120.5301 119.693 120.2539 119.1456 120.4275 120.5898 119.4883 119.9217 120.7672 119.4294 119.8034 119.7755 120.2144 120.0101 120.1149 119.8963 119.9887 120.4157 119.9227 119.6614 118.7676 121.7795 119.4515 118.4684 119.9303 121.5964 112.5942 125.6176 121.7878 110.3201 110.3365 101.6031 112.1587 111.0009 110.9449</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.6537</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0951</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">22 22 21 21 21 6 6 6 9 9 9 5 5 9 9 5 5 6 6 3 3 16 16 23 23 3 3 11 11 3 3 7 7 6 6 13 13 6 6 10 10 5 5 24 24 1 1 3 3 6 6 26 26 9 9 18 18 9 9 17 17 7 7 27 27 11 11 28 28 12 12 30 30 12 12 31 31 17 17 32 32 18 18 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">21 21 22 22 22 5 5 5 5 5 5 6 6 6 6 9 9 9 9 8 8 8 8 8 8 7 7 7 7 11 11 11 11 10 10 10 10 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">19 20 34 35 36 8 16 23 8 16 23 7 11 7 11 1 12 1 12 10 24 10 24 10 24 10 13 10 13 14 26 14 26 8 25 8 25 15 27 15 27 7 25 7 25 17 18 17 18 15 28 15 28 19 30 19 30 20 31 20 31 14 29 14 29 13 29 13 29 21 32 21 32 21 33 21 33 2 20 2 20 2 19 2 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">178.6233 -1.5947 62.9931 -61.4918 -179.2207 -34.0163 87.3899 -154.8535 143.0525 -95.5413 22.2153 23.8157 -156.0625 -153.1926 26.9292 -174.5014 5.3076 2.4285 -177.7624 22.7414 -157.9968 -98.6031 80.6587 143.6962 -37.0421 -0.1735 -179.8648 179.7064 0.0152 179.8537 -0.9561 -0.0237 179.1665 -12.1157 167.7081 167.5706 -12.6056 0.0273 179.8718 -179.6602 0.1842 -0.2513 179.9335 -179.4519 0.7329 -104.5189 70.7208 75.6784 -109.0819 -0.0099 -179.9548 -179.207 0.8482 176.5658 -3.3305 1.3876 -178.5087 -176.8752 2.9902 -1.644 178.2213 -0.0609 179.9332 -179.9047 0.0894 0.0523 -179.9418 179.997 0.0028 -0.5654 179.8686 179.3309 -0.2351 1.0629 -179.7262 -178.8028 0.4081 179.7948 0.0033 -0.6288 179.5796 179.9886 -0.2482 0.7915 -179.4453</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">196</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12880 NPrTT= 66934 LenC2= 11110 LenP2D= 35919.</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= 248 RedAO= T EigKep= 6.16D-04 NBF= 248</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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 13 out of a maximum of 196</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="102">0.00419 0.00881 0.01028 0.01133 0.01439 0.01544 0.01678 0.01697 0.01823 0.01840 0.01957 0.01991 0.02043 0.02060 0.02069 0.02082 0.02090 0.02096 0.02100 0.02109 0.02117 0.02123 0.02130 0.02145 0.02147 0.02218 0.02463 0.04948 0.05549 0.05708 0.06428 0.08181 0.09920 0.10096 0.10615 0.14977 0.15763 0.15909 0.15963 0.15993 0.16000 0.16000 0.16001 0.16002 0.16022 0.16033 0.16055 0.16407 0.16614 0.20232 0.20853 0.21849 0.22038 0.22297 0.22662 0.22934 0.23663 0.24109 0.24163 0.24737 0.25279 0.26740 0.28530 0.30027 0.30304 0.31203 0.32212 0.33321 0.33822 0.34324 0.34393 0.34427 0.34448 0.34499 0.34663 0.34731 0.34802 0.34876 0.34978 0.35123 0.35199 0.35572 0.35694 0.38884 0.38943 0.40958 0.41004 0.41275 0.42673 0.43925 0.44364 0.44774 0.45267 0.45452 0.45962 0.46632 0.48465 0.49908 0.53247 0.55805 0.84401 1.23606</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.77189303D-07.</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">0.00213112 0.00000234 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000104 0.00000078 0.00000078</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="186">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="186">2.39338 2.63934 2.77328 2.81316 2.72494 2.69489 2.25507 2.88918 2.82684 2.08581 2.70187 2.67029 2.76893 2.68150 2.57159 2.06670 2.83650 2.07147 2.66562 2.06321 2.69147 2.67911 2.66060 2.07208 2.67599 2.06953 2.06898 2.65297 2.07036 2.66094 2.06908 2.68187 2.06685 2.68317 2.06670 2.09178 2.09143 2.07751 2.05756 2.03201 2.12286 2.10851 1.94411 1.95046 1.87664 1.91081 1.91164 1.86809 2.06777 2.12016 2.09521 2.07829 2.07930 2.12527 2.08186 2.05120 2.14921 2.10928 2.10642 2.06745 2.10992 2.06837 2.10490 2.09231 2.09382 2.09696 2.15790 2.04886 2.07022 2.10835 2.07494 2.09989 2.10558 2.08219 2.09541 2.08558 2.09915 2.09846 2.10673 2.10354 2.07210 2.11698 2.06838 2.09774 2.09370 2.11677 2.07267 2.08239 2.08594 2.11480 2.01234 2.17507 2.09574 1.94115 1.94063 1.83235 1.91620 1.91588 1.91603 3.14855 3.16411 3.12012 -0.01138 1.07651 -1.06480 -3.13570 -0.76903 1.37448 -2.86360 2.16159 -1.97808 0.06702 0.50914 -2.64295 -2.42333 0.70776 -2.74446 0.40594 0.17702 -2.95577 0.54287 -2.64346 -1.62322 1.47364 2.61663 -0.56970 0.02049 3.13520 -3.11076 0.00396 -3.14002 -0.01368 -0.00909 3.11725 -0.26042 2.87881 2.90879 -0.23516 0.00357 -3.14082 3.11753 -0.02686 -0.04416 3.09983 -3.13837 0.00562 -2.39062 0.62956 0.74219 -2.52082 0.00680 -3.13476 -3.11952 0.02211 3.03986 -0.05763 0.02108 -3.07641 -3.06403 0.06354 -0.03755 3.09001 -0.00589 3.13756 3.13854 -0.00120 0.00069 3.14043 -3.14094 -0.00120 0.00769 -3.12360 3.10596 -0.02532 0.02477 -3.12801 -3.10256 0.02785 3.13031 -0.02088 -0.02133 3.11067 3.13588 0.00483 0.00566 -3.12539</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="186">-0.00012 0.00006 0.00007 -0.00004 -0.00011 0.00011 0.00009 0.00004 0.00003 -0.00001 0.00004 0.00001 0.00000 0.00002 0.00005 0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00003 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00011 0.00005 -0.00010 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00002 0.00001 0.00001 0.00015 -0.00017 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00007 0.00008 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00005 -0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00002 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="186">-0.00007 0.00004 0.00007 0.00009 0.00014 -0.00001 -0.00010 -0.00002 -0.00007 0.00003 -0.00003 -0.00002 0.00005 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00001 0.00006 -0.00002 0.00000 -0.00005 -0.00003 -0.00003 0.00001 0.00045 0.00002 -0.00001 0.00006 0.00010 -0.00012 0.00006 0.00004 -0.00010 0.00001 0.00009 -0.00012 0.00003 0.00002 -0.00002 0.00001 0.00012 -0.00009 -0.00002 0.00018 0.00001 -0.00018 -0.00003 -0.00007 0.00010 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00005 -0.00005 -0.00004 0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00002 0.00003 0.00001 -0.00004 0.00000 -0.00002 0.00002 -0.00010 0.00014 -0.00004 0.00001 0.00000 0.00010 0.00004 -0.00008 -0.00008 0.00029 -0.00079 -0.00014 0.00006 0.00018 0.00012 0.00015 0.00050 0.00054 0.00052 0.00090 0.00094 0.00092 -0.00038 -0.00026 -0.00077 -0.00064 -0.00016 -0.00039 0.00024 0.00001 -0.00033 -0.00013 -0.00028 -0.00007 -0.00026 -0.00005 0.00012 0.00018 -0.00001 0.00005 -0.00016 -0.00024 -0.00003 -0.00011 0.00000 -0.00005 -0.00006 -0.00011 -0.00001 -0.00006 0.00005 0.00001 0.00012 0.00017 -0.00009 -0.00004 0.00002 0.00012 0.00025 0.00036 -0.00003 -0.00003 0.00005 0.00004 0.00019 0.00014 0.00008 0.00004 -0.00019 -0.00019 -0.00010 -0.00009 -0.00005 -0.00005 0.00000 -0.00001 0.00007 0.00007 0.00007 0.00007 -0.00002 -0.00005 0.00002 0.00000 0.00005 -0.00002 0.00005 -0.00002 0.00016 -0.00003 0.00019 0.00000 -0.00019 0.00001 -0.00013 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="186">-0.00036 -0.00010 0.00013 -0.00012 -0.00045 0.00078 0.00008 0.00010 0.00004 0.00001 0.00008 0.00018 -0.00004 0.00003 0.00000 -0.00001 -0.00020 0.00001 -0.00009 0.00001 -0.00001 0.00004 -0.00008 0.00000 0.00005 0.00002 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00006 0.00001 -0.00002 -0.00002 -0.00003 -0.00009 0.00041 -0.00044 -0.00002 0.00017 0.00007 -0.00008 -0.00011 0.00008 -0.00014 0.00009 0.00014 -0.00024 -0.00002 0.00015 -0.00013 -0.00005 -0.00001 0.00006 -0.00025 0.00076 -0.00050 0.00015 -0.00002 -0.00013 0.00007 -0.00006 -0.00001 -0.00032 0.00037 0.00002 0.00003 -0.00013 0.00010 0.00011 -0.00006 -0.00005 -0.00011 0.00011 0.00000 -0.00001 -0.00017 0.00018 -0.00002 0.00004 -0.00002 0.00004 0.00001 -0.00004 0.00004 -0.00001 -0.00003 0.00008 -0.00002 -0.00006 -0.00006 -0.00006 -0.00002 0.00000 0.00008 0.00007 -0.00028 0.00068 0.00020 0.00002 -0.00051 -0.00043 -0.00046 0.00103 0.00106 0.00088 0.00077 0.00081 0.00062 -0.00081 -0.00103 -0.00050 -0.00073 0.00013 -0.00100 -0.00009 -0.00122 -0.00057 -0.00055 -0.00070 -0.00068 -0.00051 -0.00048 0.00003 -0.00006 0.00025 0.00016 0.00020 0.00035 -0.00002 0.00013 0.00057 0.00035 0.00067 0.00045 -0.00017 -0.00002 -0.00027 -0.00012 -0.00027 -0.00005 -0.00030 -0.00007 -0.00003 0.00064 0.00110 0.00176 -0.00009 -0.00004 -0.00025 -0.00019 0.00041 0.00032 -0.00029 -0.00038 -0.00014 -0.00018 0.00046 0.00043 0.00005 0.00020 -0.00010 0.00005 0.00008 -0.00006 0.00003 -0.00011 0.00005 0.00001 0.00013 0.00009 -0.00039 -0.00041 -0.00035 -0.00038 -0.00015 0.00003 -0.00011 0.00007 0.00033 0.00014 0.00036 0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="186">-0.00043 -0.00006 0.00021 -0.00003 -0.00032 0.00077 -0.00002 0.00008 -0.00003 0.00004 0.00004 0.00015 0.00000 0.00003 -0.00003 -0.00001 -0.00019 0.00000 -0.00009 0.00002 -0.00003 0.00000 -0.00007 -0.00001 0.00004 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00008 -0.00001 0.00006 -0.00003 -0.00005 -0.00005 -0.00001 0.00037 0.00043 -0.00044 0.00004 0.00027 -0.00005 -0.00002 -0.00007 -0.00002 -0.00013 0.00018 0.00003 -0.00021 0.00000 0.00012 -0.00012 0.00006 -0.00010 0.00005 -0.00007 0.00077 -0.00068 0.00012 -0.00009 -0.00003 0.00008 -0.00005 -0.00003 -0.00032 0.00037 0.00004 0.00002 -0.00008 0.00006 0.00007 -0.00002 -0.00005 -0.00008 0.00010 -0.00001 -0.00002 -0.00018 0.00021 -0.00002 0.00002 0.00000 0.00007 0.00001 -0.00008 0.00005 -0.00003 -0.00002 -0.00002 0.00012 -0.00010 -0.00005 -0.00005 0.00008 0.00004 0.00000 -0.00001 0.00001 -0.00011 0.00006 0.00008 -0.00033 -0.00030 -0.00031 0.00153 0.00161 0.00140 0.00167 0.00174 0.00154 -0.00120 -0.00129 -0.00127 -0.00136 -0.00004 -0.00140 0.00015 -0.00121 -0.00091 -0.00067 -0.00098 -0.00075 -0.00077 -0.00054 0.00015 0.00011 0.00024 0.00020 0.00004 0.00012 -0.00006 0.00002 0.00057 0.00030 0.00061 0.00034 -0.00018 -0.00008 -0.00022 -0.00012 -0.00015 0.00013 -0.00039 -0.00012 -0.00001 0.00076 0.00135 0.00211 -0.00012 -0.00007 -0.00020 -0.00015 0.00059 0.00045 -0.00020 -0.00034 -0.00033 -0.00037 0.00036 0.00033 0.00001 0.00014 -0.00010 0.00004 0.00015 0.00001 0.00010 -0.00004 0.00003 -0.00004 0.00015 0.00009 -0.00034 -0.00043 -0.00031 -0.00040 0.00001 0.00000 0.00008 0.00007 0.00014 0.00015 0.00023 0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="186">2.39295 2.63928 2.77349 2.81313 2.72462 2.69566 2.25505 2.88926 2.82681 2.08585 2.70191 2.67044 2.76893 2.68153 2.57156 2.06669 2.83631 2.07147 2.66553 2.06322 2.69144 2.67911 2.66054 2.07207 2.67603 2.06954 2.06896 2.65296 2.07036 2.66096 2.06908 2.68195 2.06684 2.68324 2.06667 2.09173 2.09138 2.07750 2.05793 2.03244 2.12242 2.10855 1.94439 1.95040 1.87662 1.91074 1.91162 1.86795 2.06796 2.12018 2.09500 2.07828 2.07942 2.12515 2.08192 2.05110 2.14925 2.10921 2.10719 2.06677 2.11004 2.06828 2.10486 2.09239 2.09377 2.09692 2.15757 2.04923 2.07025 2.10837 2.07486 2.09995 2.10565 2.08218 2.09535 2.08549 2.09924 2.09845 2.10670 2.10336 2.07231 2.11697 2.06839 2.09774 2.09376 2.11678 2.07259 2.08244 2.08591 2.11479 2.01232 2.17518 2.09564 1.94110 1.94058 1.83242 1.91624 1.91587 1.91602 3.14856 3.16401 3.12018 -0.01131 1.07618 -1.06510 -3.13601 -0.76750 1.37609 -2.86219 2.16326 -1.97634 0.06856 0.50795 -2.64424 -2.42460 0.70639 -2.74449 0.40454 0.17717 -2.95698 0.54196 -2.64414 -1.62420 1.47289 2.61586 -0.57024 0.02064 3.13531 -3.11051 0.00416 -3.13998 -0.01356 -0.00915 3.11727 -0.25985 2.87912 2.90940 -0.23482 0.00339 -3.14090 3.11731 -0.02698 -0.04431 3.09996 -3.13877 0.00551 -2.39063 0.63031 0.74353 -2.51871 0.00668 -3.13483 -3.11972 0.02196 3.04045 -0.05717 0.02087 -3.07675 -3.06436 0.06317 -0.03719 3.09034 -0.00589 3.13770 3.13844 -0.00116 0.00084 3.14044 -3.14084 -0.00124 0.00772 -3.12364 3.10611 -0.02524 0.02443 -3.12844 -3.10287 0.02745 3.13032 -0.02088 -0.02125 3.11073 3.13602 0.00498 0.00589 -3.12515</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">0.000165 0.000031 0.009924 0.002131</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">-5.610772e-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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 2 3 3 3 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 17 17 18 18 19 19 20 20 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">9 21 22 5 6 9 16 8 16 23 7 11 10 13 10 24 12 25 14 26 17 18 15 27 15 28 29 19 30 20 31 21 32 21 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.2665 1.3967 1.4676 1.4887 1.442 1.4261 1.1933 1.5289 1.4959 1.1038 1.4298 1.4131 1.4653 1.419 1.3608 1.0936 1.501 1.0962 1.4106 1.0918 1.4243 1.4177 1.4079 1.0965 1.4161 1.0951 1.0949 1.4039 1.0956 1.4081 1.0949 1.4192 1.0937 1.4199 1.0937 1.1069 1.1067 1.0994</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">21 5 5 6 3 3 3 8 8 16 3 3 7 6 6 10 5 5 10 1 1 3 7 7 8 6 6 14 9 9 17 7 7 15 11 11 15 13 13 14 12 12 19 12 12 20 17 17 21 18 18 21 2 2 19 2 2 2 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 3 3 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">22 6 9 9 8 16 23 16 23 23 7 11 11 10 13 13 10 24 24 3 12 12 8 25 25 14 26 26 17 18 18 15 27 27 15 28 28 14 29 29 19 30 30 20 31 31 21 32 32 21 33 33 19 20 20 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">117.8897 116.4256 121.6312 120.8087 111.3894 111.7529 107.5235 109.4811 109.5287 107.0334 118.4748 121.476 120.0465 119.077 119.1352 121.7693 119.2816 117.5249 123.1406 120.8528 120.689 118.4562 120.8895 118.5086 120.6017 119.8805 119.967 120.1467 123.6383 117.3912 118.6146 120.7996 118.8853 120.3149 120.6411 119.3009 120.058 119.4948 120.2722 120.2329 120.7065 120.5239 118.7226 121.2943 118.5092 120.1916 119.9601 121.2819 118.7555 119.3122 119.5153 121.1693 115.2985 124.6221 120.077 111.2199 111.1899 104.9857 109.7903 109.7717 109.7806</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">5</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.3985</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">22 22 21 21 21 6 6 6 9 9 9 5 5 9 9 5 5 6 6 3 3 16 16 23 23 3 3 11 11 3 3 7 7 6 6 13 13 6 6 10 10 5 5 24 24 1 1 3 3 6 6 26 26 9 9 18 18 9 9 17 17 7 7 27 27 11 11 28 28 12 12 30 30 12 12 31 31 17 17 32 32 18 18 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">21 21 22 22 22 5 5 5 5 5 5 6 6 6 6 9 9 9 9 8 8 8 8 8 8 7 7 7 7 11 11 11 11 10 10 10 10 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">19 20 34 35 36 8 16 23 8 16 23 7 11 7 11 1 12 1 12 10 24 10 24 10 24 10 13 10 13 14 26 14 26 8 25 8 25 15 27 15 27 7 25 7 25 17 18 17 18 15 28 15 28 19 30 19 30 20 31 20 31 14 29 14 29 13 29 13 29 21 32 21 32 21 33 21 33 2 20 2 20 2 19 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">178.7697 -0.6523 61.6795 -61.0086 -179.6621 -44.0621 78.7519 -164.0721 123.8502 -113.3358 3.8402 29.1718 -151.43 -138.8468 40.5515 -157.2458 23.2585 10.1427 -169.3531 31.104 -151.4594 -93.0034 84.4333 149.922 -32.6413 1.174 179.6338 -178.2331 0.2267 -179.9098 -0.7837 -0.5208 178.6053 -14.9212 164.9439 166.6612 -13.4738 0.2046 -179.9557 178.6213 -1.5389 -2.5305 177.6073 -179.8155 0.3222 -136.9725 36.0709 42.5241 -144.4325 0.3894 -179.6085 -178.7351 1.267 174.1713 -3.3018 1.2077 -176.2654 -175.5557 3.6405 -2.1516 177.0446 -0.3376 179.7687 179.825 -0.0688 0.0395 179.9333 -179.9626 -0.0688 0.4406 -178.9689 177.9585 -1.451 1.4193 -179.2216 -177.7636 1.5955 179.3535 -1.1962 -1.2222 178.2281 179.6727 0.2766 0.3245</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.33323"
                                 y3="2.320495"
                                 z3="-0.037395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.464373"
                                 y3="-0.253278"
                                 z3="0.068146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.951808"
                                 y3="0.112215"
                                 z3="-0.085799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.324733"
                                 y3="-2.410885"
                                 z3="2.144824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.520346"
                                 y3="-1.309994"
                                 z3="-0.239531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.367665"
                                 y3="0.377051"
                                 z3="-0.030383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.2671"
                                 y3="-0.554403"
                                 z3="-0.610706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.468872"
                                 y3="-2.124229"
                                 z3="-1.085385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.019685"
                                 y3="1.160285"
                                 z3="-0.061866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.747989"
                                 y3="-1.762814"
                                 z3="-1.248642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.867494"
                                 y3="1.537689"
                                 z3="0.589428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.450402"
                                 y3="0.740462"
                                 z3="-0.073325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.647767"
                                 y3="-0.302865"
                                 z3="-0.557109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.241726"
                                 y3="1.763578"
                                 z3="0.629237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.135412"
                                 y3="0.847685"
                                 z3="0.058838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.414445"
                                 y3="-1.928506"
                                 z3="1.100875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.047891"
                                 y3="0.223816"
                                 z3="1.093208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.215963"
                                 y3="0.959394"
                                 z3="-1.224668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.395823"
                                 y3="-0.098989"
                                 z3="1.099707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.574383"
                                 y3="0.636464"
                                 z3="-1.242366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.152077"
                                 y3="0.112005"
                                 z3="-0.07702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.358329"
                                 y3="-0.059552"
                                 z3="-1.057026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.506017"
                                 y3="-1.33236"
                                 z3="-0.720666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.039617"
                                 y3="-3.01739"
                                 z3="-1.531759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.442083"
                                 y3="-2.344994"
                                 z3="-1.857132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.184566"
                                 y3="2.271216"
                                 z3="1.029068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.340994"
                                 y3="-1.017794"
                                 z3="-1.000274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.62301"
                                 y3="2.664471"
                                 z3="1.111622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.206315"
                                 y3="1.03593"
                                 z3="0.097813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.446893"
                                 y3="0.079118"
                                 z3="1.995147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.750308"
                                 y3="1.387588"
                                 z3="-2.115572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.88494"
                                 y3="-0.502062"
                                 z3="1.985654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.159325"
                                 y3="0.805324"
                                 z3="-2.140479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.040394"
                                 y3="-0.672921"
                                 z3="-1.904609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.419561"
                                 y3="1.001533"
                                 z3="-1.315603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.311809"
                                 y3="-0.419387"
                                 z3="-0.64625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                        </bondArray>
                        <formula concise="C18H14N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.2047999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H14N2O2/c1-22-16-10-7-14(8-11-16)18(21)20-15(12-19)9-6-13-4-2-3-5-17(13)20/h2-11,15H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,15,14,13,11,10,17,18,8,19,20,16,7,12,5,21,6,9,4,3,1,2/E:(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,16.3,17.3,18.3,19.1,21.1/rA:36O1ONN1CC3C3C3C3C3C3C3C3C3C3C2C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s5;s1s3;s7s8;s6;s9;s7;s11;s13s14;s4s5;s12;s12;s17;s18;s2s19s20;s2;s5;s8;s10;s11;s13;s14;s15;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 6.344103 0.000000 2.293792 6.428426 0.000000 5.210385 6.517792 3.425629 0.000000 3.640923 6.085078 1.494146 2.633510 0.000000 2.813530 7.857980 1.441478 4.083832 2.510468 0.000000 4.147447 8.762998 2.465864 4.438130 2.872864 1.418931 0.000000 4.705692 7.273306 2.503639 3.438819 1.509354 2.859591 2.433783 0.000000 1.212945 5.626694 1.429273 4.212049 2.534852 2.512745 3.747577 3.748523 0.000000 4.896079 8.453137 2.845031 4.219926 2.487116 2.491550 1.461744 1.339184 4.196780 0.000000 2.725470 8.538109 2.481484 4.947335 3.782271 1.407507 2.444761 4.262720 2.983692 3.779696 0.000000 2.383094 4.137571 2.483035 4.242909 2.848832 3.835563 4.921410 4.213417 1.491085 5.027350 4.440612 0.000000 5.076155 10.131573 3.748938 5.516594 4.260372 2.436922 1.404416 3.701596 4.916420 2.493757 2.805630 6.205662 0.000000 4.003860 9.929294 3.749912 5.921653 4.904108 2.422738 2.803639 5.073824 4.359038 4.265339 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc: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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                            delimiter="|"
                            dictRef="cc:occupation"
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                             rows="248">1.13244 0.85922 0.97148 0.84889 1.30808 1.09253 1.01288 0.39310 0.21374 0.36249 1.13228 0.85938 0.94418 0.89066 1.00882 1.28401 1.15918 0.18231 0.45812 0.33407 1.15923 0.83095 0.81730 0.76661 0.95868 0.93245 1.17388 0.10530 0.08980 0.46065 1.16036 0.82963 0.94808 0.73141 0.83389 0.86629 1.04545 0.20128 0.19392 0.16404 1.17430 0.81405 0.73078 0.66067 0.96344 0.79256 0.86798 0.11922 -0.01124 0.05450 1.17434 0.81386 0.75924 0.34949 0.80461 0.93413 0.84675 -0.04847 -0.01469 0.11436 1.17428 0.81391 0.75314 0.41847 0.93045 0.88636 0.82065 -0.17285 -0.05616 0.09161 1.17434 0.81407 0.74763 0.51407 0.91133 0.88579 0.82392 0.00030 0.17022 0.18798 1.17446 0.81385 0.79067 0.25504 0.91477 0.85756 0.74911 0.10666 0.07802 0.18397 1.17437 0.81399 0.75660 0.51147 0.93520 0.87314 0.81735 0.10676 0.13043 0.18634 1.17433 0.81401 0.75425 0.53437 0.94512 0.89778 0.79288 0.04107 0.14346 0.20967 1.17423 0.81385 0.74745 0.43766 0.89519 0.84041 0.91477 -0.06072 0.17356 -0.17868 1.17435 0.81401 0.75321 0.54136 0.92322 0.89930 0.80877 0.08251 0.17355 0.22804 1.17438 0.81408 0.75532 0.53638 0.92438 0.89802 0.79839 -0.00182 0.14825 0.20393 1.17436 0.81412 0.75302 0.52754 0.94532 0.88064 0.80289 0.15084 0.03573 0.17267 1.17461 0.81366 0.78467 0.29768 0.79233 0.82565 0.92500 0.22197 0.20433 0.11159 1.17436 0.81395 0.75381 0.53539 0.92950 0.77719 0.92240 0.06293 0.19856 0.14285 1.17436 0.81397 0.75044 0.56543 0.91486 0.78448 0.92433 0.07447 0.21593 0.16502 1.17432 0.81406 0.75077 0.54125 0.92288 0.80478 0.91256 0.07642 0.23086 0.14644 1.17427 0.81411 0.74559 0.51469 0.92306 0.82459 0.91305 0.07816 0.24877 0.13297 1.17444 0.81400 0.77972 0.29895 0.77776 0.81549 0.95400 -0.03835 0.16328 -0.07248 1.17432 0.81428 0.75175 0.68309 0.85731 0.97293 0.82177 0.16131 0.18609 0.11705 0.49315 0.22470 0.51652 0.23666 0.51574 0.24104 0.50746 0.20340 0.51855 0.24408 0.51766 0.24736 0.51918 0.24648 0.51451 0.22318 0.51551 0.23165 0.51204 0.21989 0.51827 0.22935 0.51693 0.25926 0.51637 0.25631 0.51325 0.23783</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.8672 -1.0222 -4.5456</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0193</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.6910 -135.5364 -127.0832</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.2765 8.3573 11.9452</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">25.0792 -16.7662 -8.3130 -1.2765 8.3573 11.9452</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-59.4718 -9.2661 3.3351 19.3416 11.4518 -63.0769 -26.1649 20.0481 -17.5802 27.5611</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6630.7709 -1442.4349 -820.3836 -11.4689 237.7471 9.5400 121.5933 -101.5744 60.1435 -1549.1788 -1431.6946 -387.7330 70.5143 -24.8681 -13.5207</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="0.324924"
                                 y3="2.057502"
                                 z3="-0.92459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.602734"
                                 y3="-0.169211"
                                 z3="0.112893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.980537"
                                 y3="-0.039192"
                                 z3="-0.109535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.755644"
                                 y3="-2.496231"
                                 z3="2.419683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.684582"
                                 y3="-1.497754"
                                 z3="-0.076123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.368827"
                                 y3="0.336468"
                                 z3="-0.005469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.358922"
                                 y3="-0.569124"
                                 z3="-0.499275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.657091"
                                 y3="-2.284326"
                                 z3="-0.955345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.008198"
                                 y3="0.916089"
                                 z3="-0.48838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.929309"
                                 y3="-1.828019"
                                 z3="-1.113753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.758471"
                                 y3="1.572784"
                                 z3="0.557052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.455041"
                                 y3="0.542121"
                                 z3="-0.347546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.728915"
                                 y3="-0.210142"
                                 z3="-0.411069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.126368"
                                 y3="1.906917"
                                 z3="0.640476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.117215"
                                 y3="1.017853"
                                 z3="0.157721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.722457"
                                 y3="-2.039335"
                                 z3="1.317782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.985946"
                                 y3="-0.145562"
                                 z3="0.781067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.353537"
                                 y3="1.0306"
                                 z3="-1.329399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.368027"
                                 y3="-0.357959"
                                 z3="0.906194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.740209"
                                 y3="0.808167"
                                 z3="-1.227232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.250734"
                                 y3="0.106578"
                                 z3="-0.103319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.568825"
                                 y3="0.309954"
                                 z3="-0.882492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.344945"
                                 y3="-1.636595"
                                 z3="-0.449077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.298243"
                                 y3="-3.219393"
                                 z3="-1.394601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.655695"
                                 y3="-2.395123"
                                 z3="-1.707351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.000261"
                                 y3="2.27314"
                                 z3="0.912934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.484737"
                                 y3="-0.907392"
                                 z3="-0.791698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.418026"
                                 y3="2.864777"
                                 z3="1.084082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.176992"
                                 y3="1.284453"
                                 z3="0.224843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.326264"
                                 y3="-0.482552"
                                 z3="1.588264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.947991"
                                 y3="1.601502"
                                 z3="-2.171085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.787373"
                                 y3="-0.870123"
                                 z3="1.776876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.405649"
                                 y3="1.187133"
                                 z3="-2.008031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.381287"
                                 y3="-0.144784"
                                 z3="-1.874117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.543809"
                                 y3="1.413293"
                                 z3="-0.965444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.549649"
                                 y3="-0.012617"
                                 z3="-0.504935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                        </bondArray>
                        <formula concise="C18H14N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.2047999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H14N2O2/c1-22-16-10-7-14(8-11-16)18(21)20-15(12-19)9-6-13-4-2-3-5-17(13)20/h2-11,15H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,15,14,13,11,10,17,18,8,19,20,16,7,12,5,21,6,9,4,3,1,2/E:(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,16.3,17.3,18.3,19.1,21.1/rA:36O1ONN1CC3C3C3C3C3C3C3C3C3C3C2C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s5;s1s3;s7s8;s6;s9;s7;s11;s13s14;s4s5;s12;s12;s17;s18;s2s19s20;s2;s5;s8;s10;s11;s13;s14;s15;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 6.416522 0.000000 2.343132 6.588311 0.000000 5.666231 7.152991 3.533351 0.000000 3.672751 6.428926 1.488661 2.689062 0.000000 2.825646 7.988460 1.441977 4.062992 2.491193 0.000000 4.035492 8.991437 2.467678 4.360174 2.862430 1.429766 0.000000 4.541705 7.636746 2.492738 3.499760 1.528888 2.877046 2.458891 0.000000 1.266521 5.730465 1.426072 4.547991 2.544905 2.493874 3.680146 3.637842 0.000000 4.681440 8.777930 2.829500 4.201963 2.494905 2.495484 1.465253 1.360827 4.068190 0.000000 2.890046 8.552284 2.490753 4.902815 3.759007 1.413057 2.462547 4.286919 3.029626 3.792919 0.000000 2.407829 4.233361 2.515277 4.666505 2.968627 3.844642 4.942886 4.247774 1.501014 5.042536 4.431055 0.000000 4.980065 10.345007 3.764370 5.387601 4.257553 2.456280 1.418989 3.746275 4.869765 2.519895 2.828203 6.229867 0.000000 4.113767 9.962132 3.774401 5.823665 4.893995 2.443871 2.831746 5.119618 4.398942 4.296512 1.410584 5.830179 2.439415 0.000000 5.021784 10.785566 4.277952 6.040577 5.102078 2.836293 2.457994 4.910780 5.166978 3.808223 2.455827 6.608795 1.407931 1.416073 0.000000 4.687253 6.705009 2.470711 1.193333 1.495899 3.178989 3.523374 2.469952 3.539860 3.290473 4.215622 3.765465 4.731446 5.255308 5.477777 0.000000 3.619790 3.678066 3.099114 3.965731 3.113666 4.451408 5.512376 4.567401 2.578776 5.529985 5.050979 1.424266 6.820170 6.449249 7.224749 3.348116 0.000000 2.896990 3.751937 3.707906 6.013415 4.146497 4.953314 5.990025 5.216683 2.494201 6.010546 5.475881 1.417724 7.248716 6.829165 7.617336 5.088595 2.443879 0.000000 4.777459 2.378837 4.476977 4.885439 4.322929 5.850200 6.875447 5.694560 3.854411 6.774784 6.433012 2.457950 8.204724 7.833660 8.628580 4.441676 1.403893 2.820489 0.000000 4.263536 2.494033 4.924704 6.665713 5.120654 6.247841 7.268047 6.226418 3.805976 7.172505 6.782414 2.463051 8.569080 8.159572 8.967498 5.873733 2.832014 1.408110 2.459649 0.000000 5.041551 1.396679 5.233305 6.180937 5.189602 6.624274 7.649850 6.429989 4.336207 7.504443 7.191300 2.839936 8.990501 8.600598 9.415786 5.599740 2.444377 2.440583 1.419184 1.419874 0.000000 7.111925 1.467557 7.596857 8.510399 7.518641 8.980617 9.973955 8.625618 6.600345 9.738530 9.521842 5.146926 11.319526 10.920480 11.753582 7.970141 4.896703 4.299734 3.727012 2.892772 2.453980 0.000000 3.784335 5.487565 2.103304 3.190620 1.103765 3.384423 3.854950 2.164257 2.575100 3.346517 4.576417 2.447330 5.270699 5.808291 6.103236 2.103172 2.535610 3.453019 3.551154 4.255609 4.291083 6.535563 0.000000 5.386453 7.694130 3.444707 3.919967 2.253664 3.964843 3.474468 1.093649 4.430602 2.162215 5.376446 4.777644 4.668236 6.198296 5.911726 3.013484 4.996786 5.603765 5.937637 6.452538 6.597018 8.637668 2.469682 0.000000 5.615392 9.694662 3.906392 5.045090 3.506236 3.466125 2.209478 2.138273 5.086662 1.096176 4.655837 6.049471 2.757951 4.923553 4.154870 4.228700 6.563601 6.927430 7.766165 8.074093 8.446481 10.608424 4.261894 2.516905 0.000000 2.495946 8.025626 2.726199 5.154248 4.114474 2.174857 3.452356 4.937482 2.799853 4.667986 1.091803 4.065015 3.919850 2.174554 3.444052 4.515986 4.664478 5.052476 5.978398 6.299163 6.693407 8.972563 4.758266 5.998789 5.603485 0.000000 5.952472 11.148776 4.637557 5.933102 4.888974 3.445902 2.172332 4.071069 5.795638 2.735230 3.924656 7.103442 1.096496 3.437531 2.177851 5.330152 7.672358 8.092186 9.030844 9.393214 9.812308 12.115219 5.885093 4.820329 2.529261 5.016286 0.000000 4.630328 10.514938 4.655544 6.628521 5.858017 3.432009 3.926882 6.188319 5.085419 5.391576 2.168210 6.475895 3.433258 1.095147 2.181316 6.145093 7.082713 7.419108 8.428541 8.725172 9.174148 11.450128 6.730440 7.272829 6.003316 2.494978 4.345766 0.000000 6.013776 11.869609 5.372801 6.964331 6.164238 3.931138 3.449872 5.878651 6.237063 4.693268 3.446707 7.689384 2.176035 2.182950 1.094856 6.480281 8.305895 8.674678 9.709230 10.034254 10.499169 12.830888 7.177907 6.834429 4.861028 4.346960 2.513315 2.515885 0.000000 3.936081 4.534655 2.898348 3.013387 2.800772 4.106638 5.129939 4.314712 2.829478 5.217382 4.687522 2.194060 6.382533 6.028188 6.768758 2.587274 1.095587 3.443498 2.156279 3.926844 3.429439 5.849543 2.538811 4.824502 6.272075 4.372148 7.227340 6.667509 7.828159 0.000000 2.632077 4.659305 3.939307 6.721325 4.574352 4.992506 5.972427 5.438225 2.657834 6.055380 5.440068 2.165775 7.138682 6.700447 7.461978 5.706065 3.430579 1.094912 3.914797 2.175381 3.437015 4.967965 4.002542 5.863615 6.898504 5.054796 7.965093 7.260727 8.476812 4.343102 0.000000 5.725373 2.560401 5.194416 4.867898 4.881179 6.521611 7.506063 6.253574 4.754377 7.374762 7.092519 3.456497 8.817586 8.463489 9.245420 4.681494 2.182146 3.913767 1.093732 3.441445 2.168821 4.025084 4.170450 6.437455 8.358512 6.642530 9.621382 9.042014 10.312108 2.498568 5.007859 0.000000 4.930488 2.787651 5.841161 7.733742 6.070530 7.115293 8.102428 7.065124 4.660512 7.980757 7.619251 3.446641 9.377788 8.962588 9.767501 6.911482 3.925570 2.167074 3.457842 1.093651 2.195341 2.591450 5.185855 7.233820 8.826564 7.123701 10.182644 9.499100 10.816075 5.020338 2.497673 4.352021 0.000000 7.122145 2.134233 7.571087 8.654584 7.415512 8.960354 9.845909 8.368829 6.607722 9.492031 9.612274 5.202899 11.206310 10.997431 11.734379 8.015031 5.135078 4.230960 4.105522 2.881297 2.781756 1.106923 6.379159 8.286033 10.287510 9.157749 11.939671 11.594550 12.812445 6.136403 4.774078 4.536988 2.386438 0.000000 6.898998 2.133718 7.710907 8.945697 7.843133 9.028631 10.109964 8.995958 6.571835 10.013395 9.427399 5.199644 11.402508 10.801635 11.721662 8.362558 5.123910 4.223423 4.089738 2.880085 2.776501 1.106736 6.927798 9.118319 10.912578 8.790266 12.251600 11.245853 12.777018 6.110519 4.755054 4.509130 2.389533 1.810997 0.000000 8.152939 2.048588 8.539387 9.148750 8.378071 9.937177 10.922759 9.493555 7.598438 10.652461 10.483256 6.121826 12.280512 11.888059 12.725975 8.709628 5.711941 5.363546 4.426795 3.963235 3.325409 1.099372 7.385675 9.453048 11.518762 9.921483 13.068209 12.410868 13.807087 6.582769 6.063003 4.482935 3.685572 1.804771 1.804717 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6721941 0.1469799 0.1342194</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 237 237 237 237 237 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12880 NPrTT= 66934 LenC2= 11026 LenP2D= 35573.</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= 248 RedAO= T EigKep= 6.22D-04 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 237 237 237 237 237 MxSgAt= 36 MxSgA2= 36.</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">-952.612573822976</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.450438189120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.162135633856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.825783394556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.375345205436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.909609630489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083826235933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.958022101541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048412471052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.960812181556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002790080016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.961551398926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000739217370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.961626312465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074913539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.961644932214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018619749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.961627967031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016965183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.961627820790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000146241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.961628311187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000490397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.961628457601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000146414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.961628524243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.961628528683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.961628528871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.961628528903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.961628528940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</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">-952.961628529</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.492616216436e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.513261852942e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.964159564492e+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=484604236.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206110 IEndB=      206110 NGot=   939524096 MDV=   462638861</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   462638861 LenY=   462576916</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=  30876 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">-7.34616556e-01 -4.02147535e-01 -1.78837467e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012289613 0.072524806 -0.001285755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011769457 -0.004280019 0.004847673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001710427 -0.005597376 -0.006342723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006151788 -0.037902525 0.081715155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011608897 0.006780215 -0.002229089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010658600 0.001472636 0.003958762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003647428 -0.006652990 -0.002787201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015924442 -0.008254672 -0.005910031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003352796 -0.062411247 -0.002060022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016410581 0.008267196 -0.001065208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010841874 0.007367800 0.006119859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006669291 0.000460166 -0.000640668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003814081 -0.003827563 -0.003312846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007435140 0.007081821 0.003668931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011093286 0.003300085 0.000642851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001608727 0.031506745 -0.074412413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008456893 -0.001985117 0.007383316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005020755 0.004355704 -0.006586034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002111639 0.000870942 -0.000260064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005087289 0.000622970 -0.003618154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003025698 -0.004283367 0.011981404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007197205 -0.005356956 0.011102698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014375861 0.002513214 0.009321576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000325738 -0.004842722 -0.002725359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000462971 -0.003667018 -0.001372989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002973265 -0.003425887 -0.001490146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001861805 -0.003522767 -0.001967658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000738479 0.002499963 0.001660318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004820566 0.000694363 0.000060437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000456614 -0.000582444 0.001222799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001284032 0.000896883 -0.001204378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002270791 -0.000761023 0.001198027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003471786 0.000673440 -0.004660172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000142331 -0.002617227 -0.008813997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002177545 0.006737247 -0.005276683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004347624 0.001344722 -0.006862214</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.081715155</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015877114</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-952.979630182767</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.979668977942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038795175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.979668123708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000854233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.979669257062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001133354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.979669300459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.979669317497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.979669318768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.979669318832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.979669318834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.979669318842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-952.979669319</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.482350999904e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.468517073819e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.942400973288e+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=484604236.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206110 IEndB=      206110 NGot=   939524096 MDV=   462638861</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   462638861 LenY=   462576916</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=  30876 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                     <array dataType="xsd:string" dictRef="x:label" size="248">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="248">-18.809867 -18.747332 -14.060398 -14.025745 -10.016405 -10.003017 -9.984304 -9.963873 -9.959247 -9.956473 -9.930330 -9.929655 -9.928347 -9.928148 -9.926892 -9.925469 -9.923677 -9.919338 -9.915671 -9.913427 -9.911884 -9.911719 -0.986072 -0.963203 -0.890710 -0.844300 -0.796338 -0.785635 -0.756100 -0.715751 -0.707769 -0.697654 -0.682242 -0.657825 -0.645543 -0.598383 -0.575141 -0.569233 -0.558355 -0.530410 -0.518765 -0.500930 -0.488221 -0.478869 -0.467290 -0.453538 -0.443260 -0.427119 -0.419829 -0.412877 -0.412501 -0.395461 -0.392965 -0.389037 -0.385023 -0.377804 -0.367718 -0.359834 -0.353619 -0.348718 -0.341644 -0.328049 -0.324013 -0.316348 -0.313535 -0.306606 -0.301260 -0.294068 -0.291418 -0.278124 -0.263864 -0.246159 -0.225314 -0.218089 -0.204717 -0.202427 -0.090290 -0.073187 -0.055348 -0.042096 -0.027459 -0.021327 -0.004696 0.006574 0.030074 0.062712 0.078776 0.082786 0.087463 0.091573 0.094687 0.100616 0.113925 0.124636 0.127351 0.133134 0.136834 0.142333 0.145966 0.154776 0.156283 0.156898 0.164069 0.165847 0.173824 0.179545 0.196329 0.197983 0.201011 0.209971 0.218798 0.219047 0.224450 0.241080 0.242301 0.249964 0.255894 0.264149 0.271419 0.278497 0.282723 0.284325 0.287995 0.293517 0.301317 0.305277 0.314718 0.328407 0.335938 0.336565 0.340108 0.346223 0.348519 0.354561 0.359836 0.362959 0.367636 0.373106 0.377766 0.380562 0.381847 0.386516 0.397217 0.400899 0.406752 0.408490 0.415510 0.424735 0.424904 0.432344 0.441771 0.450863 0.454989 0.463300 0.465321 0.481347 0.482904 0.500397 0.503713 0.504960 0.515782 0.536889 0.538898 0.546134 0.564737 0.578866 0.589855 0.599661 0.608489 0.616130 0.624141 0.629186 0.647062 0.654005 0.668068 0.688404 0.708358 0.716072 0.725398 0.734334 0.739335 0.754286 0.765704 0.780043 0.788512 0.804178 0.823234 0.848147 0.870648 0.892994 0.901079 0.911164 0.921648 0.928081 0.948431 0.961737 0.966124 0.981274 0.990306 1.002892 1.002985 1.033038 1.037694 1.043870 1.062738 1.068487 1.075227 1.109154 1.120115 1.138298 1.160944 1.174573 1.195885 1.207424 1.224011 1.267784 1.290846 1.309738 1.339632 1.374987 1.411433 1.458044 1.472895 1.541973 1.687793 1.773688 22.261357 22.323435 22.455686 22.491122 22.499519 22.507415 22.553780 22.555607 22.571054 22.579298 22.597532 22.640381 22.671486 22.681441 22.711562 22.718224 22.770625 22.774823 31.479010 31.544237 41.540675 41.557936</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="248">29.116345 29.116938 22.045454 22.047689 15.956612 15.958387 15.957042 15.958247 15.954994 15.948694 15.954861 15.953380 15.954146 15.954293 15.954003 15.954404 15.954349 15.954246 15.954590 15.955612 15.954109 15.955813 2.544053 2.405565 2.004771 2.241566 1.546444 1.557254 1.648117 1.639975 1.676908 1.614865 1.669243 1.682981 1.687469 1.614212 1.511658 1.502690 1.572171 1.419157 1.608663 1.282936 1.501753 1.524248 1.244016 1.295968 1.387174 1.174552 1.265378 1.367996 1.330129 1.300792 1.264071 1.406716 1.578171 1.638824 1.362403 1.264889 1.484654 1.576900 1.268790 1.547213 1.476743 1.435036 1.929223 1.524713 1.519590 1.937402 1.633816 1.145621 1.576078 1.152525 1.907565 1.574352 1.988376 1.586965 1.635414 1.676599 1.398450 1.503394 1.844225 1.776953 1.942582 1.672112 1.915863 1.514815 1.265166 1.708080 1.519889 1.459408 1.372068 1.735429 1.409313 1.399526 1.348540 1.259201 1.249922 1.463498 1.573614 1.543930 2.006098 1.213600 1.577066 1.572630 1.859268 1.576667 1.611232 1.140771 1.296882 1.351168 1.108506 1.121959 1.319425 1.689826 1.425839 1.290011 1.470171 1.642055 1.366484 1.774487 1.702262 1.354779 1.515051 1.829937 1.489329 1.659784 1.478827 1.843574 1.713680 1.573173 1.618504 1.894259 1.567781 1.597318 1.624347 1.660511 2.082672 1.857578 2.115633 1.961476 1.689763 1.636514 1.661529 1.886006 1.649505 1.737362 2.180838 2.044997 2.016950 1.973256 2.033960 1.893591 2.081726 1.563937 2.016359 1.661192 1.862413 2.091777 2.062491 1.964368 2.274382 2.154338 1.936272 2.194001 2.301406 2.231663 2.351459 2.138824 2.958354 2.524608 2.339502 3.003078 2.254569 2.286561 2.114886 2.356258 2.410264 2.590615 2.339982 2.470028 2.273623 2.064533 2.691200 2.575118 3.145519 2.364412 2.638905 3.086821 2.761232 2.939269 2.679325 2.765544 2.976367 2.907121 2.950155 2.789453 2.940055 2.957159 2.957990 2.975202 2.975562 2.673793 2.867733 2.921360 2.808637 3.005506 2.881857 2.869723 2.812209 2.807025 2.669910 2.842812 2.865162 2.751085 2.782204 2.776773 2.906050 3.069697 3.301324 2.908528 2.980797 2.985720 2.974778 4.153257 5.199811 5.376164 57.409405 57.408658 57.409667 57.408209 57.391560 57.407243 57.402319 57.403211 57.403816 57.403085 57.395116 57.391467 57.401798 57.402367 57.399392 57.393266 57.382773 57.382100 80.060689 80.070557 105.842041 105.843800</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.482350999904D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5047.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-21T21:29:39.000+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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.194839 -0.253009 -0.294838 0.025645 -0.166265 0.266377 0.340129 -0.229663 0.075888 -0.305656 -0.306934 0.242280 -0.398319 -0.251315 -0.257126 -0.151481 -0.310931 -0.383297 -0.374346 -0.369253 0.333185 -0.539905 0.282149 0.246819 0.243224 0.289148 0.237373 0.234980 0.234342 0.262309 0.252835 0.268064 0.252379 0.223811 0.227316 0.248924</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="71">-10.00302 -9.98430 -9.96387 -9.95925 -9.95647 -9.93033 -9.92966 -9.92835 -9.92815 -9.92689 -9.92547 -9.92368 -9.91934 -9.91567 -9.91343 -9.91188 -9.91172 -0.98607 -0.96320 -0.89071 -0.84430 -0.79634 -0.78564 -0.75610 -0.71575 -0.70777 -0.69765 -0.68224 -0.65782 -0.64554 -0.59838 -0.57514 -0.56923 -0.55836 -0.53041 -0.51877 -0.50093 -0.48822 -0.47887 -0.46729 -0.45354 -0.44326 -0.42712 -0.41983 -0.41288 -0.41250 -0.39546 -0.39297 -0.38904 -0.38502 -0.37780 -0.36772 -0.35983 -0.35362 -0.34872 -0.34164 -0.32805 -0.32401 -0.31635 -0.31354 -0.30661 -0.30126 -0.29407 -0.29142 -0.27812 -0.26386 -0.24616 -0.22531 -0.21809 -0.20472 -0.20243</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="172">-0.09029 -0.07319 -0.05535 -0.04210 -0.02746 -0.02133 -0.00470 0.00657 0.03007 0.06271 0.07878 0.08279 0.08746 0.09157 0.09469 0.10062 0.11393 0.12464 0.12735 0.13313 0.13683 0.14233 0.14597 0.15478 0.15628 0.15690 0.16407 0.16585 0.17382 0.17955 0.19633 0.19798 0.20101 0.20997 0.21880 0.21905 0.22445 0.24108 0.24230 0.24996 0.25589 0.26415 0.27142 0.27850 0.28272 0.28433 0.28799 0.29352 0.30132 0.30528 0.31472 0.32841 0.33594 0.33656 0.34011 0.34622 0.34852 0.35456 0.35984 0.36296 0.36764 0.37311 0.37777 0.38056 0.38185 0.38652 0.39722 0.40090 0.40675 0.40849 0.41551 0.42474 0.42490 0.43234 0.44177 0.45086 0.45499 0.46330 0.46532 0.48135 0.48290 0.50040 0.50371 0.50496 0.51578 0.53689 0.53890 0.54613 0.56474 0.57887 0.58986 0.59966 0.60849 0.61613 0.62414 0.62919 0.64706 0.65400 0.66807 0.68840 0.70836 0.71607 0.72540 0.73433 0.73933 0.75429 0.76570 0.78004 0.78851 0.80418 0.82323 0.84815 0.87065 0.89299 0.90108 0.91116 0.92165 0.92808 0.94843 0.96174 0.96612 0.98127 0.99031 1.00289 1.00298 1.03304 1.03769 1.04387 1.06274 1.06849 1.07523 1.10915 1.12011 1.13830 1.16094 1.17457 1.19589 1.20742 1.22401 1.26778 1.29085 1.30974 1.33963 1.37499 1.41143 1.45804 1.47289 1.54197 1.68779 1.77369 22.26136 22.32344 22.45569 22.49112 22.49952 22.50742 22.55378 22.55561 22.57105 22.57930 22.59753 22.64038 22.67149 22.68144 22.71156 22.71822 22.77063 22.77482 31.47901 31.54424 41.54068 41.55794</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="248">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="248">-18.80987 -18.74733 -14.06040 -14.02574 -10.01641 -10.00302 -9.98430 -9.96387 -9.95925 -9.95647 -9.93033 -9.92966 -9.92835 -9.92815 -9.92689 -9.92547 -9.92368 -9.91934 -9.91567 -9.91343 -9.91188 -9.91172 -0.98607 -0.96320 -0.89071 -0.84430 -0.79634 -0.78564 -0.75610 -0.71575 -0.70777 -0.69765 -0.68224 -0.65782 -0.64554 -0.59838 -0.57514 -0.56923 -0.55836 -0.53041 -0.51877 -0.50093 -0.48822 -0.47887 -0.46729 -0.45354 -0.44326 -0.42712 -0.41983 -0.41288 -0.41250 -0.39546 -0.39297 -0.38904 -0.38502 -0.37780 -0.36772 -0.35983 -0.35362 -0.34872 -0.34164 -0.32805 -0.32401 -0.31635 -0.31354 -0.30661 -0.30126 -0.29407 -0.29142 -0.27812 -0.26386 -0.24616 -0.22531 -0.21809 -0.20472 -0.20243 -0.09029 -0.07319 -0.05535 -0.04210 -0.02746 -0.02133 -0.00470 0.00657 0.03007 0.06271 0.07878 0.08279 0.08746 0.09157 0.09469 0.10062 0.11393 0.12464 0.12735 0.13313 0.13683 0.14233 0.14597 0.15478 0.15628 0.15690 0.16407 0.16585 0.17382 0.17955 0.19633 0.19798 0.20101 0.20997 0.21880 0.21905 0.22445 0.24108 0.24230 0.24996 0.25589 0.26415 0.27142 0.27850 0.28272 0.28433 0.28799 0.29352 0.30132 0.30528 0.31472 0.32841 0.33594 0.33656 0.34011 0.34622 0.34852 0.35456 0.35984 0.36296 0.36764 0.37311 0.37777 0.38056 0.38185 0.38652 0.39722 0.40090 0.40675 0.40849 0.41551 0.42474 0.42490 0.43234 0.44177 0.45086 0.45499 0.46330 0.46532 0.48135 0.48290 0.50040 0.50371 0.50496 0.51578 0.53689 0.53890 0.54613 0.56474 0.57887 0.58986 0.59966 0.60849 0.61613 0.62414 0.62919 0.64706 0.65400 0.66807 0.68840 0.70836 0.71607 0.72540 0.73433 0.73933 0.75429 0.76570 0.78004 0.78851 0.80418 0.82323 0.84815 0.87065 0.89299 0.90108 0.91116 0.92165 0.92808 0.94843 0.96174 0.96612 0.98127 0.99031 1.00289 1.00298 1.03304 1.03769 1.04387 1.06274 1.06849 1.07523 1.10915 1.12011 1.13830 1.16094 1.17457 1.19589 1.20742 1.22401 1.26778 1.29085 1.30974 1.33963 1.37499 1.41143 1.45804 1.47289 1.54197 1.68779 1.77369 22.26136 22.32344 22.45569 22.49112 22.49952 22.50742 22.55378 22.55561 22.57105 22.57930 22.59753 22.64038 22.67149 22.68144 22.71156 22.71822 22.77063 22.77482 31.47901 31.54424 41.54068 41.55794</array>
                        <matrix cols="248"
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                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="248">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="248">1.13253 0.85916 0.97371 0.87304 1.30551 1.05414 1.01308 0.41233 0.24884 0.35487 1.13233 0.85935 0.94636 0.90055 0.97893 1.26590 1.18380 0.17475 0.44689 0.36911 1.15921 0.83095 0.81449 0.77268 0.96403 0.93073 1.17463 0.11682 0.08667 0.43982 1.16046 0.82958 0.95597 0.75491 0.82672 0.84466 1.03001 0.21695 0.20904 0.16909 1.17430 0.81407 0.73185 0.66314 0.98047 0.78804 0.85499 0.14406 -0.01010 0.05051 1.17435 0.81388 0.75917 0.35586 0.80762 0.93205 0.83643 -0.08982 -0.03406 0.13907 1.17431 0.81392 0.75302 0.43661 0.92333 0.88800 0.81044 -0.18668 -0.06058 0.11325 1.17439 0.81410 0.74839 0.52707 0.89188 0.88691 0.81646 0.00198 0.17696 0.18673 1.17454 0.81393 0.78831 0.27943 0.89737 0.83597 0.75013 0.11764 0.07410 0.18352 1.17440 0.81401 0.75656 0.52600 0.92484 0.87530 0.80928 0.11368 0.11901 0.18859 1.17436 0.81402 0.75559 0.53201 0.94022 0.89796 0.78270 0.07724 0.13041 0.21602 1.17430 0.81394 0.74627 0.46466 0.88703 0.84444 0.89206 -0.04337 0.14280 -0.14921 1.17438 0.81403 0.75269 0.55746 0.91772 0.90042 0.79459 0.09152 0.15554 0.23313 1.17442 0.81412 0.75579 0.54218 0.91179 0.90505 0.78599 -0.01713 0.14832 0.21325 1.17440 0.81415 0.75329 0.53940 0.93884 0.88215 0.78876 0.13691 0.03237 0.19159 1.17468 0.81372 0.78848 0.33828 0.77404 0.80636 0.91574 0.22938 0.21232 0.10158 1.17438 0.81393 0.75283 0.55789 0.93127 0.78874 0.89276 0.05454 0.20164 0.12306 1.17441 0.81396 0.75303 0.58483 0.91580 0.79057 0.89543 0.06177 0.19218 0.19113 1.17434 0.81410 0.74911 0.55246 0.91541 0.81880 0.89562 0.05876 0.22774 0.16758 1.17431 0.81411 0.74556 0.53795 0.92701 0.82744 0.88545 0.07610 0.22924 0.13587 1.17450 0.81401 0.77920 0.32151 0.77095 0.83008 0.91999 -0.04891 0.13430 -0.02629 1.17435 0.81431 0.74889 0.68986 0.84186 0.94294 0.85032 0.15673 0.17955 0.13815 0.50511 0.20373 0.51240 0.24348 0.51341 0.24635 0.51284 0.21740 0.51539 0.24965 0.51522 0.25293 0.51561 0.25249 0.51428 0.21979 0.51149 0.22162 0.51033 0.22712 0.51479 0.23829 0.51145 0.26418 0.51129 0.26171 0.51246 0.23708</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.227189 -0.257973 -0.290036 0.002595 -0.191321 0.305444 0.334363 -0.224862 0.085066 -0.301683 -0.320540 0.227094 -0.391479 -0.233756 -0.251856 -0.154572 -0.291038 -0.373106 -0.373908 -0.353038 0.330662 -0.536957 0.291154 0.244122 0.240238 0.269759 0.234962 0.231853 0.231898 0.265933 0.266882 0.262548 0.246918 0.224361 0.227002 0.250460</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">-9.28253050e-01 -2.21058654e-01 -1.41692620e+00</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">-2.3594 -0.5619 -3.6015</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3420</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.2147 -131.8007 -132.9338</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.7826 7.3006 13.7616</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">28.7684 -13.8176 -14.9507 -3.7826 7.3006 13.7616</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-92.3109 14.6063 5.7262 12.9147 42.5076 -64.2896 -31.9228 26.4142 -8.9425 39.6552</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6621.9150 -1483.7987 -877.7839 -70.5767 192.9375 100.2305 248.1448 -179.8353 171.5174 -1596.1887 -1520.5356 -424.6446 76.7449 -58.0235 19.7593</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">-952.9796693</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.364E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.22E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">21.3885818,-10.2730796,-11.1155023,-2.8122854,5.4278207,10.2314132</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H14N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.928253 -0.2210587 -1.4169262</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="0.32492444"
                        y3="2.05750242"
                        z3="-0.92459026">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000025517 -0.000139281 0.000010772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000019006 0.000002621 0.000019358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000222598 -0.000130729 0.000055599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000012845 -0.000037046 0.000079756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000036914 0.000090637 -0.000047512</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000170444 -0.000011009 -0.000011179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000024802 -0.000009286 -0.000012542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000024411 -0.000070331 -0.000023815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000136097 0.000303215 0.000034937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000031688 0.000047214 0.000016094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000049100 0.000010787 -0.000004800</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000061182 -0.000014065 -0.000027304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000021631 0.000008458 0.000007237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000036783 0.000002969 0.000004334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000032094 -0.000021002 0.000004559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000045393 0.000021546 -0.000058452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000027330 -0.000026944 0.000022624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000018798 -0.000022859 -0.000022740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002503 0.000011165 -0.000009948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000022169 0.000019156 -0.000021899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000012442 -0.000049248 0.000022200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000072450 -0.000003029 -0.000019261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005268 0.000006178 0.000008454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004954 0.000000724 -0.000008237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001262 -0.000006533 -0.000004743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000019440 0.000004862 0.000009516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000005096 -0.000009300 -0.000002035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001468 0.000006048 0.000009006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001034 0.000009754 0.000003629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000012151 -0.000005675 -0.000011378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001125 -0.000004354 -0.000004363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001039 -0.000002712 -0.000003759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000012954 0.000011948 0.000007661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000002939 0.000002414 -0.000003943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000004819 0.000000185 -0.000002025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000613 0.000003521 -0.000015800</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.60273369"
                        y3="-0.16921107"
                        z3="0.11289281"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.98053734"
                        y3="-0.03919185"
                        z3="-0.10953538"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.75564419"
                        y3="-2.49623126"
                        z3="2.41968328"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.68458201"
                        y3="-1.49775449"
                        z3="-0.07612297"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.36882652"
                        y3="0.33646828"
                        z3="-0.00546902"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.35892159"
                        y3="-0.56912392"
                        z3="-0.49927544"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.65709068"
                        y3="-2.2843259"
                        z3="-0.95534464"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.00819816"
                        y3="0.91608896"
                        z3="-0.48838026"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.92930948"
                        y3="-1.82801903"
                        z3="-1.11375252"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.75847067"
                        y3="1.57278393"
                        z3="0.55705212"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.45504141"
                        y3="0.54212061"
                        z3="-0.34754559"/>
                  <atom elementType="C"
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                        x3="4.72891475"
                        y3="-0.21014208"
                        z3="-0.41106875"/>
                  <atom elementType="C"
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                        x3="4.12636803"
                        y3="1.90691664"
                        z3="0.64047609"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.11721497"
                        y3="1.01785328"
                        z3="0.15772071"/>
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                        x3="0.72245651"
                        y3="-2.03933517"
                        z3="1.31778155"/>
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                        x3="-1.98594599"
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                        z3="0.78106694"/>
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                        x3="-2.35353657"
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                        z3="-1.32939854"/>
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                        z3="0.90619365"/>
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                        x3="-3.74020902"
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                        z3="-1.2272318"/>
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                        z3="-0.10331921"/>
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                        y3="-3.21939252"
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                        x3="2.0002607"
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                        z3="0.91293371"/>
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                        z3="-0.79169757"/>
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                        x3="-1.94799121"
                        y3="1.60150162"
                        z3="-2.17108491"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.78737269"
                        y3="-0.87012287"
                        z3="1.7768761"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.40564871"
                        y3="1.18713283"
                        z3="-2.00803058"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.38128733"
                        y3="-0.14478445"
                        z3="-1.87411742"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.54380945"
                        y3="1.41329347"
                        z3="-0.9654435"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.54964941"
                        y3="-0.01261701"
                        z3="-0.50493465"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.2047999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H14N2O2/c1-22-16-10-7-14(8-11-16)18(21)20-15(12-19)9-6-13-4-2-3-5-17(13)20/h2-11,15H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,15,14,13,11,10,17,18,8,19,20,16,7,12,5,21,6,9,4,3,1,2/E:(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,16.3,17.3,18.3,19.1,21.1/rA:36O1ONN1CC3C3C3C3C3C3C3C3C3C3C2C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s5;s1s3;s7s8;s6;s9;s7;s11;s13s14;s4s5;s12;s12;s17;s18;s2s19s20;s2;s5;s8;s10;s11;s13;s14;s15;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000280107</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H14N2O2)]</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="0.32492"
                        y3="2.0575"
                        z3="-0.92459"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.60273"
                        y3="-0.16921"
                        z3="0.11289"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.98054"
                        y3="-0.03919"
                        z3="-0.10954"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.75564"
                        y3="-2.49623"
                        z3="2.41968"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.68458"
                        y3="-1.49775"
                        z3="-0.07612"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.36883"
                        y3="0.33647"
                        z3="-0.00547"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.35892"
                        y3="-0.56912"
                        z3="-0.49928"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.65709"
                        y3="-2.28433"
                        z3="-0.95535"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.0082"
                        y3="0.91609"
                        z3="-0.48838"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.92931"
                        y3="-1.82802"
                        z3="-1.11375"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.75847"
                        y3="1.57278"
                        z3="0.55705"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.45504"
                        y3="0.54212"
                        z3="-0.34755"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.72892"
                        y3="-0.21014"
                        z3="-0.41107"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.12637"
                        y3="1.90692"
                        z3="0.64048"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.11721"
                        y3="1.01785"
                        z3="0.15772"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.72246"
                        y3="-2.03933"
                        z3="1.31778"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.98595"
                        y3="-0.14556"
                        z3="0.78107"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.35354"
                        y3="1.0306"
                        z3="-1.3294"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.36803"
                        y3="-0.35796"
                        z3="0.90619"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.74021"
                        y3="0.80817"
                        z3="-1.22723"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.25073"
                        y3="0.10658"
                        z3="-0.10332"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.56883"
                        y3="0.30995"
                        z3="-0.88249"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.34495"
                        y3="-1.6366"
                        z3="-0.44908"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.29824"
                        y3="-3.21939"
                        z3="-1.3946"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.6557"
                        y3="-2.39512"
                        z3="-1.70735"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.00026"
                        y3="2.27314"
                        z3="0.91293"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.48474"
                        y3="-0.90739"
                        z3="-0.7917"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.41803"
                        y3="2.86478"
                        z3="1.08408"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.17699"
                        y3="1.28445"
                        z3="0.22484"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.32626"
                        y3="-0.48255"
                        z3="1.58826"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.94799"
                        y3="1.6015"
                        z3="-2.17109"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.78737"
                        y3="-0.87012"
                        z3="1.77688"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.40565"
                        y3="1.18713"
                        z3="-2.00803"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.38129"
                        y3="-0.14478"
                        z3="-1.87412"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.54381"
                        y3="1.41329"
                        z3="-0.96544"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.54965"
                        y3="-0.01262"
                        z3="-0.50494"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
               </bondArray>
               <formula concise="C18H14N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.2047999999998</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/C18H14N2O2/c1-22-16-10-7-14(8-11-16)18(21)20-15(12-19)9-6-13-4-2-3-5-17(13)20/h2-11,15H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,15,14,13,11,10,17,18,8,19,20,16,7,12,5,21,6,9,4,3,1,2/E:(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,16.3,17.3,18.3,19.1,21.1/rA:36O1ONN1CC3C3C3C3C3C3C3C3C3C3C2C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s5;s1s3;s7s8;s6;s9;s7;s11;s13s14;s4s5;s12;s12;s17;s18;s2s19s20;s2;s5;s8;s10;s11;s13;s14;s15;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1853.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=000280107-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000280107</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000341 0.000068 0.036369 0.010065</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">-2.895980e-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">1624.9013304766</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">584</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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="0.324924"
                                 y3="2.057502"
                                 z3="-0.92459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.602734"
                                 y3="-0.169211"
                                 z3="0.112893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.980537"
                                 y3="-0.039192"
                                 z3="-0.109535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.755644"
                                 y3="-2.496231"
                                 z3="2.419683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.684582"
                                 y3="-1.497754"
                                 z3="-0.076123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.368827"
                                 y3="0.336468"
                                 z3="-0.005469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.358922"
                                 y3="-0.569124"
                                 z3="-0.499275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.657091"
                                 y3="-2.284326"
                                 z3="-0.955345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.008198"
                                 y3="0.916089"
                                 z3="-0.48838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.929309"
                                 y3="-1.828019"
                                 z3="-1.113753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.758471"
                                 y3="1.572784"
                                 z3="0.557052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.455041"
                                 y3="0.542121"
                                 z3="-0.347546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.728915"
                                 y3="-0.210142"
                                 z3="-0.411069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.126368"
                                 y3="1.906917"
                                 z3="0.640476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.117215"
                                 y3="1.017853"
                                 z3="0.157721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.722457"
                                 y3="-2.039335"
                                 z3="1.317782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.985946"
                                 y3="-0.145562"
                                 z3="0.781067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.353537"
                                 y3="1.0306"
                                 z3="-1.329399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.368027"
                                 y3="-0.357959"
                                 z3="0.906194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.740209"
                                 y3="0.808167"
                                 z3="-1.227232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.250734"
                                 y3="0.106578"
                                 z3="-0.103319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.568825"
                                 y3="0.309954"
                                 z3="-0.882492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.344945"
                                 y3="-1.636595"
                                 z3="-0.449077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.298243"
                                 y3="-3.219393"
                                 z3="-1.394601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.655695"
                                 y3="-2.395123"
                                 z3="-1.707351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.000261"
                                 y3="2.27314"
                                 z3="0.912934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.484737"
                                 y3="-0.907392"
                                 z3="-0.791698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.418026"
                                 y3="2.864777"
                                 z3="1.084082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.176992"
                                 y3="1.284453"
                                 z3="0.224843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.326264"
                                 y3="-0.482552"
                                 z3="1.588264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.947991"
                                 y3="1.601502"
                                 z3="-2.171085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.787373"
                                 y3="-0.870123"
                                 z3="1.776876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.405649"
                                 y3="1.187133"
                                 z3="-2.008031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.381287"
                                 y3="-0.144784"
                                 z3="-1.874117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.543809"
                                 y3="1.413293"
                                 z3="-0.965444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.549649"
                                 y3="-0.012617"
                                 z3="-0.504935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                        </bondArray>
                        <formula concise="C18H14N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.2047999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H14N2O2/c1-22-16-10-7-14(8-11-16)18(21)20-15(12-19)9-6-13-4-2-3-5-17(13)20/h2-11,15H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,15,14,13,11,10,17,18,8,19,20,16,7,12,5,21,6,9,4,3,1,2/E:(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,16.3,17.3,18.3,19.1,21.1/rA:36O1ONN1CC3C3C3C3C3C3C3C3C3C3C2C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s5;s1s3;s7s8;s6;s9;s7;s11;s13s14;s4s5;s12;s12;s17;s18;s2s19s20;s2;s5;s8;s10;s11;s13;s14;s15;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 6.416522 0.000000 2.343132 6.588311 0.000000 5.666230 7.152990 3.533350 0.000000 3.672750 6.428927 1.488660 2.689062 0.000000 2.825647 7.988461 1.441978 4.062992 2.491193 0.000000 4.035493 8.991438 2.467679 4.360174 2.862430 1.429765 0.000000 4.541705 7.636747 2.492739 3.499761 1.528889 2.877046 2.458891 0.000000 1.266520 5.730466 1.426072 4.547990 2.544904 2.493875 3.680146 3.637843 0.000000 4.681440 8.777930 2.829500 4.201963 2.494905 2.495483 1.465253 1.360826 4.068190 0.000000 2.890046 8.552285 2.490754 4.902815 3.759006 1.413057 2.462547 4.286920 3.029626 3.792919 0.000000 2.407828 4.233362 2.515276 4.666505 2.968627 3.844643 4.942886 4.247774 1.501013 5.042535 4.431055 0.000000 4.980065 10.345008 3.764370 5.387601 4.257554 2.456280 1.418989 3.746275 4.869765 2.519895 2.828203 6.229867 0.000000 4.113768 9.962132 3.774402 5.823665 4.893995 2.443871 2.831746 5.119618 4.398942 4.296512 1.410584 5.830179 2.439416 0.000000 5.021785 10.785566 4.277952 6.040576 5.102078 2.836292 2.457994 4.910780 5.166978 3.808224 2.455827 6.608794 1.407931 1.416074 0.000000 4.687253 6.705010 2.470711 1.193332 1.495900 3.178988 3.523374 2.469953 3.539860 3.290473 4.215622 3.765465 4.731446 5.255308 5.477777 0.000000 3.619790 3.678066 3.099114 3.965731 3.113666 4.451409 5.512376 4.567402 2.578776 5.529985 5.050979 1.424267 6.820170 6.449249 7.224749 3.348117 0.000000 2.896990 3.751937 3.707907 6.013415 4.146498 4.953315 5.990026 5.216684 2.494201 6.010546 5.475882 1.417724 7.248717 6.829166 7.617337 5.088596 2.443879 0.000000 4.777458 2.378837 4.476977 4.885439 4.322929 5.850201 6.875447 5.694561 3.854411 6.774784 6.433012 2.457951 8.204724 7.833660 8.628581 4.441676 1.403894 2.820490 0.000000 4.263536 2.494033 4.924704 6.665713 5.120654 6.247842 7.268047 6.226418 3.805976 7.172505 6.782415 2.463051 8.569080 8.159572 8.967498 5.873734 2.832014 1.408110 2.459650 0.000000 5.041551 1.396679 5.233305 6.180936 5.189602 6.624274 7.649851 6.429990 4.336207 7.504443 7.191301 2.839937 8.990502 8.600598 9.415786 5.599741 2.444377 2.440583 1.419184 1.419874 0.000000 7.111925 1.467557 7.596857 8.510398 7.518640 8.980618 9.973956 8.625618 6.600345 9.738530 9.521842 5.146927 11.319526 10.920480 11.753582 7.970142 4.896703 4.299734 3.727011 2.892772 2.453980 0.000000 3.784335 5.487565 2.103304 3.190620 1.103765 3.384424 3.854951 2.164258 2.575100 3.346517 4.576418 2.447330 5.270699 5.808291 6.103236 2.103173 2.535610 3.453019 3.551154 4.255609 4.291082 6.535563 0.000000 5.386453 7.694130 3.444708 3.919967 2.253665 3.964844 3.474469 1.093649 4.430602 2.162215 5.376446 4.777644 4.668237 6.198297 5.911726 3.013484 4.996786 5.603766 5.937637 6.452538 6.597017 8.637668 2.469683 0.000000 5.615391 9.694662 3.906392 5.045090 3.506236 3.466125 2.209478 2.138272 5.086662 1.096176 4.655837 6.049471 2.757950 4.923553 4.154869 4.228700 6.563601 6.927431 7.766165 8.074093 8.446481 10.608423 4.261894 2.516906 0.000000 2.495946 8.025626 2.726199 5.154247 4.114473 2.174857 3.452356 4.937482 2.799853 4.667986 1.091803 4.065015 3.919850 2.174554 3.444052 4.515986 4.664478 5.052477 5.978398 6.299163 6.693407 8.972563 4.758266 5.998789 5.603484 0.000000 5.952472 11.148776 4.637557 5.933102 4.888974 3.445902 2.172332 4.071069 5.795638 2.735230 3.924656 7.103441 1.096496 3.437532 2.177852 5.330151 7.672358 8.092186 9.030844 9.393214 9.812308 12.115219 5.885093 4.820329 2.529260 5.016286 0.000000 4.630328 10.514938 4.655544 6.628520 5.858016 3.432009 3.926881 6.188319 5.085418 5.391576 2.168209 6.475894 3.433257 1.095147 2.181316 6.145092 7.082713 7.419108 8.428540 8.725171 9.174148 11.450128 6.730440 7.272829 6.003315 2.494978 4.345766 0.000000 6.013776 11.869609 5.372801 6.964331 6.164237 3.931137 3.449871 5.878651 6.237063 4.693268 3.446706 7.689383 2.176034 2.182950 1.094855 6.480280 8.305895 8.674678 9.709230 10.034254 10.499169 12.830888 7.177907 6.834429 4.861028 4.346959 2.513316 2.515885 0.000000 3.936081 4.534655 2.898348 3.013387 2.800771 4.106638 5.129940 4.314712 2.829478 5.217382 4.687522 2.194060 6.382533 6.028189 6.768758 2.587275 1.095586 3.443498 2.156279 3.926844 3.429439 5.849542 2.538811 4.824502 6.272075 4.372148 7.227340 6.667509 7.828159 0.000000 2.632077 4.659305 3.939307 6.721325 4.574352 4.992507 5.972428 5.438226 2.657834 6.055379 5.440068 2.165775 7.138682 6.700447 7.461978 5.706065 3.430579 1.094912 3.914797 2.175381 3.437016 4.967965 4.002542 5.863616 6.898504 5.054796 7.965093 7.260726 8.476812 4.343101 0.000000 5.725373 2.560401 5.194416 4.867898 4.881179 6.521611 7.506064 6.253574 4.754377 7.374762 7.092520 3.456497 8.817587 8.463489 9.245421 4.681494 2.182147 3.913768 1.093732 3.441445 2.168820 4.025083 4.170450 6.437455 8.358512 6.642530 9.621382 9.042014 10.312108 2.498568 5.007859 0.000000 4.930488 2.787651 5.841161 7.733742 6.070530 7.115294 8.102428 7.065125 4.660513 7.980757 7.619251 3.446642 9.377789 8.962588 9.767501 6.911483 3.925571 2.167074 3.457843 1.093651 2.195342 2.591450 5.185855 7.233820 8.826564 7.123702 10.182644 9.499100 10.816075 5.020338 2.497673 4.352021 0.000000 7.122144 2.134233 7.571087 8.654583 7.415512 8.960354 9.845909 8.368829 6.607721 9.492030 9.612273 5.202899 11.206309 10.997430 11.734378 8.015031 5.135078 4.230959 4.105522 2.881296 2.781756 1.106922 6.379159 8.286033 10.287509 9.157748 11.939670 11.594549 12.812444 6.136402 4.774078 4.536988 2.386437 0.000000 6.898998 2.133718 7.710906 8.945696 7.843132 9.028631 10.109964 8.995957 6.571835 10.013394 9.427399 5.199644 11.402508 10.801635 11.721662 8.362558 5.123909 4.223422 4.089738 2.880084 2.776501 1.106736 6.927797 9.118319 10.912577 8.790266 12.251599 11.245852 12.777017 6.110518 4.755054 4.509129 2.389532 1.810995 0.000000 8.152938 2.048588 8.539386 9.148750 8.378071 9.937177 10.922759 9.493555 7.598437 10.652460 10.483256 6.121826 12.280511 11.888059 12.725974 8.709628 5.711941 5.363546 4.426794 3.963235 3.325409 1.099371 7.385674 9.453048 11.518762 9.921483 13.068209 12.410867 13.807087 6.582769 6.063003 4.482934 3.685571 1.804771 1.804717 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H14N2O2</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="0.319995"
                                 y3="-2.246282"
                                 z3="0.181781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.512139"
                                 y3="0.374473"
                                 z3="-0.356372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.051467"
                                 y3="-0.024088"
                                 z3="0.051132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.984827"
                                 y3="3.078067"
                                 z3="-1.639063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.786008"
                                 y3="1.387436"
                                 z3="0.442593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.435299"
                                 y3="-0.395794"
                                 z3="-0.110558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.420694"
                                 y3="0.290889"
                                 z3="0.66513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.734788"
                                 y3="1.846823"
                                 z3="1.549969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.028627"
                                 y3="-1.016914"
                                 z3="0.093285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.989715"
                                 y3="1.324011"
                                 z3="1.610584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.824547"
                                 y3="-1.421498"
                                 z3="-1.001146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.403109"
                                 y3="-0.572375"
                                 z3="0.018738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.785891"
                                 y3="-0.069019"
                                 z3="0.522883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.187931"
                                 y3="-1.759038"
                                 z3="-1.131514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.174231"
                                 y3="-1.084879"
                                 z3="-0.371259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.894921"
                                 y3="2.316372"
                                 z3="-0.724853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.870955"
                                 y3="0.435399"
                                 z3="-0.872355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.352761"
                                 y3="-1.301224"
                                 z3="0.778266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.241864"
                                 y3="0.719005"
                                 z3="-0.977676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.729054"
                                 y3="-1.014698"
                                 z3="0.697673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.176473"
                                 y3="0.004311"
                                 z3="-0.184075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.529712"
                                 y3="-0.347355"
                                 z3="0.416434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.255784"
                                 y3="1.442023"
                                 z3="0.803129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.375715"
                                 y3="2.620538"
                                 z3="2.234439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.700712"
                                 y3="1.666369"
                                 z3="2.371424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.068835"
                                 y3="-1.960505"
                                 z3="-1.575955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.538083"
                                 y3="0.459764"
                                 z3="1.120293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.479631"
                                 y3="-2.551092"
                                 z3="-1.829302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.230468"
                                 y3="-1.35303"
                                 z3="-0.476936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.170399"
                                 y3="0.97544"
                                 z3="-1.518797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.995396"
                                 y3="-2.108506"
                                 z3="1.425891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.612913"
                                 y3="1.479252"
                                 z3="-1.670928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.435043"
                                 y3="-1.5868"
                                 z3="1.306238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.376418"
                                 y3="-0.213169"
                                 z3="1.504447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.53004"
                                 y3="-1.425909"
                                 z3="0.168272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.486709"
                                 y3="0.103531"
                                 z3="0.11731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                        </bondArray>
                        <formula concise="C18H14N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.2047999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H14N2O2/c1-22-16-10-7-14(8-11-16)18(21)20-15(12-19)9-6-13-4-2-3-5-17(13)20/h2-11,15H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,15,14,13,11,10,17,18,8,19,20,16,7,12,5,21,6,9,4,3,1,2/E:(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,16.3,17.3,18.3,19.1,21.1/rA:36O1ONN1CC3C3C3C3C3C3C3C3C3C3C2C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s5;s1s3;s7s8;s6;s9;s7;s11;s13s14;s4s5;s12;s12;s17;s18;s2s19s20;s2;s5;s8;s10;s11;s13;s14;s15;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6721941 0.1469799 0.1342194</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12880 NPrTT= 66934 LenC2= 11026 LenP2D= 35573.</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= 248 RedAO= T EigKep= 6.22D-04 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 236 236 237 237 237 MxSgAt= 36 MxSgA2= 36.</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">-952.644486453547</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.374617747301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.269868706246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.843908993905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.469291246604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.921283186535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077374192630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.974343316272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053060129737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.978628094078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004284777806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.979470244821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000842150743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.979537072497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066827675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.979582162274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045089777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.979675998759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093836485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.979674811273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001187486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.979676490561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001679288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.979676519941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.979676599319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.979676608716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.979676609278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.979676609378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.979676609365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-952.979676609</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.482350124277e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.468516970137e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.942400950624e+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=484604644.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206518 IEndB=      206518 NGot=   939524096 MDV=   462638453</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   462638453 LenY=   462576508</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=  30876 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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 939523484 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=484408960.</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= 30876 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 7.71D+02 1.14D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.78D+02 2.33D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 8.74D-01 7.21D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 5.96D-04 3.35D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 1.74D-07 3.12D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 1.55D-11 2.28D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 2.85D-15 3.65D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 540 with 111 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 224.66 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">340.589 -19.733 184.736 -6.049 3.359 148.652</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">583.782 -64.393 400.194 -12.310 -1.948 298.741</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">PT3292.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-21T21:43:26.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-18.80986 -18.74733 -14.06040 -14.02574 -10.01641 -10.00301 -9.98430 -9.96387 -9.95926 -9.95647 -9.93033 -9.92966 -9.92835 -9.92815 -9.92689 -9.92547 -9.92368 -9.91934 -9.91567 -9.91343 -9.91189 -9.91172 -0.98607 -0.96320 -0.89071 -0.84430 -0.79634 -0.78564 -0.75610 -0.71575 -0.70777 -0.69765 -0.68224 -0.65782 -0.64554 -0.59838 -0.57514 -0.56923 -0.55836 -0.53041 -0.51877 -0.50093 -0.48822 -0.47887 -0.46729 -0.45354 -0.44326 -0.42712 -0.41983 -0.41288 -0.41250 -0.39546 -0.39296 -0.38904 -0.38502 -0.37780 -0.36772 -0.35983 -0.35362 -0.34872 -0.34164 -0.32805 -0.32401 -0.31635 -0.31353 -0.30660 -0.30126 -0.29407 -0.29141 -0.27812 -0.26387 -0.24616 -0.22531 -0.21809 -0.20472 -0.20243</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="172">-0.09029 -0.07319 -0.05535 -0.04210 -0.02746 -0.02133 -0.00470 0.00657 0.03008 0.06271 0.07878 0.08279 0.08746 0.09157 0.09468 0.10061 0.11393 0.12463 0.12735 0.13313 0.13684 0.14233 0.14597 0.15478 0.15628 0.15691 0.16406 0.16584 0.17382 0.17954 0.19634 0.19798 0.20100 0.20997 0.21882 0.21902 0.22444 0.24108 0.24229 0.24994 0.25589 0.26414 0.27142 0.27850 0.28273 0.28432 0.28800 0.29351 0.30132 0.30528 0.31472 0.32841 0.33594 0.33658 0.34012 0.34621 0.34852 0.35457 0.35983 0.36296 0.36765 0.37310 0.37776 0.38056 0.38185 0.38650 0.39721 0.40089 0.40676 0.40851 0.41551 0.42473 0.42491 0.43234 0.44178 0.45086 0.45500 0.46330 0.46534 0.48135 0.48289 0.50041 0.50369 0.50498 0.51578 0.53688 0.53888 0.54615 0.56475 0.57887 0.58987 0.59966 0.60850 0.61611 0.62415 0.62919 0.64706 0.65400 0.66806 0.68841 0.70835 0.71607 0.72538 0.73435 0.73935 0.75430 0.76571 0.78005 0.78852 0.80417 0.82322 0.84815 0.87064 0.89301 0.90109 0.91116 0.92164 0.92808 0.94842 0.96173 0.96612 0.98125 0.99031 1.00290 1.00297 1.03305 1.03771 1.04389 1.06274 1.06849 1.07524 1.10916 1.12012 1.13832 1.16093 1.17456 1.19587 1.20742 1.22400 1.26780 1.29085 1.30975 1.33962 1.37499 1.41144 1.45804 1.47292 1.54191 1.68780 1.77371 22.26136 22.32343 22.45569 22.49112 22.49952 22.50742 22.55378 22.55560 22.57105 22.57930 22.59754 22.64038 22.67148 22.68144 22.71156 22.71822 22.77062 22.77482 31.47901 31.54423 41.54069 41.55794</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.227163 -0.258016 -0.289897 0.002563 -0.191293 0.305035 0.334475 -0.224806 0.084952 -0.301661 -0.320387 0.227216 -0.391454 -0.233787 -0.251856 -0.154498 -0.291163 -0.373067 -0.373876 -0.353217 0.330850 -0.536971 0.291105 0.244107 0.240245 0.269722 0.234943 0.231868 0.231898 0.265942 0.266894 0.262534 0.246939 0.224357 0.227005 0.250463</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O N N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.227163 -0.258016 -0.289897 0.002563 0.099811 0.305035 0.334475 0.019301 0.084952 -0.061416 -0.050664 0.227216 -0.156510 -0.001919 -0.019958 -0.154498 -0.025221 -0.106173 -0.111342 -0.106278 0.330850 0.164854</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">-9.84215521e-01 -1.79637005e-01 1.38470084e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.40589397e+02 -1.97332052e+01 1.84736068e+02 -6.04947962e+00 3.35859687e+00 1.48651948e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.7076 -0.4861 -0.0007 -0.0004 0.0007 5.0693 28.4408 39.6672 59.7955</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                        x3="-6.381287"
                        y3="-0.144784"
                        z3="-1.874117"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.543809"
                        y3="1.413293"
                        z3="-0.965444"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.549649"
                        y3="-0.012617"
                        z3="-0.504935"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.2047999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H14N2O2/c1-22-16-10-7-14(8-11-16)18(21)20-15(12-19)9-6-13-4-2-3-5-17(13)20/h2-11,15H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,15,14,13,11,10,17,18,8,19,20,16,7,12,5,21,6,9,4,3,1,2/E:(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,16.3,17.3,18.3,19.1,21.1/rA:36O1ONN1CC3C3C3C3C3C3C3C3C3C3C2C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s5;s1s3;s7s8;s6;s9;s7;s11;s13s14;s4s5;s12;s12;s17;s18;s2s19s20;s2;s5;s8;s10;s11;s13;s14;s15;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
