<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000276559</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="-4.12773"
                        y3="2.28596"
                        z3="-0.76995"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.97716"
                        y3="-1.47604"
                        z3="-1.88901"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.52736"
                        y3="1.40647"
                        z3="-1.66767"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.2684"
                        y3="-2.65496"
                        z3="0.84544"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.22497"
                        y3="1.00947"
                        z3="1.92598"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.42424"
                        y3="0.25533"
                        z3="-1.15954"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.67739"
                        y3="0.34718"
                        z3="-0.56281"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.55841"
                        y3="-0.44519"
                        z3="-0.32178"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.62422"
                        y3="1.1217"
                        z3="-1.4287"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.33474"
                        y3="0.95485"
                        z3="-2.4624"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.73023"
                        y3="1.61532"
                        z3="-2.60675"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.84906"
                        y3="-0.75318"
                        z3="-0.66885"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.61958"
                        y3="-0.2790"
                        z3="0.68767"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.29809"
                        y3="-0.78438"
                        z3="0.83115"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.72863"
                        y3="0.53421"
                        z3="-0.8705"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.58522"
                        y3="-1.56551"
                        z3="0.45797"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.82941"
                        y3="0.45568"
                        z3="0.13466"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.74673"
                        y3="-0.73668"
                        z3="0.89375"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.73517"
                        y3="-0.32691"
                        z3="1.66416"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.83911"
                        y3="1.37714"
                        z3="0.36365"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.67285"
                        y3="-1.01505"
                        z3="1.88627"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.78075"
                        y3="1.09581"
                        z3="1.37312"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.69896"
                        y3="-0.07851"
                        z3="2.12089"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.49489"
                        y3="0.52095"
                        z3="-1.76755"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.11522"
                        y3="0.23423"
                        z3="-3.27768"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.50376"
                        y3="1.69932"
                        z3="-2.44917"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.6554"
                        y3="2.72086"
                        z3="-2.54999"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.18855"
                        y3="1.3800"
                        z3="-3.57904"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.92792"
                        y3="-1.34573"
                        z3="1.6674"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.63492"
                        y3="-0.8350"
                        z3="1.26148"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.44732"
                        y3="-0.79215"
                        z3="2.62449"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.38945"
                        y3="2.05162"
                        z3="0.16865"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.38224"
                        y3="-2.27013"
                        z3="-1.86589"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.9026"
                        y3="2.29483"
                        z3="-0.22366"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.6092"
                        y3="-1.93585"
                        z3="2.46842"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.58331"
                        y3="1.80941"
                        z3="1.56727"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.43775"
                        y3="-0.28069"
                        z3="2.89829"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.50044"
                        y3="1.56151"
                        z3="2.29273"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
               </bondArray>
               <formula concise="C17H15NO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.1855999999998</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/C17H15NO5/c19-8-9-7-13(18-6-5-12(20)14(9)18)17(23)15(21)10-3-1-2-4-11(10)16(17)22/h1-4,7,12,19-20,23H,5-6,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,21,11,10,14,19,13,17,18,9,8,7,15,16,12,6,5,1,3,4,2/E:(1,2)(3,4)(10,11)(15,16)(21,22)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:38OOO1O1ONC3C3CCCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s6;s9s10;s2s8;s7;s8s13;s3s12;s4s12;s15;s16s17;s5s13;s17;s18;s20;s21s22;s9;s10;s10;s11;s11;s14;s19;s19;s1;s2;s20;s21;s22;s23;s5;/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-15705.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=000276559.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">000276559</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 2 3 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 17 17 18 19 19 20 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">9 32 12 33 15 16 19 38 7 8 10 9 13 12 14 11 24 11 25 26 27 28 15 16 14 19 29 17 18 18 20 21 30 31 22 34 23 35 23 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.4293 1.0022 1.424 0.9925 1.1987 1.1989 1.4472 0.9819 1.391 1.3936 1.4815 1.4987 1.3997 1.482 1.4112 1.5591 1.1108 1.5506 1.11 1.1158 1.1095 1.1004 1.5722 1.5721 1.4221 1.4834 1.0731 1.4927 1.492 1.4159 1.386 1.3857 1.109 1.1052 1.4089 1.0914 1.4089 1.0912 1.3946 1.0913 1.0913</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">9 12 19 7 7 8 6 6 9 6 6 12 1 1 1 7 7 11 6 6 6 11 11 25 9 9 9 10 10 27 2 2 2 8 8 15 7 7 14 8 8 13 3 3 12 4 4 12 15 15 18 16 16 17 5 5 5 13 13 30 17 17 22 18 18 23 20 20 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">32 33 38 8 10 10 9 13 13 12 14 14 7 11 24 11 24 24 11 25 26 25 26 26 10 27 28 27 28 28 8 15 16 15 16 16 14 19 19 13 29 29 12 17 17 12 18 18 18 20 20 17 21 21 13 30 31 30 31 31 22 34 34 23 35 35 23 36 36 22 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">109.4611 109.4071 109.6938 109.5727 113.6105 136.7581 110.8194 108.4521 140.6649 123.622 106.6365 129.7312 112.1625 106.9988 107.7593 103.7636 113.0759 112.9668 103.2158 110.5685 110.4636 112.7137 112.7774 107.1321 108.1103 108.3902 111.1691 111.0361 111.4701 106.6418 113.0543 104.8002 108.0435 113.0292 112.5967 104.6596 106.7089 124.8552 128.3867 108.6162 125.5644 125.8106 125.9611 127.5841 106.4466 125.2708 128.0337 106.6696 111.2384 127.8427 120.9189 110.8968 128.163 120.9393 110.109 102.367 108.6424 112.702 112.9366 109.5087 118.1993 120.8297 120.971 118.195 120.8378 120.9671 120.873 119.2367 119.8902 120.8744 119.2416 119.884</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="115">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">32 32 32 33 33 33 38 38 38 8 8 10 10 7 7 10 10 7 7 7 8 8 8 6 6 6 13 13 13 6 6 9 9 6 6 6 14 14 14 6 6 12 12 1 1 1 7 7 7 24 24 24 6 6 6 25 25 25 26 26 26 2 2 8 8 16 16 2 2 8 8 15 15 7 7 19 19 7 7 7 14 14 14 3 3 12 12 4 4 12 12 15 15 20 20 15 15 18 18 16 16 17 17 17 17 34 34 18 18 35 35 20 20 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">1 1 1 2 2 2 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">9 9 9 12 12 12 19 19 19 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 13 13 13 13 12 12 12 12 12 12 14 14 14 14 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 14 14 14 14 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">7 11 24 8 15 16 13 30 31 9 13 9 13 12 14 12 14 11 25 26 11 25 26 1 11 24 1 11 24 14 19 14 19 2 15 16 2 15 16 13 29 13 29 10 27 28 10 27 28 10 27 28 9 27 28 9 27 28 9 27 28 3 17 3 17 3 17 4 18 4 18 4 18 8 29 8 29 5 30 31 5 30 31 18 20 18 20 17 21 17 21 16 21 16 21 22 34 22 34 23 35 23 35 23 36 23 36 22 37 22 37 21 37 21 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">-44.5169 -157.6679 80.5727 -51.6416 -175.1591 73.6566 -59.9242 -179.9926 64.2359 178.8046 1.0868 1.1156 -176.6023 178.4012 -0.5329 -4.6903 176.3756 3.3355 -117.4456 124.1396 -173.4854 65.7335 -52.6814 -120.1497 -5.0128 117.7411 56.4339 171.5708 -65.6753 -1.184 176.4461 -177.8176 -0.1875 -56.6813 62.1722 -179.4835 121.9908 -119.1558 -0.8115 -0.2114 178.762 -179.0573 -0.0839 125.6842 5.2384 -111.6586 6.9326 -113.5132 129.5898 -115.8933 123.6609 6.7639 -6.2927 112.4848 -128.766 113.0168 -128.2057 -9.4565 -125.5089 -6.7313 112.0179 64.6254 -116.354 -58.9083 120.1124 178.22 -2.7593 -64.0707 114.2011 61.4982 -120.23 -175.3501 2.9217 0.8612 -178.109 -176.6576 4.3721 -53.1668 60.4363 -174.8061 123.937 -122.4599 2.2977 -179.3601 0.6031 1.6402 -178.3966 176.1298 -3.5289 -2.0788 178.2625 0.2794 179.9666 -179.6867 0.0004 179.9926 -0.0809 -0.0473 179.8792 179.6894 -0.1987 0.0611 -179.8269 0.0322 179.9598 -179.8943 0.0334 -0.0762 -179.9785 179.8117 -0.0906 0.0301 179.9318 -179.8971 0.0046</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">228</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 14196 NPrTT= 73681 LenC2= 12346 LenP2D= 39636.</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= 260 RedAO= T EigKep= 4.63D-04 NBF= 260</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</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 228</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="108">0.00072 0.00347 0.00428 0.00982 0.01006 0.01068 0.01117 0.01213 0.01298 0.01425 0.01577 0.01634 0.01709 0.01731 0.01857 0.02029 0.02060 0.02074 0.02117 0.02150 0.02166 0.02626 0.02684 0.02878 0.03320 0.03512 0.04669 0.05160 0.05313 0.05781 0.06111 0.06695 0.06889 0.07130 0.07299 0.07474 0.07933 0.08204 0.08504 0.09742 0.10397 0.11731 0.13866 0.14101 0.14624 0.15009 0.15999 0.16000 0.16000 0.16006 0.16048 0.16191 0.18798 0.20450 0.21517 0.22000 0.22653 0.23037 0.23210 0.23941 0.24272 0.24525 0.24851 0.24981 0.25202 0.25506 0.25749 0.26117 0.26718 0.28665 0.30036 0.31891 0.32135 0.32377 0.32538 0.32613 0.32697 0.32982 0.33078 0.33471 0.33662 0.34310 0.34654 0.34658 0.34663 0.34734 0.34905 0.35499 0.35927 0.36863 0.38267 0.39579 0.39818 0.41480 0.41483 0.42663 0.44069 0.44394 0.45235 0.46435 0.46786 0.47642 0.47855 0.49180 0.49507 0.51352 0.86468 1.05443</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.67842676D-06.</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">0.00196498 0.00000344 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000138 0.00000078 0.00000078</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="228">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="228">2.77297 1.90061 2.79968 1.88077 2.37186 2.37678 2.83351 1.87519 2.60938 2.64582 2.81120 2.85210 2.66224 2.83399 2.67722 2.95469 2.10097 2.95002 2.08850 2.07832 2.08508 2.08166 2.95998 2.95158 2.71685 2.83769 2.05912 2.81753 2.80887 2.68275 2.66417 2.66555 2.08502 2.09202 2.67147 2.06817 2.67107 2.06814 2.69018 2.06995 2.06993 1.87931 1.85953 1.88409 1.91821 1.97052 2.39108 1.94231 1.90196 2.43865 2.14325 1.85964 2.27985 1.98519 1.91389 1.90233 1.78395 1.93429 1.94238 1.77773 1.90891 1.92732 1.96225 1.99015 1.89430 1.86519 1.85823 1.96354 1.92857 1.95317 1.89305 1.97091 1.85764 1.90721 1.97039 1.94772 1.80016 1.85175 2.17079 2.26040 1.89283 2.18403 2.20607 2.20419 2.19986 1.87898 2.16838 2.22187 1.89185 1.93005 2.23942 2.11351 1.91864 2.25020 2.11431 1.94524 1.79059 1.91875 1.96850 1.94404 1.89032 2.05869 2.10035 2.12413 2.05816 2.10275 2.12227 2.11102 2.09060 2.08156 2.11066 2.09091 2.08161 -0.73893 -2.72400 1.42891 -1.11902 2.99275 1.05982 -1.07169 3.10064 1.09265 -3.13519 0.02635 -0.06642 3.09511 -3.13920 -0.02664 0.10083 -3.06979 0.28161 -1.79790 2.40178 -2.96047 1.24320 -0.84030 -2.24251 -0.18105 1.89018 0.86990 2.93137 -1.28059 -0.01499 3.10447 -3.12783 -0.00837 -0.95709 1.15129 -3.11371 2.22116 -1.95364 0.06455 0.01690 3.13503 3.12634 -0.03871 2.45825 0.39678 -1.67460 0.34672 -1.71475 2.49706 -1.71877 2.50295 0.43157 -0.38060 1.63427 -2.53737 1.66069 -2.60763 -0.49608 -2.45668 -0.44181 1.66974 1.05924 -2.09977 -1.11249 2.01168 3.06601 -0.09300 -1.03945 2.05529 1.15283 -2.03562 -3.01027 0.08447 -0.00145 -3.11920 -3.11936 0.04607 -0.86605 1.13729 -3.01603 2.24798 -2.03187 0.09800 -3.08752 0.03245 0.07144 -3.09178 3.04679 -0.08589 -0.04611 3.10440 -0.01616 3.11733 -3.13794 -0.00445 -3.11753 0.01754 0.00043 3.13549 3.13832 -0.00337 0.00652 -3.13517 0.00130 3.13828 -3.13367 0.00331 -0.00478 3.14019 3.13691 -0.00130 0.00093 3.13916 -3.13608 0.00215</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="228">2.77229 1.90059 2.79917 1.88080 2.37179 2.37655 2.83396 1.87496 2.60928 2.64599 2.81123 2.85183 2.66216 2.83418 2.67723 2.95467 2.10100 2.95009 2.08853 2.07844 2.08505 2.08168 2.95949 2.95122 2.71655 2.83715 2.05899 2.81736 2.80874 2.68312 2.66407 2.66544 2.08504 2.09193 2.67130 2.06816 2.67090 2.06814 2.69007 2.06992 2.06991 1.87931 1.85964 1.88454 1.91826 1.97053 2.39107 1.94236 1.90194 2.43859 2.14282 1.85945 2.28047 1.98442 1.91389 1.90244 1.78386 1.93453 1.94289 1.77747 1.90890 1.92725 1.96248 1.99024 1.89429 1.86516 1.85817 1.96369 1.92869 1.95312 1.89292 1.97040 1.85834 1.90730 1.96982 1.94786 1.80041 1.85177 2.17056 2.26061 1.89298 2.18386 2.20614 2.20417 2.19986 1.87903 2.16827 2.22195 1.89187 1.92998 2.23961 2.11339 1.91852 2.25038 2.11425 1.94526 1.79005 1.91866 1.96851 1.94442 1.89047 2.05876 2.09998 2.12443 2.05821 2.10240 2.12257 2.11106 2.09092 2.08119 2.11068 2.09125 2.08125 -0.73858 -2.72310 1.42911 -1.11782 2.99450 1.06090 -1.07401 3.09861 1.09076 -3.13610 0.02647 -0.06680 3.09576 -3.13754 -0.02487 0.10176 -3.06874 0.28228 -1.79737 2.40237 -2.95906 1.24448 -0.83896 -2.24221 -0.18116 1.89072 0.86870 2.92975 -1.28156 -0.01691 3.10263 -3.12827 -0.00873 -0.95820 1.15030 -3.11466 2.21993 -1.95475 0.06347 0.01395 3.13504 3.12349 -0.03861 2.45784 0.39628 -1.67499 0.34725 -1.71431 2.49760 -1.71870 2.50292 0.43165 -0.38130 1.63354 -2.53820 1.65994 -2.60840 -0.49696 -2.45717 -0.44232 1.66912 1.05901 -2.09922 -1.11221 2.01274 3.06627 -0.09197 -1.03941 2.05509 1.15237 -2.03631 -3.01118 0.08333 0.00156 -3.11919 -3.11643 0.04600 -0.86395 1.13874 -3.01409 2.25017 -2.03033 0.10002 -3.08733 0.03277 0.07085 -3.09223 3.04741 -0.08540 -0.04524 3.10514 -0.01634 3.11727 -3.13824 -0.00463 -3.11749 0.01773 0.00060 3.13582 3.13848 -0.00312 0.00653 -3.13507 0.00128 3.13835 -3.13385 0.00322 -0.00464 3.14037 3.13696 -0.00122 0.00079 3.13898 -3.13631 0.00189</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">0.000381 0.000060 0.009147 0.001965</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.491726e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 2 3 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 17 17 18 19 19 20 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">9 32 12 33 15 16 19 38 7 8 10 9 13 12 14 11 24 11 25 26 27 28 15 16 14 19 29 17 18 18 20 21 30 31 22 34 23 35 23 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.4674 1.0058 1.4815 0.9953 1.2551 1.2577 1.4994 0.9923 1.3808 1.4001 1.4876 1.5093 1.4088 1.4997 1.4167 1.5636 1.1118 1.5611 1.1052 1.0998 1.1034 1.1016 1.5664 1.5619 1.4377 1.5016 1.0896 1.491 1.4864 1.4196 1.4098 1.4105 1.1033 1.1071 1.4137 1.0944 1.4135 1.0944 1.4236 1.0954 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0004|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">9 12 19 7 7 8 6 6 9 6 6 12 1 1 1 7 7 11 6 6 6 11 11 25 9 9 9 10 10 27 2 2 2 8 8 15 7 7 14 8 8 13 3 3 12 4 4 12 15 15 18 16 16 17 5 5 5 13 13 30 17 17 22 18 18 23 20 20 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">32 33 38 8 10 10 9 13 13 12 14 14 7 11 24 11 24 24 11 25 26 25 26 26 10 27 28 27 28 28 8 15 16 15 16 16 14 19 19 13 29 29 12 17 17 12 18 18 18 20 20 17 21 21 13 30 31 30 31 31 22 34 34 23 35 35 23 36 36 22 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">107.6764 106.5433 107.9504 109.9052 112.9026 136.9989 111.2861 108.9742 139.7243 122.7991 106.5492 130.626 113.7428 109.6577 108.9956 102.2126 110.8264 111.2904 101.8562 109.3724 110.4276 112.4285 114.0271 108.5352 106.8674 106.4689 112.5028 110.4987 111.9086 108.4636 112.9248 106.4351 109.2748 112.8948 111.5963 103.1417 106.0972 124.3771 129.5112 108.4511 125.1354 126.3983 126.2909 126.0429 107.6579 124.2392 127.3039 108.3949 110.5838 128.3093 121.0954 109.9299 128.9272 121.1409 111.4543 102.593 109.9362 112.7867 111.3852 108.3073 117.9541 120.341 121.7037 117.9239 120.4789 121.5972 120.9526 119.7824 119.2645 120.9322 119.8 119.2675</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-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 =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-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 =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="114">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">32 32 32 33 33 33 38 38 38 8 8 10 10 7 7 10 10 7 7 7 8 8 8 6 6 6 13 13 13 6 6 9 9 6 6 6 14 14 14 6 6 12 12 1 1 1 7 7 7 24 24 24 6 6 6 25 25 25 26 26 26 2 2 8 8 16 16 2 2 8 8 15 15 7 7 19 19 7 7 7 14 14 14 3 3 12 12 4 4 12 12 15 15 20 20 15 15 18 18 16 16 17 17 17 17 34 34 18 18 35 35 20 20 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">1 1 1 2 2 2 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">9 9 9 12 12 12 19 19 19 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 13 13 13 13 12 12 12 12 12 12 14 14 14 14 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 14 14 14 14 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">7 11 24 8 15 16 13 30 31 9 13 9 13 12 14 12 14 11 25 26 11 25 26 1 11 24 1 11 24 14 19 14 19 2 15 16 2 15 16 13 29 13 29 10 27 28 10 27 28 10 27 28 9 27 28 9 27 28 9 27 28 3 17 3 17 3 17 4 18 4 18 4 18 8 29 8 29 5 30 31 5 30 31 18 20 18 20 17 21 17 21 16 21 16 21 22 34 22 34 23 35 23 35 23 36 23 36 22 37 22 37 21 37 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">-42.3377 -156.074 81.8704 -64.1149 171.4722 60.723 -61.4034 177.6536 62.604 -179.6329 1.5097 -3.8058 177.3368 -179.8631 -1.5262 5.7773 -175.8858 16.1353 -103.0123 137.612 -169.6224 71.23 -48.1457 -128.4866 -10.3733 108.2993 49.8419 167.9551 -73.3723 -0.8587 177.8732 -179.2117 -0.4798 -54.8374 65.9642 -178.4025 127.2633 -111.9351 3.6982 0.968 179.6239 179.1261 -2.218 140.8471 22.7337 -95.9475 19.8654 -98.248 143.0707 -98.4783 143.4083 24.7271 -21.8069 93.6366 -145.3803 95.1504 -149.4061 -28.423 -140.7573 -25.3138 95.6693 60.6902 -120.3079 -63.7412 115.2607 175.6693 -5.3287 -59.5561 117.7595 66.0521 -116.6323 -172.4756 4.84 -0.0829 -178.7173 -178.7263 2.6394 -49.6208 65.1617 -172.8056 128.7999 -116.4176 5.6151 -176.9018 1.8594 4.0931 -177.1457 174.5679 -4.9212 -2.6421 177.8688 -0.9259 178.6098 -179.7908 -0.2551 -178.6213 1.0047 0.0244 179.6504 179.8123 -0.1932 0.3734 -179.6321 0.0743 179.8104 -179.5463 0.1897 -0.274 179.9197 179.7317 -0.0747 0.0532 179.8606 -179.6842</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="-4.127732"
                                 y3="2.285958"
                                 z3="-0.76995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.977156"
                                 y3="-1.476036"
                                 z3="-1.88901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.527357"
                                 y3="1.406469"
                                 z3="-1.667668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.268401"
                                 y3="-2.65496"
                                 z3="0.845441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.224967"
                                 y3="1.009471"
                                 z3="1.925982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.42424"
                                 y3="0.255333"
                                 z3="-1.159543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.677386"
                                 y3="0.347179"
                                 z3="-0.562811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.558414"
                                 y3="-0.44519"
                                 z3="-0.321778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.624219"
                                 y3="1.121703"
                                 z3="-1.428695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.334744"
                                 y3="0.954849"
                                 z3="-2.462402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.730225"
                                 y3="1.61532"
                                 z3="-2.606751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.849058"
                                 y3="-0.753178"
                                 z3="-0.66885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.619576"
                                 y3="-0.279001"
                                 z3="0.687666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.298095"
                                 y3="-0.784375"
                                 z3="0.831154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.728632"
                                 y3="0.534208"
                                 z3="-0.870502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.585216"
                                 y3="-1.565507"
                                 z3="0.457965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.829405"
                                 y3="0.455683"
                                 z3="0.134658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.746728"
                                 y3="-0.736677"
                                 z3="0.89375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.735168"
                                 y3="-0.326911"
                                 z3="1.66416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.83911"
                                 y3="1.377135"
                                 z3="0.363651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.672854"
                                 y3="-1.015051"
                                 z3="1.88627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.780752"
                                 y3="1.095813"
                                 z3="1.373122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.698963"
                                 y3="-0.078509"
                                 z3="2.12089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.494885"
                                 y3="0.520948"
                                 z3="-1.767547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.115215"
                                 y3="0.234229"
                                 z3="-3.277677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.503763"
                                 y3="1.69932"
                                 z3="-2.449173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.655399"
                                 y3="2.720861"
                                 z3="-2.549987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.188547"
                                 y3="1.380001"
                                 z3="-3.579037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.927924"
                                 y3="-1.345726"
                                 z3="1.667401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.63492"
                                 y3="-0.834998"
                                 z3="1.26148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.447315"
                                 y3="-0.792152"
                                 z3="2.624492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.389448"
                                 y3="2.051619"
                                 z3="0.168647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.382243"
                                 y3="-2.270129"
                                 z3="-1.865894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.902597"
                                 y3="2.29483"
                                 z3="-0.223656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.609196"
                                 y3="-1.935852"
                                 z3="2.468418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.583312"
                                 y3="1.809409"
                                 z3="1.567268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.437746"
                                 y3="-0.28069"
                                 z3="2.898289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.500443"
                                 y3="1.561506"
                                 z3="2.292726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                        </bondArray>
                        <formula concise="C17H15NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.1855999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H15NO5/c19-8-9-7-13(18-6-5-12(20)14(9)18)17(23)15(21)10-3-1-2-4-11(10)16(17)22/h1-4,7,12,19-20,23H,5-6,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,21,11,10,14,19,13,17,18,9,8,7,15,16,12,6,5,1,3,4,2/E:(1,2)(3,4)(10,11)(15,16)(21,22)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:38OOO1O1ONC3C3CCCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s6;s9s10;s2s8;s7;s8s13;s3s12;s4s12;s15;s16s17;s5s13;s17;s18;s20;s21s22;s9;s10;s10;s11;s11;s14;s19;s19;s1;s2;s20;s21;s22;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 6.439315 0.000000 5.793050 2.942881 0.000000 7.492690 2.991974 4.783093 0.000000 2.984447 6.913320 6.794200 6.691242 0.000000 3.403541 3.049010 3.208618 4.442981 4.234768 0.000000 2.430077 4.294018 4.474670 5.154149 3.004618 1.391007 0.000000 4.516642 2.424218 3.096854 3.095600 4.540052 1.393642 2.275080 0.000000 1.429322 5.304035 5.164972 6.585788 3.409890 2.379695 1.498711 3.616570 0.000000 3.526617 3.403360 3.004527 5.545170 5.254930 1.481477 2.404245 2.673026 2.517556 0.000000 2.403460 4.880195 4.364917 6.792785 4.811130 2.376883 2.405964 3.766108 1.559070 1.550621 0.000000 5.832239 1.423981 2.474228 2.466921 5.965385 2.534908 3.695651 1.481990 4.909455 3.301996 4.709194 0.000000 3.313336 4.583518 5.058207 4.559215 2.402263 2.264182 1.399691 2.301083 2.729517 3.618854 3.801826 3.754517 0.000000 4.471837 3.613095 4.362005 3.175877 3.603209 2.249395 2.264066 1.411179 3.761769 3.724749 4.430431 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4923352 0.1626038 0.1487197</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-14.05163 -10.00780 -10.00615 -9.98008 -9.95458 -9.95271 -9.94175 -9.94137 -9.94134 -9.94105 -9.93954 -9.93941 -9.93646 -9.93386 -9.92639 -9.90012 -9.89793 -9.89697 -1.01436 -1.00860 -0.96143 -0.95012 -0.92714 -0.90844 -0.82941 -0.76431 -0.75395 -0.71935 -0.71756 -0.68500 -0.65187 -0.64500 -0.61009 -0.60726 -0.58006 -0.54991 -0.53843 -0.52954 -0.52127 -0.50690 -0.48724 -0.46999 -0.45943 -0.45488 -0.44567 -0.44060 -0.42741 -0.41903 -0.41252 -0.40452 -0.40100 -0.39915 -0.39319 -0.38776 -0.38515 -0.38109 -0.37410 -0.36317 -0.35457 -0.35084 -0.34669 -0.33913 -0.33498 -0.32499 -0.31454 -0.29687 -0.28865 -0.27553 -0.26738 -0.26508 -0.26336 -0.23628 -0.23214 -0.21486 -0.20842 -0.20376 -0.18763</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="178">-0.12050 -0.10662 -0.03485 -0.02066 -0.01144 0.01152 0.04300 0.05554 0.07848 0.08281 0.08708 0.09784 0.10095 0.10365 0.10679 0.11353 0.11733 0.12425 0.13405 0.13485 0.13759 0.14536 0.14816 0.15954 0.16026 0.16540 0.17966 0.18292 0.18760 0.19410 0.19958 0.20872 0.21847 0.22263 0.22847 0.23314 0.23836 0.24148 0.25024 0.26127 0.26517 0.27064 0.27555 0.28130 0.28801 0.28944 0.29077 0.29698 0.30450 0.30682 0.31237 0.31696 0.31981 0.32987 0.33734 0.34085 0.34630 0.34936 0.35862 0.36110 0.36556 0.36830 0.37437 0.38749 0.39868 0.40571 0.40873 0.41734 0.42485 0.43158 0.43342 0.43651 0.44213 0.44506 0.45273 0.46196 0.48912 0.49113 0.49167 0.49794 0.50843 0.51788 0.53731 0.54607 0.54956 0.56350 0.57096 0.58447 0.59604 0.60031 0.60460 0.61389 0.62325 0.65504 0.65918 0.66305 0.67323 0.68080 0.71352 0.71836 0.73347 0.73870 0.75059 0.76303 0.79360 0.79479 0.81504 0.81969 0.83668 0.83989 0.85170 0.85435 0.86980 0.88375 0.90020 0.91093 0.91512 0.93648 0.95074 0.95698 0.96405 0.96626 0.97264 0.99043 0.99816 1.00912 1.02365 1.05410 1.07746 1.08409 1.09897 1.10062 1.11763 1.12281 1.14530 1.15084 1.17407 1.17503 1.18230 1.20328 1.22300 1.25364 1.26690 1.27450 1.28787 1.33304 1.39310 1.44162 1.46448 1.53560 1.62982 1.66106 1.74305 1.76177 1.78751 22.26550 22.39312 22.48238 22.52871 22.53885 22.55786 22.57802 22.58279 22.61223 22.63043 22.66008 22.67228 22.67767 22.68695 22.72018 22.77761 22.80144 31.53615 41.47373 41.52271 41.53786 41.55514 41.55840</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="260">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="260">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                     <matrix cols="260"
                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="260">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="260">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="260">1.13230 0.85949 0.94175 0.90447 1.29786 1.09717 1.06382 0.48616 0.38973 0.28651 1.13231 0.85944 0.94234 0.92128 1.25336 1.09448 1.10753 0.43597 0.31441 0.36187 1.13243 0.85919 0.97558 0.83567 1.21818 1.12449 1.06803 0.37910 0.26841 0.27090 1.13244 0.85918 0.97602 0.83990 1.20967 1.08066 1.11729 0.36397 0.20706 0.33512 1.13230 0.85955 0.94292 0.89481 1.16141 0.99988 1.29605 0.39806 0.24929 0.51124 1.15925 0.83089 0.83295 0.71831 0.99670 1.06678 1.00945 0.14282 0.32399 0.17863 1.17435 0.81387 0.75878 0.35171 0.81430 0.87404 0.89587 -0.03160 0.14012 0.00527 1.17424 0.81405 0.74609 0.31133 0.87275 0.86877 0.87220 -0.14756 0.15154 0.02484 1.17437 0.81406 0.73858 0.59977 0.91975 0.79837 0.85657 0.20204 0.06033 0.05711 1.17432 0.81423 0.73409 0.64423 0.93911 0.90419 0.79033 0.09657 0.18247 0.09360 1.17428 0.81417 0.72600 0.63657 0.83714 0.92878 0.90401 0.06691 0.21804 0.17152 1.17430 0.81369 0.72286 0.66210 0.91779 0.86293 0.79211 0.10199 0.07611 0.01670 1.17424 0.81399 0.74479 0.36393 0.90203 0.85974 0.88617 -0.12504 0.16469 -0.05049 1.17429 0.81400 0.74288 0.58691 0.89024 0.84821 0.90885 0.10437 0.25275 0.24959 1.17455 0.81353 0.79073 0.33867 0.84402 0.85403 0.79895 0.16523 0.11793 0.09721 1.17454 0.81357 0.78893 0.32696 0.85450 0.85279 0.79288 0.14536 0.10138 0.20404 1.17433 0.81369 0.75675 0.45928 0.87409 0.89894 0.85140 0.04765 -0.12593 0.01992 1.17433 0.81371 0.75677 0.45285 0.87217 0.88869 0.86439 0.03942 -0.14366 0.01390 1.17433 0.81416 0.73940 0.67300 0.93647 0.73809 0.94394 0.19596 0.06962 0.20690 1.17436 0.81397 0.75538 0.55730 0.86085 0.91405 0.84998 0.10103 0.18403 0.16948 1.17436 0.81397 0.75543 0.55260 0.85828 0.91232 0.85539 0.09924 0.20150 0.16101 1.17441 0.81410 0.76005 0.52148 0.87727 0.89567 0.83711 0.16074 0.08770 0.08363 1.17441 0.81410 0.75990 0.52125 0.87333 0.88099 0.85575 0.14318 0.01282 0.17813 0.51730 0.25521 0.51164 0.24926 0.50302 0.21671 0.50552 0.23187 0.51608 0.25442 0.52094 0.19676 0.51292 0.26363 0.51699 0.26882 0.46692 0.16826 0.47957 0.15905 0.51273 0.20983 0.51318 0.20902 0.51612 0.23907 0.51620 0.23893 0.48976 0.16136</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.7099 -0.3443 2.4562</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4626</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-125.4914 -139.8225 -123.7651</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">15.1361 13.6659 4.5925</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.2016 -10.1295 5.9279 15.1361 13.6659 4.5925</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">173.2348 -43.4509 31.0084 24.6243 -44.8748 56.4269 -7.5658 -21.1444 10.1610 -8.3345</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6729.7856 -1378.4189 -1734.0823 779.1089 -130.0264 474.6714 320.8058 -375.8681 211.5610 -1415.5017 -1342.1263 -488.7385 98.0200 -201.2187 92.9486</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.287273"
                                 y3="2.244721"
                                 z3="-0.735639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.977964"
                                 y3="-1.45324"
                                 z3="-2.057137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.594967"
                                 y3="1.47599"
                                 z3="-1.713046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.329231"
                                 y3="-2.753982"
                                 z3="0.655425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.278157"
                                 y3="1.132241"
                                 z3="1.908109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.421748"
                                 y3="0.252912"
                                 z3="-1.181855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.644707"
                                 y3="0.378393"
                                 z3="-0.553119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.532371"
                                 y3="-0.448482"
                                 z3="-0.358838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.631726"
                                 y3="1.123393"
                                 z3="-1.418365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.423884"
                                 y3="0.797613"
                                 z3="-2.566168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.720459"
                                 y3="1.667023"
                                 z3="-2.566742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.882023"
                                 y3="-0.74602"
                                 z3="-0.758847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.567259"
                                 y3="-0.215487"
                                 z3="0.722036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.231694"
                                 y3="-0.734533"
                                 z3="0.839588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.762139"
                                 y3="0.543009"
                                 z3="-0.890269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.626882"
                                 y3="-1.5745"
                                 z3="0.335851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.82246"
                                 y3="0.475255"
                                 z3="0.155736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.752927"
                                 y3="-0.756647"
                                 z3="0.857866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.690659"
                                 y3="-0.234182"
                                 z3="1.718306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.812214"
                                 y3="1.431978"
                                 z3="0.460141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.674598"
                                 y3="-1.066978"
                                 z3="1.879562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.73509"
                                 y3="1.127135"
                                 z3="1.486723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.66669"
                                 y3="-0.109042"
                                 z3="2.189411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.410369"
                                 y3="0.434677"
                                 z3="-1.812639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.475671"
                                 y3="-0.037217"
                                 z3="-3.288535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.502544"
                                 y3="1.367444"
                                 z3="-2.755875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.483994"
                                 y3="2.713623"
                                 z3="-2.309543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.223816"
                                 y3="1.653726"
                                 z3="-3.54649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.821909"
                                 y3="-1.278421"
                                 z3="1.690218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.557716"
                                 y3="-0.823072"
                                 z3="1.373649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.359115"
                                 y3="-0.641237"
                                 z3="2.692959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.527639"
                                 y3="1.939088"
                                 z3="0.191922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.537841"
                                 y3="-2.337028"
                                 z3="-1.931619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.857952"
                                 y3="2.375289"
                                 z3="-0.092888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.614656"
                                 y3="-2.022495"
                                 z3="2.409788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.518419"
                                 y3="1.847653"
                                 z3="1.74572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.397284"
                                 y3="-0.317661"
                                 z3="2.978414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.564528"
                                 y3="1.725964"
                                 z3="2.258689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                        </bondArray>
                        <formula concise="C17H15NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.1855999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H15NO5/c19-8-9-7-13(18-6-5-12(20)14(9)18)17(23)15(21)10-3-1-2-4-11(10)16(17)22/h1-4,7,12,19-20,23H,5-6,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,21,11,10,14,19,13,17,18,9,8,7,15,16,12,6,5,1,3,4,2/E:(1,2)(3,4)(10,11)(15,16)(21,22)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:38OOO1O1ONC3C3CCCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s6;s9s10;s2s8;s7;s8s13;s3s12;s4s12;s15;s16s17;s5s13;s17;s18;s20;s21s22;s9;s10;s10;s11;s11;s14;s19;s19;s1;s2;s20;s21;s22;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 6.568408 0.000000 6.012239 3.013218 0.000000 7.646385 3.028747 4.855197 0.000000 2.868292 7.073520 6.908293 6.936479 0.000000 3.518188 3.071757 3.298281 4.470447 4.298857 0.000000 2.492893 4.329052 4.530451 5.202358 3.048621 1.380827 0.000000 4.636228 2.484928 3.172230 3.132032 4.654960 1.400107 2.276714 0.000000 1.467390 5.319427 5.246854 6.629158 3.388714 2.386980 1.509266 3.633096 0.000000 3.693772 3.330814 3.209591 5.529206 5.317707 1.487624 2.391343 2.686978 2.509611 0.000000 2.478221 4.865600 4.403202 6.806440 4.768303 2.367334 2.391858 3.760043 1.563557 1.561083 0.000000 5.972159 1.481527 2.521133 2.496412 6.104750 2.546401 3.707351 1.499682 4.929867 3.311558 4.697779 0.000000 3.337047 4.671663 5.110269 4.650917 2.479982 2.270769 1.408798 2.315890 2.739891 3.625736 3.792542 3.791045 0.000000 4.549050 3.713508 4.403676 3.266562 3.729279 2.257742 2.274828 1.416722 3.782908 3.739462 4.425717 2.650080 1.437693 0.000000 6.286106 2.441623 1.255134 3.666978 6.683061 3.210346 4.422789 2.555436 5.450643 3.608906 4.916061 1.566356 4.681724 3.686130 0.000000 7.121220 2.482375 3.674845 1.257737 6.683407 3.864843 4.780223 2.532367 6.165133 4.832784 6.150763 1.561909 4.425707 3.021714 2.450614 0.000000 7.380641 3.466708 2.449603 3.592687 7.343106 4.455546 5.513780 3.517524 6.674908 5.054118 6.289368 2.468455 5.463231 4.285721 1.490972 2.379779 0.000000 7.817409 3.483242 3.596544 2.461146 7.355750 4.754743 5.693299 3.516891 7.034172 5.620096 6.896381 2.472682 5.349364 3.984725 2.393061 1.486392 1.419650 0.000000 3.538750 6.126671 6.529679 5.716502 1.499431 3.714316 2.574613 3.786190 3.418360 4.955762 4.787223 5.225675 1.501642 2.658760 6.094399 5.655429 6.735403 6.521743 0.000000 8.227523 4.763837 3.104974 4.870894 8.224388 5.610767 6.620315 4.804402 7.683505 6.080928 7.203685 3.849107 6.593968 5.502614 2.610877 3.718876 1.409820 2.463809 7.787951 0.000000 9.010994 4.787341 4.868099 3.137713 8.251285 6.089920 6.923919 4.805369 8.310019 7.016818 8.254764 3.855217 6.405130 5.026308 3.731156 2.614147 2.464995 1.410548 7.413944 2.877234 0.000000 9.359002 5.773498 4.496731 5.230106 9.023093 6.766996 7.693047 5.799553 8.856814 7.380208 8.503368 4.837088 7.464026 6.283877 3.850939 4.276014 2.419634 2.805899 8.538153 1.413683 2.468420 0.000000 9.709251 5.783315 5.213154 4.526307 9.034943 6.968897 7.824039 5.799916 9.132286 7.780272 8.963557 4.839594 7.382042 6.083107 4.283225 3.850154 2.806853 2.419688 8.371552 2.468856 1.413469 1.423581 0.000000 2.109820 5.714729 6.095761 7.014405 3.787881 3.059866 2.169590 4.234663 1.111785 3.101390 2.223318 5.523941 3.200678 4.301782 6.241983 6.715742 7.495996 7.737161 3.665095 8.589005 9.014100 9.747036 9.935040 0.000000 4.430533 3.088978 3.768392 5.550054 6.018860 2.127248 3.003644 3.105169 3.081092 1.105186 2.230452 3.529935 4.160291 4.193706 4.070842 5.012509 5.531687 5.965841 5.478451 6.646264 7.368507 7.920376 8.230531 3.318645 0.000000 4.378943 3.261349 2.344957 5.654955 6.005275 2.136506 3.227882 3.007368 3.411785 1.099802 2.246033 3.220539 4.343338 4.228158 3.047781 4.769514 4.508783 5.307446 5.722550 5.381826 6.697925 6.744642 7.304577 4.126844 1.789909 0.000000 2.439028 5.423247 4.304122 7.295644 4.848544 2.907773 2.926457 4.196783 2.154139 2.204718 1.103376 5.069897 4.216288 4.834776 4.975495 6.502723 6.264690 7.035666 5.135091 6.996856 8.352832 8.309257 8.907318 3.025132 3.089055 2.436710 0.000000 3.062858 5.433817 5.158855 7.603566 5.579986 3.286523 3.304863 4.671647 2.230821 2.221198 1.101568 5.512499 4.705884 5.376803 5.757513 7.001664 7.186984 7.805749 5.612506 8.099876 9.188711 9.431581 9.913022 2.429039 2.445781 2.848220 1.789066 0.000000 5.505094 4.160861 5.001027 2.806328 4.219529 3.309621 3.331694 2.229633 4.829811 4.773794 5.513787 3.030636 2.261295 1.089638 4.080910 2.813992 4.325672 3.707359 3.053024 5.507672 4.505456 6.058741 5.633946 5.299222 5.172618 5.183661 5.890419 6.464500 0.000000 3.732773 6.543024 7.257333 6.237019 2.046229 4.186005 2.969101 4.398322 3.527255 5.288637 5.010267 5.843307 2.180752 3.369790 6.850699 6.315927 7.591836 7.329117 1.103344 8.716392 8.251451 9.495912 9.287894 3.428713 5.643805 6.188357 5.511301 5.667592 3.776747 0.000000 4.576627 6.483286 6.959774 5.531349 2.146125 4.423468 3.476643 4.164265 4.482323 5.785656 5.779308 5.469295 2.166295 2.823049 6.361541 5.593488 6.774653 6.382629 1.107052 7.791769 7.093377 8.372473 8.059177 4.750067 6.300037 6.471830 6.086538 6.649503 2.801590 1.791727 0.000000 1.005761 6.846738 6.428815 7.519486 1.912732 3.791703 2.556617 4.686789 2.015203 4.306195 3.309100 6.113772 2.960794 4.293131 6.533107 7.088311 7.494537 7.792119 2.784509 8.359561 8.897262 9.387967 9.629148 2.509037 5.033276 5.021720 3.321703 3.969523 5.131247 3.004483 3.778719 0.000000 6.760512 0.995260 3.962878 2.737324 7.069172 3.333156 4.404814 2.680597 5.442723 3.751932 5.201185 2.006281 4.602660 3.657709 3.298170 2.628475 4.181564 3.896850 5.968595 5.536013 5.096800 6.426694 6.244534 5.672855 3.344336 3.935088 5.897744 5.716992 4.010895 6.259519 6.280820 6.960869 0.000000 8.171589 5.177861 2.924851 5.767480 8.470267 5.793580 6.817916 5.226792 7.708399 6.041851 7.063787 4.363740 6.975641 6.036970 2.895773 4.556570 2.178115 3.454568 8.189707 1.094426 3.971572 2.196003 3.469128 8.665371 6.669324 5.207799 6.726687 7.911983 6.199207 9.121608 8.303399 8.401758 6.050620 0.000000 9.515426 5.218200 5.772027 2.972547 8.514725 6.591111 7.329577 5.228828 8.778463 7.622337 8.860704 4.374577 6.658068 5.254663 4.572089 2.907432 3.456455 2.180231 7.552737 3.971591 1.094415 3.468081 2.194685 9.395084 7.894532 7.424762 9.049664 9.785528 4.555714 8.324655 7.114882 9.322556 5.330435 5.065874 0.000000 10.122569 6.780365 5.243536 6.317681 9.824006 7.699339 8.606975 6.805400 9.708818 8.239571 9.301025 5.873344 8.407299 7.283735 4.770763 5.370561 3.417561 3.901104 9.441499 2.176381 3.451473 1.095368 2.179670 10.641393 8.821210 7.533057 9.012973 10.221144 7.069312 10.430710 9.268357 10.165920 7.472653 2.532988 4.363868 0.000000 10.684130 6.795345 6.299571 5.280246 9.841846 8.008283 8.810780 6.805526 10.145508 8.860844 10.029231 5.876921 8.278625 6.977945 5.377894 4.772706 3.902044 3.417903 9.175269 3.451867 2.176373 2.179697 1.095361 10.941218 9.305418 8.398191 9.963219 10.990183 6.423462 10.096175 8.767024 10.552799 7.197254 4.365137 2.531315 2.494553 0.000000 3.123695 7.026231 6.515946 6.825632 0.992310 4.312624 3.250890 4.557811 3.726706 5.359425 4.899052 5.915069 2.669284 3.675596 6.299897 6.445239 6.839613 6.930794 2.037179 7.598521 7.768476 8.356924 8.433563 4.354145 6.184159 5.886437 4.797058 5.815618 4.107487 2.875292 2.415456 2.290095 7.134145 7.813114 8.100275 9.098234 9.220004 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4781663 0.1596828 0.1478437</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= 250 250 250 251 251 MxSgAt= 38 MxSgA2= 38.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 14196 NPrTT= 73681 LenC2= 12317 LenP2D= 39470.</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= 260 RedAO= T EigKep= 4.78D-04 NBF= 260</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</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= 251 251 251 252 252 MxSgAt= 38 MxSgA2= 38.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1085.89189257489</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.00953267814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117640103249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.16135321120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.151820533069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1085.27335491240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.887998298799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.19545406305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.922099150644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.27726273450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081808671446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.27949053935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002227804858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.27974547726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000254937911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.27975962186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014144591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.27976312755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003505691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.27984454261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081415065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.27984509647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000553854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.27984511167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.27984540119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000289527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.27984542597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.27984542661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.27984542680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.27984542687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.27984542680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000070</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">-1086.27984543</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.082334602969e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.389733473513e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.295635334055e+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=584753621.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      224546 IEndB=      224546 NGot=   939524096 MDV=   363660136</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   363660136 LenY=   363592095</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=  33930 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.45959195e+00 -1.35446218e-01 9.66346782e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012344380 0.024502456 0.018249564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001783748 -0.017084045 -0.031583045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009576640 0.061761040 -0.054861241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021690842 -0.079338904 0.027476733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018817107 0.025417968 0.002298682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006448415 0.003593972 0.001640479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009696912 -0.002900220 -0.012301589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002993605 -0.000794154 0.005403067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001427052 -0.006114029 -0.005407033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011002448 0.003479997 -0.006479860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003203524 0.001963191 -0.007218611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003183103 0.008870872 0.014810254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000178059 -0.005732969 -0.000333665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002929525 0.002948427 -0.004658962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013035787 -0.062940996 0.058808411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018462721 0.084245271 -0.025791937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010705462 -0.006736169 -0.003102396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008906100 -0.000117942 -0.009943113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006060084 -0.014068337 -0.000427324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008956299 0.012657046 -0.000637547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008438129 -0.006955109 0.011474100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005040149 0.015595932 -0.006758419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002789875 -0.012872256 0.011799483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003434544 -0.004091439 -0.002441229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000275043 0.000855850 0.003660889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007431561 -0.007881454 0.000477116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001596508 -0.005136332 0.003402460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000016379 -0.001624218 -0.001697644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004718918 -0.006282406 0.008541280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003818582 -0.002390962 0.002527159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002023728 -0.005928990 -0.001583493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000842694 -0.001504930 -0.001706461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000429090 -0.000314328 0.000685484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000333170 0.001821139 -0.001557809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000476605 -0.002198564 0.001016951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002360247 0.001387918 0.000895021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002187966 0.000070683 0.001906557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006144598 0.003836992 0.003417688</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.084245271</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017959418</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.29963012681</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.29972824194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098115131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.29971401345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000014228484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.29973126541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017251962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.29971793524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013330176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.29971820362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000268376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.29971843611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000232496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.29971876509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000328976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.29971881803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.29971881875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.29971881903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.29971881910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.29971881912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1086.29971882</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.081265725334e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.353328103414e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.278035380512e+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=584753621.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      224546 IEndB=      224546 NGot=   939524096 MDV=   363660136</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   363660136 LenY=   363592095</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=  33930 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="260">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                     <array dataType="xsd:string" dictRef="x:label" size="260">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="260">-18.785501 -18.782418 -18.780831 -18.778724 -18.734625 -14.053753 -10.013308 -10.012756 -9.991922 -9.958905 -9.956565 -9.951492 -9.950999 -9.949884 -9.949605 -9.947949 -9.947056 -9.942982 -9.936844 -9.930299 -9.906562 -9.904798 -9.900914 -0.984789 -0.975811 -0.944520 -0.938838 -0.921664 -0.900608 -0.829200 -0.768639 -0.755750 -0.719822 -0.718212 -0.687541 -0.652867 -0.645758 -0.614056 -0.608681 -0.580318 -0.549140 -0.539823 -0.530554 -0.519448 -0.501606 -0.482340 -0.469244 -0.457518 -0.449975 -0.446664 -0.439490 -0.428016 -0.421136 -0.410688 -0.399496 -0.397878 -0.396714 -0.391170 -0.384253 -0.380688 -0.378159 -0.365903 -0.359537 -0.358403 -0.350351 -0.341208 -0.339900 -0.331663 -0.326760 -0.314978 -0.303266 -0.297474 -0.275984 -0.268115 -0.266718 -0.260158 -0.239031 -0.231965 -0.219692 -0.214686 -0.202617 -0.190714 -0.132763 -0.116367 -0.044969 -0.031846 -0.016710 0.003199 0.039493 0.052038 0.076572 0.079952 0.080989 0.087521 0.093194 0.098495 0.102899 0.106072 0.113006 0.120869 0.125196 0.127377 0.133782 0.136923 0.144642 0.148299 0.156806 0.169572 0.172146 0.180058 0.182806 0.185532 0.191566 0.200835 0.208134 0.213520 0.216940 0.222926 0.230106 0.234700 0.241996 0.249548 0.256279 0.260810 0.270541 0.272415 0.279152 0.280969 0.287665 0.292259 0.296713 0.303757 0.306864 0.309461 0.314129 0.317987 0.330891 0.333983 0.339095 0.343346 0.353628 0.356238 0.358580 0.363800 0.371145 0.376100 0.386580 0.400877 0.404741 0.410268 0.420753 0.421600 0.424402 0.432318 0.437921 0.439235 0.441257 0.454729 0.472555 0.482871 0.489930 0.492733 0.500001 0.506117 0.519700 0.527224 0.535780 0.552375 0.577515 0.580556 0.582967 0.588919 0.594728 0.601743 0.618048 0.638155 0.653641 0.659045 0.661800 0.690146 0.703147 0.706103 0.719519 0.733013 0.750775 0.759812 0.779060 0.798341 0.802595 0.815242 0.825406 0.833130 0.836393 0.858917 0.866030 0.883888 0.898918 0.911845 0.914975 0.931056 0.947216 0.950071 0.957788 0.959161 0.967861 0.983703 0.989676 1.007208 1.014027 1.065223 1.073091 1.084238 1.094176 1.099901 1.111013 1.117440 1.143899 1.153433 1.161090 1.168974 1.178334 1.203182 1.214575 1.226771 1.263241 1.271692 1.288048 1.322996 1.380200 1.428099 1.443558 1.520269 1.610658 1.668657 1.733094 1.744346 1.763457 22.259784 22.392969 22.472618 22.527055 22.540871 22.542280 22.561062 22.580898 22.602347 22.621565 22.649943 22.663015 22.668093 22.673816 22.702607 22.754888 22.788788 31.536081 41.460035 41.516991 41.522534 41.550951 41.558936</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="260">29.116572 29.116507 29.117686 29.119211 29.118103 22.044054 15.953464 15.953757 15.956656 15.959180 15.959934 15.951297 15.951010 15.956035 15.955934 15.954538 15.954473 15.954914 15.958051 15.952468 15.954005 15.954291 15.956686 2.522967 2.681918 2.562530 2.504649 1.991010 2.443673 1.557054 1.592017 1.522215 1.664275 1.728647 1.712977 1.651596 1.663957 1.765518 1.626966 1.681785 1.450986 1.480159 1.577634 1.452937 1.603528 1.513626 1.440520 1.394444 1.387385 1.662974 1.472324 1.508325 1.251934 1.487942 1.595835 1.411489 1.900022 1.403672 1.453754 1.990409 1.438790 1.649061 1.655318 1.537869 1.317935 1.509450 1.539944 1.522215 1.584891 2.113760 1.367237 1.904607 2.008171 1.461793 1.279122 2.262218 2.289960 2.352256 2.118075 1.717400 2.271073 1.549235 1.877693 1.737093 1.805913 1.733782 1.857387 1.736605 1.486772 1.558479 1.572055 1.461051 1.439701 1.837149 1.764352 1.330188 1.197379 1.432604 1.379480 1.509411 1.605915 1.392431 1.847126 1.728845 1.899543 1.565810 1.328816 1.708098 1.548381 1.679163 1.657187 1.873833 1.575674 1.378840 1.484814 1.632659 1.334454 1.664195 1.944428 1.333547 1.583412 1.579360 1.557468 1.586385 1.801967 1.545936 1.945864 1.654382 1.481898 1.615970 1.734301 1.778343 1.636086 1.829881 1.743498 1.962429 2.054497 1.846797 1.946951 2.098292 1.859515 1.797766 1.841041 1.725975 1.788860 1.828823 1.909502 2.367575 1.786170 1.921050 2.414703 1.885293 1.943917 1.666806 1.887023 1.999785 1.938184 1.774351 2.137820 2.340043 1.745487 1.953232 2.456052 2.272919 2.651758 2.283358 2.174097 2.959330 2.332967 2.215380 2.293373 2.722660 2.511502 2.344985 2.421601 2.123929 2.389902 2.340204 2.341811 2.395861 2.578200 2.635100 2.332608 2.475672 2.264335 2.456252 2.588592 2.528956 2.582560 2.672501 2.748550 2.720373 3.006387 2.845163 2.739878 2.936100 2.776431 2.907865 2.912018 2.860274 2.820732 2.924700 2.881271 2.916487 2.792887 2.916807 2.926718 2.957751 2.777011 2.829596 2.851845 2.730392 2.742978 2.808350 2.819746 2.776222 2.759045 2.756122 2.753739 2.976062 2.834466 2.976306 2.857241 2.992509 2.744577 2.980595 2.855540 3.234988 2.995717 2.945014 3.105178 4.209103 4.749966 5.132640 5.118972 5.141154 4.908098 57.413302 57.412790 57.411100 57.414863 57.409532 57.404864 57.413325 57.401477 57.398682 57.397836 57.392212 57.393673 57.382637 57.387469 57.402434 57.385336 57.390516 80.073067 105.851631 105.847262 105.842201 105.840884 105.846223</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.081265725334D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5851.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-21T11:42:21.000+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="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.459283 -0.422996 -0.131987 -0.121303 -0.445512 -0.259774 0.203309 0.311750 -0.220953 -0.373137 -0.477425 -0.140587 0.265933 -0.572086 0.005159 -0.054934 0.229884 0.267424 -0.491867 -0.380421 -0.384104 -0.212164 -0.213859 0.227487 0.239099 0.280276 0.262608 0.229506 0.282303 0.223450 0.214193 0.364827 0.361382 0.277445 0.277795 0.244806 0.244872 0.348883</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="77">-14.05375 -10.01331 -10.01276 -9.99192 -9.95891 -9.95657 -9.95149 -9.95100 -9.94988 -9.94960 -9.94795 -9.94706 -9.94298 -9.93684 -9.93030 -9.90656 -9.90480 -9.90091 -0.98479 -0.97581 -0.94452 -0.93884 -0.92166 -0.90061 -0.82920 -0.76864 -0.75575 -0.71982 -0.71821 -0.68754 -0.65287 -0.64576 -0.61406 -0.60868 -0.58032 -0.54914 -0.53982 -0.53055 -0.51945 -0.50161 -0.48234 -0.46924 -0.45752 -0.44997 -0.44666 -0.43949 -0.42802 -0.42114 -0.41069 -0.39950 -0.39788 -0.39671 -0.39117 -0.38425 -0.38069 -0.37816 -0.36590 -0.35954 -0.35840 -0.35035 -0.34121 -0.33990 -0.33166 -0.32676 -0.31498 -0.30327 -0.29747 -0.27598 -0.26811 -0.26672 -0.26016 -0.23903 -0.23196 -0.21969 -0.21469 -0.20262 -0.19071</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="260">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="260">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="260">1.13234 0.85946 0.94334 0.91619 1.26916 1.10076 1.06889 0.47386 0.41135 0.29208 1.13240 0.85936 0.94853 0.93544 1.29801 1.05412 1.06813 0.47828 0.28784 0.36745 1.13254 0.85911 0.97940 0.86239 1.20005 1.10126 1.06196 0.39331 0.28500 0.29621 1.13255 0.85910 0.97979 0.86524 1.19101 1.05110 1.11847 0.37994 0.22306 0.36107 1.13238 0.85949 0.94645 0.91104 1.14820 0.98062 1.29816 0.40309 0.25738 0.52539 1.15924 0.83089 0.83193 0.72761 1.00053 1.07518 0.99769 0.13781 0.34296 0.15695 1.17435 0.81390 0.75834 0.36297 0.82010 0.86414 0.89641 -0.03807 0.13778 -0.02480 1.17427 0.81407 0.74598 0.32132 0.85805 0.86711 0.87324 -0.14005 0.15409 -0.00790 1.17441 0.81407 0.73504 0.60077 0.89701 0.80701 0.85295 0.16876 0.09276 0.06117 1.17433 0.81420 0.73566 0.65092 0.94913 0.91461 0.76830 0.13165 0.17259 0.06886 1.17429 0.81418 0.72723 0.63574 0.84022 0.91663 0.90694 0.09362 0.17722 0.18935 1.17437 0.81369 0.72180 0.68332 0.91056 0.85937 0.77604 0.08643 0.06399 0.01013 1.17427 0.81402 0.74163 0.39645 0.89051 0.85824 0.88193 -0.10743 0.17186 -0.04286 1.17432 0.81403 0.74122 0.60258 0.88159 0.84188 0.90563 0.10947 0.25108 0.22741 1.17462 0.81357 0.78971 0.36900 0.82091 0.84441 0.79565 0.17784 0.11045 0.10413 1.17461 0.81359 0.78700 0.36509 0.83497 0.84689 0.78384 0.14776 0.08937 0.22822 1.17436 0.81372 0.75621 0.47613 0.86078 0.90023 0.84780 0.06292 -0.13078 0.01900 1.17435 0.81374 0.75573 0.46691 0.86081 0.89234 0.85941 0.04516 -0.16979 0.02847 1.17439 0.81415 0.73775 0.68936 0.92308 0.72643 0.94309 0.18852 0.08412 0.19888 1.17439 0.81399 0.75607 0.56435 0.84470 0.91858 0.84421 0.10805 0.18072 0.16058 1.17439 0.81400 0.75604 0.55994 0.84382 0.92050 0.84362 0.10599 0.19694 0.15840 1.17445 0.81412 0.76057 0.53486 0.86508 0.89492 0.83019 0.16137 0.07896 0.09192 1.17445 0.81412 0.76017 0.53348 0.86193 0.87986 0.84934 0.14904 0.00341 0.18296 0.51571 0.26525 0.51372 0.24700 0.50839 0.20757 0.50807 0.23484 0.51386 0.25579 0.51362 0.21716 0.51406 0.25290 0.51485 0.26896 0.46317 0.16556 0.47975 0.15962 0.51023 0.20984 0.51084 0.20967 0.51383 0.24263 0.51390 0.24261 0.48470 0.16348</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.467435 -0.429561 -0.171239 -0.161329 -0.462185 -0.260788 0.234865 0.339831 -0.203950 -0.380250 -0.475417 -0.099707 0.221368 -0.549210 -0.000280 -0.071356 0.219619 0.272871 -0.479761 -0.365643 -0.373659 -0.206449 -0.208756 0.219040 0.239285 0.284050 0.257086 0.230352 0.269221 0.233038 0.216191 0.371267 0.360628 0.279934 0.279490 0.243533 0.243487 0.351821</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.60970739e+00 -2.39828234e-01 1.23019489e+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">4.0915 -0.6096 3.1268</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.1854</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-126.6481 -140.8820 -123.8045</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">16.1213 14.8811 5.1846</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.7967 -10.4371 6.6404 16.1213 14.8811 5.1846</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">189.9535 -44.0240 40.4048 27.1266 -54.1508 67.9275 -8.7831 -23.5695 15.0953 -6.8314</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6853.3684 -1420.4690 -1801.0610 858.2577 -127.3772 514.1698 297.4412 -361.4685 178.7605 -1436.8915 -1335.0779 -498.8866 102.5749 -199.4541 100.1398</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">-1086.2997188</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.337E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.065E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.8227701,-7.7597299,4.9369598,11.9857694,11.0637055,3.8546592</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H15N1O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.6097074 -0.2398282 1.2301949</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.28727287"
                        y3="2.24472103"
                        z3="-0.73563882">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000140204 -0.000166347 0.000070860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000085636 0.000031845 0.000190950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000036661 -0.000179106 0.000123436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000088277 0.000347792 -0.000140092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000021642 0.000250561 0.000018731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000072643 0.000051198 -0.000045556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000068610 0.000023465 -0.000031943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000093157 0.000055707 0.000133421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000111506 -0.000006257 0.000026788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000018322 -0.000063690 -0.000038898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000039808 0.000050382 0.000090924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000342654 0.000010578 -0.000211466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000026457 0.000065227 0.000166633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000289622 -0.000176060 -0.000135538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000228653 0.000187865 -0.000064715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000141433 -0.000306942 0.000138805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000051309 0.000185143 -0.000136900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000042222 -0.000191244 0.000124414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000292738 -0.000134865 -0.000102441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000035951 -0.000076040 0.000072827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000034018 0.000095444 -0.000025381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000028755 0.000009178 -0.000029130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000032006 -0.000023166 0.000002927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000022941 0.000007390 0.000046307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000018337 -0.000004623 -0.000002410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000035209 0.000013915 -0.000001782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000032750 -0.000005052 -0.000009102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000016560 0.000008462 -0.000018596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000003781 -0.000002374 -0.000023539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000020365 0.000032643 -0.000003271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000008884 0.000017417 -0.000009615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000055132 -0.000040193 -0.000120099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001786 -0.000007150 -0.000017521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000038122 0.000000183 -0.000019299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000032055 -0.000014786 -0.000017767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000006150 -0.000022820 0.000034066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000019346 0.000040529 -0.000012568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000114678 -0.000064208 -0.000023458</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.97796352"
                        y3="-1.45324021"
                        z3="-2.05713654"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.5949669"
                        y3="1.47599038"
                        z3="-1.7130456"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.32923059"
                        y3="-2.75398229"
                        z3="0.65542478"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.27815691"
                        y3="1.1322412"
                        z3="1.90810934"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.42174822"
                        y3="0.2529119"
                        z3="-1.18185457"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.64470689"
                        y3="0.37839284"
                        z3="-0.55311873"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.53237137"
                        y3="-0.44848234"
                        z3="-0.35883836"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.63172582"
                        y3="1.12339309"
                        z3="-1.41836493"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.42388397"
                        y3="0.79761276"
                        z3="-2.56616758"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.72045869"
                        y3="1.66702287"
                        z3="-2.56674195"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.88202258"
                        y3="-0.7460196"
                        z3="-0.75884708"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.56725933"
                        y3="-0.21548667"
                        z3="0.72203601"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.23169403"
                        y3="-0.73453294"
                        z3="0.83958777"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.76213942"
                        y3="0.54300869"
                        z3="-0.89026934"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.62688215"
                        y3="-1.57450028"
                        z3="0.33585067"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.82246026"
                        y3="0.47525529"
                        z3="0.15573567"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.7529274"
                        y3="-0.7566475"
                        z3="0.85786569"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.69065897"
                        y3="-0.23418232"
                        z3="1.71830568"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.81221412"
                        y3="1.43197817"
                        z3="0.46014067"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.6745984"
                        y3="-1.06697846"
                        z3="1.8795616"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.73509007"
                        y3="1.12713498"
                        z3="1.48672317"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.6666897"
                        y3="-0.10904213"
                        z3="2.18941111"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.41036862"
                        y3="0.43467667"
                        z3="-1.8126387"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.47567053"
                        y3="-0.03721678"
                        z3="-3.28853489"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.50254371"
                        y3="1.36744443"
                        z3="-2.75587473"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.4839943"
                        y3="2.71362252"
                        z3="-2.30954302"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.22381635"
                        y3="1.65372634"
                        z3="-3.54649043"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.82190851"
                        y3="-1.27842108"
                        z3="1.69021815"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.55771644"
                        y3="-0.8230723"
                        z3="1.37364943"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.35911497"
                        y3="-0.64123722"
                        z3="2.69295872"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.52763918"
                        y3="1.93908812"
                        z3="0.19192169"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.5378413"
                        y3="-2.33702823"
                        z3="-1.93161941"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.8579522"
                        y3="2.37528912"
                        z3="-0.09288783"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.61465642"
                        y3="-2.02249461"
                        z3="2.40978756"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.51841904"
                        y3="1.84765349"
                        z3="1.74572023"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.39728431"
                        y3="-0.31766091"
                        z3="2.97841419"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.56452772"
                        y3="1.72596397"
                        z3="2.25868936"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.1855999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H15NO5/c19-8-9-7-13(18-6-5-12(20)14(9)18)17(23)15(21)10-3-1-2-4-11(10)16(17)22/h1-4,7,12,19-20,23H,5-6,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,21,11,10,14,19,13,17,18,9,8,7,15,16,12,6,5,1,3,4,2/E:(1,2)(3,4)(10,11)(15,16)(21,22)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:38OOO1O1ONC3C3CCCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s6;s9s10;s2s8;s7;s8s13;s3s12;s4s12;s15;s16s17;s5s13;s17;s18;s20;s21s22;s9;s10;s10;s11;s11;s14;s19;s19;s1;s2;s20;s21;s22;s23;s5;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000276559</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">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H15NO5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.28727"
                        y3="2.24472"
                        z3="-0.73564"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.97796"
                        y3="-1.45324"
                        z3="-2.05714"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.59497"
                        y3="1.47599"
                        z3="-1.71305"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.32923"
                        y3="-2.75398"
                        z3="0.65543"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.27816"
                        y3="1.13224"
                        z3="1.90811"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.42175"
                        y3="0.25291"
                        z3="-1.18186"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.64471"
                        y3="0.37839"
                        z3="-0.55312"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.53237"
                        y3="-0.44848"
                        z3="-0.35884"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.63173"
                        y3="1.12339"
                        z3="-1.41837"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.42388"
                        y3="0.79761"
                        z3="-2.56617"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.72046"
                        y3="1.66702"
                        z3="-2.56674"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.88202"
                        y3="-0.74602"
                        z3="-0.75885"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.56726"
                        y3="-0.21549"
                        z3="0.72204"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.23169"
                        y3="-0.73453"
                        z3="0.83959"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.76214"
                        y3="0.54301"
                        z3="-0.89027"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.62688"
                        y3="-1.5745"
                        z3="0.33585"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.82246"
                        y3="0.47526"
                        z3="0.15574"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.75293"
                        y3="-0.75665"
                        z3="0.85787"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.69066"
                        y3="-0.23418"
                        z3="1.71831"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.81221"
                        y3="1.43198"
                        z3="0.46014"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.6746"
                        y3="-1.06698"
                        z3="1.87956"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.73509"
                        y3="1.12713"
                        z3="1.48672"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.66669"
                        y3="-0.10904"
                        z3="2.18941"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.41037"
                        y3="0.43468"
                        z3="-1.81264"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.47567"
                        y3="-0.03722"
                        z3="-3.28853"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.50254"
                        y3="1.36744"
                        z3="-2.75588"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.48399"
                        y3="2.71362"
                        z3="-2.30954"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.22382"
                        y3="1.65373"
                        z3="-3.54649"/>
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                        id="a29"
                        x3="-0.82191"
                        y3="-1.27842"
                        z3="1.69022"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.55772"
                        y3="-0.82307"
                        z3="1.37365"/>
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                        id="a31"
                        x3="-3.35912"
                        y3="-0.64124"
                        z3="2.69296"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.52764"
                        y3="1.93909"
                        z3="0.19192"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.53784"
                        y3="-2.33703"
                        z3="-1.93162"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.85795"
                        y3="2.37529"
                        z3="-0.09289"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.61466"
                        y3="-2.0225"
                        z3="2.40979"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.51842"
                        y3="1.84765"
                        z3="1.74572"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.39728"
                        y3="-0.31766"
                        z3="2.97841"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.56453"
                        y3="1.72596"
                        z3="2.25869"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
               </bondArray>
               <formula concise="C17H15NO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.1855999999998</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/C17H15NO5/c19-8-9-7-13(18-6-5-12(20)14(9)18)17(23)15(21)10-3-1-2-4-11(10)16(17)22/h1-4,7,12,19-20,23H,5-6,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,21,11,10,14,19,13,17,18,9,8,7,15,16,12,6,5,1,3,4,2/E:(1,2)(3,4)(10,11)(15,16)(21,22)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:38OOO1O1ONC3C3CCCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s6;s9s10;s2s8;s7;s8s13;s3s12;s4s12;s15;s16s17;s5s13;s17;s18;s20;s21s22;s9;s10;s10;s11;s11;s14;s19;s19;s1;s2;s20;s21;s22;s23;s5;/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-16487.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=000276559-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">000276559</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000398 0.000115 0.064574 0.021980</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">-7.238403e-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">1907.7272754478</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">260</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">612</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">260</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">82</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">82</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.287273"
                                 y3="2.244721"
                                 z3="-0.735639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.977964"
                                 y3="-1.45324"
                                 z3="-2.057137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.594967"
                                 y3="1.47599"
                                 z3="-1.713046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.329231"
                                 y3="-2.753982"
                                 z3="0.655425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.278157"
                                 y3="1.132241"
                                 z3="1.908109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.421748"
                                 y3="0.252912"
                                 z3="-1.181855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.644707"
                                 y3="0.378393"
                                 z3="-0.553119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.532371"
                                 y3="-0.448482"
                                 z3="-0.358838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.631726"
                                 y3="1.123393"
                                 z3="-1.418365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.423884"
                                 y3="0.797613"
                                 z3="-2.566168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.720459"
                                 y3="1.667023"
                                 z3="-2.566742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.882023"
                                 y3="-0.74602"
                                 z3="-0.758847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.567259"
                                 y3="-0.215487"
                                 z3="0.722036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.231694"
                                 y3="-0.734533"
                                 z3="0.839588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.762139"
                                 y3="0.543009"
                                 z3="-0.890269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.626882"
                                 y3="-1.5745"
                                 z3="0.335851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.82246"
                                 y3="0.475255"
                                 z3="0.155736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.752927"
                                 y3="-0.756647"
                                 z3="0.857866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.690659"
                                 y3="-0.234182"
                                 z3="1.718306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.812214"
                                 y3="1.431978"
                                 z3="0.460141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.674598"
                                 y3="-1.066978"
                                 z3="1.879562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.73509"
                                 y3="1.127135"
                                 z3="1.486723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.66669"
                                 y3="-0.109042"
                                 z3="2.189411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.410369"
                                 y3="0.434677"
                                 z3="-1.812639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.475671"
                                 y3="-0.037217"
                                 z3="-3.288535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.502544"
                                 y3="1.367444"
                                 z3="-2.755875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.483994"
                                 y3="2.713623"
                                 z3="-2.309543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.223816"
                                 y3="1.653726"
                                 z3="-3.54649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.821909"
                                 y3="-1.278421"
                                 z3="1.690218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.557716"
                                 y3="-0.823072"
                                 z3="1.373649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.359115"
                                 y3="-0.641237"
                                 z3="2.692959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.527639"
                                 y3="1.939088"
                                 z3="0.191922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.537841"
                                 y3="-2.337028"
                                 z3="-1.931619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.857952"
                                 y3="2.375289"
                                 z3="-0.092888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.614656"
                                 y3="-2.022495"
                                 z3="2.409788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.518419"
                                 y3="1.847653"
                                 z3="1.74572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.397284"
                                 y3="-0.317661"
                                 z3="2.978414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.564528"
                                 y3="1.725964"
                                 z3="2.258689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                        </bondArray>
                        <formula concise="C17H15NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.1855999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H15NO5/c19-8-9-7-13(18-6-5-12(20)14(9)18)17(23)15(21)10-3-1-2-4-11(10)16(17)22/h1-4,7,12,19-20,23H,5-6,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,21,11,10,14,19,13,17,18,9,8,7,15,16,12,6,5,1,3,4,2/E:(1,2)(3,4)(10,11)(15,16)(21,22)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:38OOO1O1ONC3C3CCCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s6;s9s10;s2s8;s7;s8s13;s3s12;s4s12;s15;s16s17;s5s13;s17;s18;s20;s21s22;s9;s10;s10;s11;s11;s14;s19;s19;s1;s2;s20;s21;s22;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 6.568409 0.000000 6.012239 3.013218 0.000000 7.646385 3.028747 4.855197 0.000000 2.868292 7.073521 6.908293 6.936479 0.000000 3.518188 3.071757 3.298280 4.470447 4.298857 0.000000 2.492893 4.329052 4.530451 5.202359 3.048621 1.380827 0.000000 4.636228 2.484929 3.172229 3.132032 4.654959 1.400108 2.276715 0.000000 1.467390 5.319428 5.246854 6.629158 3.388714 2.386981 1.509265 3.633096 0.000000 3.693772 3.330815 3.209591 5.529207 5.317707 1.487624 2.391343 2.686979 2.509612 0.000000 2.478221 4.865601 4.403202 6.806441 4.768302 2.367334 2.391858 3.760044 1.563557 1.561083 0.000000 5.972160 1.481527 2.521133 2.496412 6.104750 2.546402 3.707351 1.499682 4.929868 3.311558 4.697780 0.000000 3.337048 4.671664 5.110268 4.650917 2.479982 2.270769 1.408798 2.315890 2.739892 3.625736 3.792542 3.791046 0.000000 4.549050 3.713508 4.403676 3.266562 3.729279 2.257742 2.274828 1.416723 3.782908 3.739463 4.425718 2.650080 1.437693 0.000000 6.286105 2.441623 1.255134 3.666978 6.683060 3.210345 4.422789 2.555435 5.450643 3.608906 4.916061 1.566356 4.681723 3.686130 0.000000 7.121220 2.482376 3.674845 1.257737 6.683407 3.864843 4.780223 2.532367 6.165132 4.832785 6.150763 1.561908 4.425706 3.021713 2.450614 0.000000 7.380641 3.466708 2.449603 3.592686 7.343106 4.455546 5.513780 3.517523 6.674908 5.054118 6.289368 2.468455 5.463231 4.285721 1.490972 2.379778 0.000000 7.817409 3.483242 3.596544 2.461146 7.355749 4.754743 5.693298 3.516890 7.034172 5.620096 6.896381 2.472682 5.349363 3.984724 2.393061 1.486392 1.419649 0.000000 3.538750 6.126672 6.529679 5.716503 1.499430 3.714317 2.574614 3.786190 3.418360 4.955763 4.787223 5.225676 1.501643 2.658760 6.094399 5.655429 6.735402 6.521743 0.000000 8.227523 4.763837 3.104974 4.870893 8.224388 5.610767 6.620315 4.804402 7.683505 6.080928 7.203685 3.849107 6.593967 5.502614 2.610877 3.718875 1.409821 2.463809 7.787950 0.000000 9.010994 4.787341 4.868099 3.137713 8.251284 6.089920 6.923919 4.805368 8.310019 7.016818 8.254764 3.855216 6.405129 5.026307 3.731155 2.614147 2.464994 1.410548 7.413944 2.877234 0.000000 9.359002 5.773498 4.496731 5.230105 9.023093 6.766996 7.693047 5.799553 8.856814 7.380208 8.503368 4.837088 7.464026 6.283876 3.850939 4.276014 2.419634 2.805898 8.538153 1.413683 2.468420 0.000000 9.709252 5.783315 5.213154 4.526307 9.034943 6.968897 7.824039 5.799916 9.132286 7.780273 8.963558 4.839594 7.382042 6.083107 4.283225 3.850154 2.806853 2.419689 8.371552 2.468855 1.413469 1.423581 0.000000 2.109820 5.714730 6.095762 7.014406 3.787881 3.059866 2.169590 4.234664 1.111785 3.101390 2.223318 5.523942 3.200679 4.301783 6.241983 6.715743 7.495996 7.737161 3.665096 8.589005 9.014100 9.747036 9.935041 0.000000 4.430533 3.088978 3.768392 5.550055 6.018859 2.127248 3.003644 3.105170 3.081091 1.105186 2.230452 3.529935 4.160291 4.193706 4.070842 5.012509 5.531687 5.965841 5.478451 6.646265 7.368508 7.920376 8.230532 3.318645 0.000000 4.378943 3.261349 2.344958 5.654955 6.005274 2.136506 3.227881 3.007368 3.411785 1.099802 2.246033 3.220540 4.343338 4.228158 3.047781 4.769514 4.508784 5.307446 5.722550 5.381827 6.697925 6.744642 7.304577 4.126844 1.789909 0.000000 2.439028 5.423247 4.304122 7.295644 4.848544 2.907773 2.926457 4.196783 2.154140 2.204719 1.103376 5.069897 4.216289 4.834776 4.975495 6.502723 6.264690 7.035666 5.135091 6.996856 8.352832 8.309257 8.907318 3.025133 3.089055 2.436710 0.000000 3.062858 5.433817 5.158854 7.603566 5.579985 3.286522 3.304862 4.671646 2.230820 2.221197 1.101568 5.512499 4.705883 5.376803 5.757512 7.001663 7.186983 7.805748 5.612505 8.099875 9.188710 9.431581 9.913022 2.429038 2.445780 2.848219 1.789066 0.000000 5.505094 4.160862 5.001027 2.806329 4.219528 3.309621 3.331694 2.229633 4.829811 4.773794 5.513786 3.030636 2.261294 1.089637 4.080910 2.813992 4.325672 3.707359 3.053023 5.507672 4.505456 6.058741 5.633947 5.299222 5.172618 5.183661 5.890418 6.464500 0.000000 3.732772 6.543024 7.257333 6.237019 2.046228 4.186005 2.969100 4.398321 3.527255 5.288637 5.010266 5.843307 2.180752 3.369790 6.850698 6.315926 7.591835 7.329116 1.103344 8.716391 8.251450 9.495912 9.287894 3.428713 5.643804 6.188356 5.511301 5.667591 3.776746 0.000000 4.576627 6.483287 6.959774 5.531349 2.146125 4.423469 3.476643 4.164265 4.482323 5.785657 5.779308 5.469296 2.166296 2.823049 6.361541 5.593488 6.774653 6.382628 1.107052 7.791768 7.093376 8.372473 8.059177 4.750067 6.300037 6.471830 6.086538 6.649503 2.801590 1.791727 0.000000 1.005762 6.846738 6.428815 7.519486 1.912731 3.791703 2.556616 4.686789 2.015203 4.306196 3.309100 6.113772 2.960794 4.293131 6.533107 7.088310 7.494536 7.792118 2.784508 8.359560 8.897261 9.387967 9.629148 2.509038 5.033276 5.021720 3.321704 3.969523 5.131246 3.004482 3.778718 0.000000 6.760512 0.995261 3.962877 2.737325 7.069171 3.333155 4.404814 2.680597 5.442723 3.751932 5.201185 2.006281 4.602659 3.657709 3.298170 2.628475 4.181563 3.896850 5.968595 5.536013 5.096800 6.426693 6.244534 5.672855 3.344336 3.935087 5.897744 5.716991 4.010894 6.259518 6.280820 6.960868 0.000000 8.171589 5.177860 2.924851 5.767480 8.470267 5.793580 6.817916 5.226791 7.708399 6.041851 7.063787 4.363740 6.975640 6.036970 2.895773 4.556569 2.178115 3.454567 8.189706 1.094426 3.971571 2.196003 3.469128 8.665371 6.669324 5.207800 6.726686 7.911982 6.199207 9.121607 8.303399 8.401757 6.050620 0.000000 9.515426 5.218200 5.772027 2.972546 8.514725 6.591111 7.329577 5.228828 8.778463 7.622338 8.860704 4.374576 6.658067 5.254663 4.572090 2.907432 3.456455 2.180232 7.552737 3.971591 1.094416 3.468082 2.194685 9.395084 7.894532 7.424762 9.049665 9.785527 4.555715 8.324654 7.114882 9.322555 5.330435 5.065874 0.000000 10.122569 6.780365 5.243536 6.317680 9.824006 7.699338 8.606975 6.805399 9.708818 8.239571 9.301025 5.873343 8.407298 7.283734 4.770762 5.370561 3.417561 3.901104 9.441499 2.176381 3.451473 1.095367 2.179670 10.641393 8.821210 7.533057 9.012973 10.221143 7.069312 10.430710 9.268357 10.165920 7.472652 2.532988 4.363868 0.000000 10.684130 6.795344 6.299571 5.280246 9.841846 8.008283 8.810780 6.805525 10.145508 8.860844 10.029231 5.876920 8.278625 6.977944 5.377894 4.772705 3.902044 3.417902 9.175268 3.451867 2.176373 2.179697 1.095361 10.941218 9.305418 8.398191 9.963218 10.990182 6.423462 10.096174 8.767024 10.552798 7.197253 4.365137 2.531315 2.494553 0.000000 3.123695 7.026231 6.515946 6.825632 0.992310 4.312625 3.250889 4.557811 3.726705 5.359425 4.899052 5.915069 2.669285 3.675596 6.299897 6.445239 6.839613 6.930794 2.037178 7.598521 7.768475 8.356924 8.433564 4.354145 6.184159 5.886437 4.797058 5.815617 4.107487 2.875292 2.415456 2.290094 7.134144 7.813114 8.100275 9.098235 9.220004 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H15NO5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.565435"
                                 y3="-0.383023"
                                 z3="-1.353421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.893506"
                                 y3="-1.436691"
                                 z3="2.144255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.093017"
                                 y3="-2.317177"
                                 z3="-0.730536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.925389"
                                 y3="1.408085"
                                 z3="2.269884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.907804"
                                 y3="2.408856"
                                 z3="-1.347721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.548857"
                                 y3="-0.716724"
                                 z3="0.426057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.643655"
                                 y3="0.083075"
                                 z3="0.164483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.42726"
                                 y3="0.080291"
                                 z3="0.685072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.874508"
                                 y3="-0.745855"
                                 z3="-0.110761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.884688"
                                 y3="-2.165602"
                                 z3="0.457645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.280867"
                                 y3="-2.186515"
                                 z3="-0.240372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.921518"
                                 y3="-0.49367"
                                 z3="1.001955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.246494"
                                 y3="1.433816"
                                 z3="0.21422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.846675"
                                 y3="1.425917"
                                 z3="0.541946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.549683"
                                 y3="-1.274392"
                                 z3="-0.201937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.971449"
                                 y3="0.627612"
                                 z3="1.284671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.777442"
                                 y3="-0.541762"
                                 z3="-0.624852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.0297"
                                 y3="0.55257"
                                 z3="0.243598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.156065"
                                 y3="2.595826"
                                 z3="-0.06389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.642485"
                                 y3="-0.833071"
                                 z3="-1.699299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.15666"
                                 y3="1.381634"
                                 z3="0.063989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.770627"
                                 y3="-0.001827"
                                 z3="-1.885929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.024758"
                                 y3="1.094293"
                                 z3="-1.013849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.59284"
                                 y3="-0.679843"
                                 z3="0.735235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.932901"
                                 y3="-2.507942"
                                 z3="1.507367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.113664"
                                 y3="-2.749843"
                                 z3="-0.065564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.169983"
                                 y3="-2.383143"
                                 z3="-1.320409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.943104"
                                 y3="-2.955509"
                                 z3="0.188045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.210687"
                                 y3="2.299379"
                                 z3="0.682984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.967092"
                                 y3="2.690803"
                                 z3="0.678122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.595393"
                                 y3="3.550034"
                                 z3="-0.090286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.584576"
                                 y3="0.620949"
                                 z3="-1.410258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.627757"
                                 y3="-0.90614"
                                 z3="2.943278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.439278"
                                 y3="-1.683279"
                                 z3="-2.357798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.343911"
                                 y3="2.218781"
                                 z3="0.743597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.464268"
                                 y3="-0.202826"
                                 z3="-2.709513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.908455"
                                 y3="1.719135"
                                 z3="-1.182569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.245477"
                                 y3="2.352076"
                                 z3="-2.084456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                        </bondArray>
                        <formula concise="C17H15NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.1855999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H15NO5/c19-8-9-7-13(18-6-5-12(20)14(9)18)17(23)15(21)10-3-1-2-4-11(10)16(17)22/h1-4,7,12,19-20,23H,5-6,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,21,11,10,14,19,13,17,18,9,8,7,15,16,12,6,5,1,3,4,2/E:(1,2)(3,4)(10,11)(15,16)(21,22)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:38OOO1O1ONC3C3CCCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s6;s9s10;s2s8;s7;s8s13;s3s12;s4s12;s15;s16s17;s5s13;s17;s18;s20;s21s22;s9;s10;s10;s11;s11;s14;s19;s19;s1;s2;s20;s21;s22;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4781663 0.1596828 0.1478437</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= 14196 NPrTT= 73681 LenC2= 12317 LenP2D= 39470.</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= 260 RedAO= T EigKep= 4.78D-04 NBF= 260</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</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= 251 251 251 251 251 MxSgAt= 38 MxSgA2= 38.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1085.91975500981</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1085.92463564474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004880634934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1085.96570942011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041073775367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.88142403500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.084285385110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.20383232950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.322408294496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.06568007352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.138152255980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.26102064102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.195340567505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.29682723665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035806595627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.29929447845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002467241796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.29976015614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000465677694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.29979871615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038560012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.29980440953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005693377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.29970531589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000099093644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.29970577397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000458085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.29970613646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000362489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.29970627904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000142580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.29970636620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.29970636864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.29970636885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.29970636888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.29970636889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-1086.29970637</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.081265832953e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.353328489525e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.278035674755e+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=584754049.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      224974 IEndB=      224974 NGot=   939524096 MDV=   363659708</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   363659708 LenY=   363591667</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=  33930 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523452 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=584540452.</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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 6.60D+02 1.51D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.90D+02 2.77D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 6.54D-01 9.82D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 4.72D-04 1.55D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">98 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 8.90D-08 2.56D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 8.07D-12 2.18D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 2.67D-15 3.36D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 570 with 117 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 214.16 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">284.553 16.043 194.415 -19.861 15.206 163.516</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">472.019 40.678 419.723 -38.015 68.128 337.430</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">PT4084.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-21T11:59:39.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-18.78550 -18.78242 -18.78083 -18.77872 -18.73462 -14.05376 -10.01331 -10.01276 -9.99192 -9.95890 -9.95656 -9.95149 -9.95100 -9.94988 -9.94960 -9.94795 -9.94705 -9.94298 -9.93684 -9.93030 -9.90655 -9.90479 -9.90091 -0.98479 -0.97581 -0.94452 -0.93884 -0.92166 -0.90061 -0.82919 -0.76864 -0.75575 -0.71983 -0.71821 -0.68754 -0.65287 -0.64575 -0.61406 -0.60868 -0.58032 -0.54914 -0.53982 -0.53055 -0.51944 -0.50160 -0.48234 -0.46924 -0.45752 -0.44997 -0.44667 -0.43949 -0.42801 -0.42114 -0.41069 -0.39950 -0.39788 -0.39671 -0.39116 -0.38425 -0.38069 -0.37816 -0.36590 -0.35953 -0.35840 -0.35035 -0.34121 -0.33990 -0.33166 -0.32675 -0.31498 -0.30326 -0.29747 -0.27598 -0.26812 -0.26672 -0.26016 -0.23903 -0.23196 -0.21969 -0.21468 -0.20261 -0.19070</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="178">-0.13276 -0.11636 -0.04497 -0.03185 -0.01671 0.00321 0.03950 0.05204 0.07657 0.07997 0.08100 0.08752 0.09320 0.09850 0.10290 0.10608 0.11301 0.12087 0.12520 0.12740 0.13379 0.13692 0.14466 0.14830 0.15681 0.16958 0.17216 0.18007 0.18282 0.18553 0.19158 0.20085 0.20816 0.21354 0.21694 0.22294 0.23011 0.23471 0.24201 0.24957 0.25630 0.26081 0.27055 0.27245 0.27914 0.28097 0.28770 0.29226 0.29673 0.30377 0.30690 0.30944 0.31416 0.31800 0.33087 0.33399 0.33914 0.34335 0.35361 0.35626 0.35859 0.36384 0.37118 0.37611 0.38659 0.40088 0.40474 0.41030 0.42074 0.42164 0.42442 0.43231 0.43788 0.43922 0.44125 0.45474 0.47256 0.48288 0.48991 0.49272 0.49999 0.50612 0.51969 0.52722 0.53574 0.55237 0.57750 0.58053 0.58295 0.58891 0.59469 0.60175 0.61804 0.63816 0.65363 0.65902 0.66182 0.69015 0.70317 0.70611 0.71954 0.73301 0.75077 0.75980 0.77908 0.79837 0.80258 0.81522 0.82540 0.83311 0.83640 0.85891 0.86603 0.88388 0.89893 0.91186 0.91498 0.93105 0.94719 0.95008 0.95778 0.95915 0.96787 0.98372 0.98967 1.00720 1.01403 1.06523 1.07312 1.08425 1.09419 1.09991 1.11101 1.11744 1.14392 1.15344 1.16109 1.16896 1.17834 1.20316 1.21460 1.22677 1.26326 1.27170 1.28805 1.32300 1.38018 1.42811 1.44356 1.52023 1.61067 1.66866 1.73311 1.74436 1.76347 22.25979 22.39297 22.47262 22.52706 22.54087 22.54228 22.56106 22.58090 22.60235 22.62157 22.64995 22.66302 22.66810 22.67382 22.70261 22.75489 22.78879 31.53608 41.46004 41.51700 41.52253 41.55095 41.55894</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.467442 -0.429601 -0.171241 -0.161303 -0.462204 -0.260810 0.234669 0.339772 -0.203817 -0.380175 -0.475451 -0.099371 0.221475 -0.549064 -0.000286 -0.071473 0.219488 0.272789 -0.479716 -0.365526 -0.373705 -0.206496 -0.208755 0.219005 0.239284 0.284012 0.257081 0.230321 0.269193 0.233022 0.216185 0.371281 0.360632 0.279874 0.279497 0.243547 0.243488 0.351816</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O O O N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.096161 -0.068969 -0.171241 -0.161303 -0.110388 -0.260810 0.234669 0.339772 0.015188 0.143121 0.011951 -0.099371 0.221475 -0.279871 -0.000286 -0.071473 0.219488 0.272789 -0.030509 -0.085651 -0.094207 0.037051 0.034734</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.82162012e+00 8.37326645e-01 -3.78707307e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.84552883e+02 1.60427564e+01 1.94415362e+02 -1.98612874e+01 1.52056595e+01 1.63516223e+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">-12.9361 -3.6657 -3.1229 -0.0008 -0.0007 -0.0004 16.9415 31.0129 56.6904</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="108">16.8430 30.9353 56.6574 80.3824 90.6052 114.6108 121.7627 143.6413 157.6338 168.8961 180.4641 189.0891 210.9254 222.7457 235.7401 242.4561 294.3065 316.9033 340.1924 354.1563 370.4903 383.9538 415.7787 440.0464 446.4553 494.7781 521.4161 525.3897 551.1244 557.1033 606.8750 627.9037 652.7702 664.5826 679.3900 698.5527 705.9444 710.8810 743.5008 764.3202 796.4269 799.0012 805.5401 850.2720 858.6609 878.8657 896.6902 910.9576 936.8716 945.9313 952.2092 966.3410 974.8112 985.9607 1009.8566 1013.3903 1028.0294 1067.3480 1083.1812 1083.6888 1124.3672 1145.8058 1169.1733 1176.7607 1182.3799 1184.9442 1188.7130 1211.0378 1246.2370 1250.1938 1271.1964 1282.3311 1291.7270 1294.1512 1298.9799 1313.8260 1348.0553 1378.4167 1395.3883 1407.6533 1408.0844 1445.6524 1452.3232 1453.5692 1469.2616 1472.5342 1478.8331 1501.0596 1569.9510 1588.8857 1597.9300 1627.0647 1654.9268 2934.9966 2998.5258 3016.9076 3036.5992 3068.3971 3101.1235 3113.9752 3139.3093 3153.1037 3164.7916 3173.9523 3208.1531 3294.4345 3510.2240 3545.3334</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">6.8469 5.7153 6.5977 4.6844 4.3959 3.5387 5.5128 3.7718 5.7877 4.5771 4.9937 4.0718 4.5424 3.6950 3.4168 6.0082 6.0233 4.0078 4.9957 1.4992 1.4067 3.9929 3.4733 4.1223 4.3790 6.7876 7.2202 11.1687 3.6008 4.1003 4.2327 4.8282 4.8532 4.3935 3.2132 3.9750 2.8791 1.7469 3.4681 2.3585 4.0920 1.5054 2.2588 3.7387 2.1477 4.4586 5.7545 1.4555 2.4586 4.5093 2.0610 3.5904 3.5817 1.4928 2.3226 1.3659 2.9893 3.0865 2.4864 2.4717 1.2516 2.6819 1.4928 1.6529 1.5211 1.8790 1.6202 1.2472 2.6439 1.2884 1.2519 1.7394 1.4091 1.5019 1.6037 1.3831 1.3199 4.9460 2.5918 1.6924 7.1918 3.6848 2.5200 2.5686 1.1431 1.1192 5.1548 1.1490 7.9220 7.5374 7.6613 10.4289 12.6763 1.0838 1.0627 1.0658 1.0614 1.1024 1.1010 1.1035 1.0866 1.0903 1.0956 1.1004 1.0972 1.0682 1.0656 1.0658</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0011 0.0032 0.0125 0.0178 0.0213 0.0274 0.0482 0.0459 0.0847 0.0769 0.0958 0.0858 0.1191 0.1080 0.1119 0.2081 0.3074 0.2371 0.3406 0.1108 0.1138 0.3468 0.3538 0.4703 0.5143 0.9790 1.1566 1.8164 0.6444 0.7498 0.9185 1.1215 1.2184 1.1433 0.8738 1.1428 0.8454 0.5201 1.1296 0.8118 1.5292 0.5662 0.8636 1.5925 0.9330 2.0291 2.7261 0.7116 1.2714 2.3772 1.1010 1.9754 2.0053 0.8550 1.3956 0.8265 1.8614 2.0717 1.7188 1.7103 0.9323 2.0745 1.2023 1.3486 1.2529 1.5545 1.3489 1.0777 2.4193 1.1865 1.1919 1.6852 1.3852 1.4820 1.5943 1.4066 1.4132 5.5369 2.9733 1.9758 8.4013 4.5373 3.1317 3.1976 1.4538 1.4298 6.6420 1.5253 11.5042 11.2114 11.5257 16.2666 20.4550 5.5006 5.6294 5.7152 5.7666 6.1155 6.2382 6.3046 6.3096 6.3869 6.4655 6.5313 6.6535 6.8305 7.7362 7.8930</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">2.3139 0.7871 2.7267 1.9652 5.1918 0.7880 3.6067 1.1544 3.8677 3.5924 1.2622 3.5630 7.1390 1.5859 11.5526 4.6120 9.4521 11.4747 13.3390 144.5293 194.1545 17.8133 5.8081 7.5710 0.4197 27.9232 2.1770 3.1443 1.4307 5.1467 11.4895 47.8726 43.7314 3.3916 18.5748 84.2383 49.4749 92.9280 5.4311 60.5982 9.4871 50.9346 12.7423 47.0613 7.3917 25.0928 36.9338 0.2650 8.9346 37.8627 1.3184 17.2376 42.8179 11.9537 2.5032 0.0370 95.6250 7.5882 2.5668 5.4900 16.6344 23.4877 31.1109 0.3504 19.1594 2.3281 17.2009 8.0398 152.0192 13.0684 0.3921 33.7410 16.1292 28.5309 58.4604 32.2995 25.2085 13.8292 93.5493 51.9269 19.0344 4.8399 1.3685 2.1102 5.8789 6.2856 14.0103 6.8827 14.8357 152.4310 0.5078 141.8495 75.6044 65.8713 63.8596 28.9608 23.9366 17.1935 21.8349 12.7959 1.7650 4.7426 3.9418 23.5251 0.7812 193.5800 18.4078 6.9561</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="12312">0.11 0.04 -0.10 -0.03 -0.04 0.11 0.04 -0.11 0.16 0.06 -0.11 0.13 0.17 0.02 -0.10 0.02 -0.01 0.02 0.05 0.01 -0.02 0.03 -0.04 0.06 0.04 0.03 -0.07 -0.01 -0.01 0.02 0.02 0.02 -0.03 0.01 -0.06 0.11 0.07 0.00 -0.01 0.06 -0.03 0.04 0.00 -0.07 0.10 0.01 -0.06 0.09 -0.08 0.01 0.01 -0.07 0.01 0.00 0.11 0.02 -0.06 -0.15 0.07 -0.07 -0.13 0.07 -0.08 -0.21 0.13 -0.15 -0.20 0.14 -0.16 0.00 0.05 -0.10 -0.06 0.00 0.02 0.00 -0.03 0.06 0.05 0.00 -0.02 -0.02 0.04 -0.05 0.07 -0.04 0.06 0.08 0.04 -0.10 0.13 0.00 -0.04 0.13 0.04 -0.11 0.00 -0.02 0.11 -0.16 0.06 -0.06 -0.12 0.08 -0.09 -0.27 0.18 -0.21 -0.25 0.19 -0.22 0.20 0.00 -0.06 -0.03 -0.05 0.09 -0.01 -0.10 -0.09 -0.07 0.11 -0.17 0.03 -0.13 0.10 0.07 -0.08 -0.17 -0.02 0.01 0.08 0.00 0.02 0.03 0.00 0.00 0.01 -0.02 0.02 0.10 -0.04 0.02 0.17 -0.06 0.00 0.20 0.00 -0.03 -0.03 0.03 0.01 -0.08 0.04 0.00 -0.09 -0.03 0.05 -0.09 0.02 -0.06 0.05 -0.01 0.05 -0.04 0.01 -0.02 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                        z3="-1.181855"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.644707"
                        y3="0.378393"
                        z3="-0.553119"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.532371"
                        y3="-0.448482"
                        z3="-0.358838"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.631726"
                        y3="1.123393"
                        z3="-1.418365"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.423884"
                        y3="0.797613"
                        z3="-2.566168"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.720459"
                        y3="1.667023"
                        z3="-2.566742"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.882023"
                        y3="-0.74602"
                        z3="-0.758847"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.567259"
                        y3="-0.215487"
                        z3="0.722036"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.231694"
                        y3="-0.734533"
                        z3="0.839588"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.762139"
                        y3="0.543009"
                        z3="-0.890269"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.626882"
                        y3="-1.5745"
                        z3="0.335851"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.82246"
                        y3="0.475255"
                        z3="0.155736"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.752927"
                        y3="-0.756647"
                        z3="0.857866"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.690659"
                        y3="-0.234182"
                        z3="1.718306"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.812214"
                        y3="1.431978"
                        z3="0.460141"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.674598"
                        y3="-1.066978"
                        z3="1.879562"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.73509"
                        y3="1.127135"
                        z3="1.486723"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.66669"
                        y3="-0.109042"
                        z3="2.189411"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.410369"
                        y3="0.434677"
                        z3="-1.812639"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.475671"
                        y3="-0.037217"
                        z3="-3.288535"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.502544"
                        y3="1.367444"
                        z3="-2.755875"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.483994"
                        y3="2.713623"
                        z3="-2.309543"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.223816"
                        y3="1.653726"
                        z3="-3.54649"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.821909"
                        y3="-1.278421"
                        z3="1.690218"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.557716"
                        y3="-0.823072"
                        z3="1.373649"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.359115"
                        y3="-0.641237"
                        z3="2.692959"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.527639"
                        y3="1.939088"
                        z3="0.191922"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.537841"
                        y3="-2.337028"
                        z3="-1.931619"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.857952"
                        y3="2.375289"
                        z3="-0.092888"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.614656"
                        y3="-2.022495"
                        z3="2.409788"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.518419"
                        y3="1.847653"
                        z3="1.74572"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.397284"
                        y3="-0.317661"
                        z3="2.978414"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.564528"
                        y3="1.725964"
                        z3="2.258689"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.1855999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H15NO5/c19-8-9-7-13(18-6-5-12(20)14(9)18)17(23)15(21)10-3-1-2-4-11(10)16(17)22/h1-4,7,12,19-20,23H,5-6,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,21,11,10,14,19,13,17,18,9,8,7,15,16,12,6,5,1,3,4,2/E:(1,2)(3,4)(10,11)(15,16)(21,22)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:38OOO1O1ONC3C3CCCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s6;s9s10;s2s8;s7;s8s13;s3s12;s4s12;s15;s16s17;s5s13;s17;s18;s20;s21s22;s9;s10;s10;s11;s11;s14;s19;s19;s1;s2;s20;s21;s22;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
