<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000293381</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Apr-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="5.08978"
                        y3="1.59503"
                        z3="0.75239"/>
                  <atom elementType="O"
                        id="a2"
                        x3="6.36204"
                        y3="-0.3840"
                        z3="0.43855"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-7.71031"
                        y3="-0.08809"
                        z3="-0.2551"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.09433"
                        y3="0.05345"
                        z3="-0.05563"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.35688"
                        y3="-0.16654"
                        z3="-0.34117"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.95469"
                        y3="-0.43754"
                        z3="-1.17894"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.18218"
                        y3="0.35572"
                        z3="0.84967"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.40031"
                        y3="-0.47771"
                        z3="-0.74537"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.65162"
                        y3="0.26203"
                        z3="0.55074"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.97062"
                        y3="0.69297"
                        z3="-0.17676"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.29496"
                        y3="0.60889"
                        z3="0.18093"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.06019"
                        y3="-0.58149"
                        z3="-0.00751"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.15064"
                        y3="-1.64047"
                        z3="-0.92434"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.51493"
                        y3="-1.71869"
                        z3="-0.5570"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.31238"
                        y3="1.32616"
                        z3="-0.07977"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.37063"
                        y3="-0.89783"
                        z3="0.89418"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.41521"
                        y3="0.99566"
                        z3="0.92918"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.67729"
                        y3="1.24976"
                        z3="-0.36861"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.73087"
                        y3="-1.00045"
                        z3="0.61801"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.36608"
                        y3="0.08281"
                        z3="-0.01289"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.62076"
                        y3="0.40661"
                        z3="-1.25827"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.61328"
                        y3="-1.22873"
                        z3="-0.54433"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.84601"
                        y3="0.28682"
                        z3="-2.02297"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.63294"
                        y3="-1.42625"
                        z3="-1.57638"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.88976"
                        y3="1.40545"
                        z3="1.06969"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.9329"
                        y3="-0.20732"
                        z3="1.77115"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.35726"
                        y3="-0.42833"
                        z3="0.81233"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.37446"
                        y3="1.59296"
                        z3="-0.0312"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.6891"
                        y3="-2.52546"
                        z3="-1.36071"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.09132"
                        y3="-2.62706"
                        z3="-0.70267"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.75831"
                        y3="2.22575"
                        z3="-0.3495"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.85915"
                        y3="-1.7269"
                        z3="1.38319"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.62908"
                        y3="0.96268"
                        z3="2.00538"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.12251"
                        y3="1.55052"
                        z3="0.29913"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.18498"
                        y3="2.07581"
                        z3="-0.8546"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.30577"
                        y3="-1.88652"
                        z3="0.87659"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-8.11096"
                        y3="0.7005"
                        z3="-0.69368"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <formula concise="C16H17NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17609999999985</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/C16H17NO3/c18-14-4-1-12(2-5-14)7-8-17-10-13-3-6-15-16(9-13)20-11-19-15/h1-6,9,17-18H,7-8,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,18,19,14,7,5,10,6,17,9,8,20,12,11,4,3,2,1/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,12.3,13.3,14.3,15.3,16.3/rA:37OOONCCCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s10;s2s11;s8;s12s13;s9;s9;s1s2;s15;s16;s3s18s19;s5;s5;s6;s6;s7;s7;s4;s10;s13;s14;s15;s16;s17;s17;s18;s19;s3;/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-20104.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=000293381.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000293381</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">11 17 12 17 20 37 5 6 27 7 21 22 8 23 24 9 25 26 10 13 15 16 11 28 12 14 14 29 30 18 31 19 32 33 34 20 35 20 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.3895 1.4654 1.3903 1.4653 1.3765 0.9873 1.4953 1.4977 1.0269 1.5401 1.1132 1.1114 1.5098 1.1175 1.1131 1.5025 1.1117 1.1083 1.4209 1.3954 1.4023 1.4072 1.3744 1.0893 1.4276 1.3757 1.415 1.0893 1.0856 1.3972 1.0904 1.3918 1.09 1.0977 1.0978 1.401 1.0846 1.4053 1.0874</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">11 12 20 5 5 6 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 10 7 7 15 8 8 11 1 1 10 2 2 11 8 8 14 12 12 13 9 9 18 9 9 19 1 1 1 2 2 33 15 15 20 16 16 20 3 3 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">17 17 37 6 27 27 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 13 13 15 16 16 11 28 28 10 12 12 11 14 14 14 29 29 13 30 30 18 31 31 19 32 32 2 33 34 33 34 34 20 35 35 20 36 36 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">106.0649 105.9717 112.0418 111.4726 109.9289 109.4532 108.8155 108.1573 113.5414 109.5959 109.9858 106.6657 110.0831 107.3437 113.1378 109.1022 110.8345 106.1379 110.4324 109.4067 110.4923 110.8255 110.7157 104.833 118.5093 120.015 121.4691 120.1967 120.1696 119.6325 116.1354 120.9647 122.8972 127.9379 109.8424 122.2197 109.9465 128.0784 121.9751 122.0879 120.0349 117.8771 116.1123 122.333 121.5547 120.7802 119.8564 119.3634 120.778 119.7789 119.4431 108.1745 107.8657 107.8668 107.8813 107.8856 116.8932 118.2506 120.5483 121.2011 118.2948 121.9777 119.7275 122.6053 115.131 122.2638</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="93">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">17 17 11 11 11 17 17 12 12 12 37 37 6 6 6 27 27 27 5 5 5 27 27 27 4 4 4 21 21 21 22 22 22 4 4 23 23 24 24 5 5 25 25 26 26 6 6 13 13 6 6 10 10 7 7 16 16 7 7 15 15 8 8 28 28 1 1 10 10 2 2 11 11 8 8 29 29 9 9 31 31 9 9 32 32 15 15 35 35 16 16 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">11 11 17 17 17 12 12 17 17 17 20 20 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">10 12 2 33 34 11 14 1 33 34 18 19 7 21 22 7 21 22 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 13 10 13 10 13 15 16 15 16 15 16 11 28 11 28 14 29 14 29 18 31 18 31 19 32 19 32 1 12 1 12 2 14 2 14 13 30 13 30 12 30 12 30 20 35 20 35 20 36 20 36 3 19 3 19 3 18 3 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">-179.8563 0.0609 -0.0764 -116.5227 116.3756 -0.0261 -179.9743 0.063 116.4992 -116.3768 -0.3809 179.66 179.8868 -61.1249 57.0458 58.3336 177.3219 -64.5074 -167.8711 73.4945 -43.2564 -46.0422 -164.6766 78.5725 175.0903 52.8489 -62.0754 57.0066 -65.2348 179.8409 -59.9556 177.803 62.8787 -52.3998 128.5229 65.15 -113.9273 -178.3293 2.5934 -89.0504 90.5352 32.3536 -148.0608 148.2458 -32.1686 -179.0006 1.5826 0.0627 -179.3542 178.8078 -1.083 -0.2416 179.8676 179.7274 -0.2771 0.1396 -179.865 -179.7236 0.3344 -0.1357 179.9224 -179.9661 0.1259 -0.5617 179.5304 -0.0226 179.9294 179.9002 -0.1478 179.9162 -0.0396 -0.0264 -179.9823 0.2157 -179.8281 -179.8913 0.065 -0.0567 179.8786 179.9479 -0.1169 0.0488 -179.8742 179.991 0.0679 -179.9883 -0.0321 0.0769 -179.967 179.9951 0.0359 -0.08 179.9608</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">208</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11935 NPrTT= 61197 LenC2= 9354 LenP2D= 29922.</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= 234 RedAO= T EigKep= 5.29D-04 NBF= 234</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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 10 out of a maximum of 208</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="105">0.00122 0.00200 0.00241 0.00426 0.00459 0.01011 0.01451 0.01503 0.01756 0.01817 0.01954 0.02001 0.02023 0.02030 0.02034 0.02042 0.02062 0.02074 0.02083 0.02098 0.02101 0.02108 0.02134 0.02158 0.02195 0.02260 0.04127 0.04174 0.04923 0.05373 0.05500 0.06394 0.07318 0.08833 0.09254 0.09881 0.10191 0.11586 0.11846 0.11921 0.12582 0.12790 0.13211 0.15462 0.15908 0.15997 0.16000 0.16001 0.16004 0.16021 0.16223 0.21712 0.21966 0.22014 0.22190 0.22389 0.22692 0.23003 0.23540 0.23865 0.24628 0.24844 0.24893 0.25006 0.25023 0.26123 0.28407 0.30361 0.31498 0.31971 0.32278 0.32311 0.32435 0.32499 0.32782 0.32830 0.33377 0.33930 0.33933 0.34343 0.34769 0.34822 0.34895 0.34931 0.35125 0.35337 0.35475 0.35673 0.38598 0.40465 0.41187 0.41599 0.41812 0.43312 0.44522 0.44929 0.45056 0.45344 0.45494 0.46207 0.48076 0.48398 0.49654 0.50050 0.51339</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.57119213D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00302501 0.00000504 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000309 0.00000021 0.00000021</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="198">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="198">2.68341 2.80903 2.68165 2.81189 2.66150 1.86945 2.78996 2.79530 1.94649 2.92854 2.09404 2.11508 2.88203 2.09824 2.11346 2.87350 2.08927 2.09604 2.69718 2.67674 2.67797 2.68435 2.63417 2.06459 2.66737 2.63742 2.69051 2.07116 2.06520 2.66959 2.07280 2.66294 2.07328 2.08644 2.08619 2.67459 2.07533 2.67126 2.06750 1.84421 1.84081 1.93249 2.00638 1.95473 1.94474 1.93167 1.88872 1.97661 1.90523 1.90063 1.85860 1.95377 1.86370 1.97727 1.91439 1.90129 1.84963 1.95907 1.88198 1.89557 1.93688 1.92042 1.86693 2.08477 2.10059 2.09757 2.11119 2.11380 2.05767 2.04577 2.09521 2.14212 2.22336 1.92537 2.13445 1.93114 2.22956 2.12246 2.12856 2.08161 2.07302 2.03751 2.11991 2.12574 2.11873 2.08408 2.08036 2.12228 2.08354 2.07733 1.88323 1.90303 1.90273 1.90154 1.90214 1.96929 2.08525 2.09649 2.10144 2.08390 2.12335 2.07592 2.14518 2.03946 2.09854 3.13754 -0.00320 0.00360 -2.05929 2.06702 0.00073 -3.13326 -0.00268 2.06116 -2.06647 0.00155 3.13830 -3.10625 -1.01930 1.03697 0.93412 3.02106 -1.20585 3.04202 0.94666 -1.08284 -0.99337 -3.08873 1.16495 3.10647 0.96783 -1.04940 1.02948 -1.10917 -3.12639 -0.99310 -3.13174 1.13422 -0.69880 2.46694 1.36668 -1.75078 -2.89924 0.26650 -1.61659 1.48929 0.49067 -2.68664 2.55351 -0.62379 -3.11056 0.04423 0.00694 -3.12146 3.10580 -0.03540 -0.01148 3.13051 3.10564 -0.04158 -0.00136 3.13461 -3.10580 0.04453 0.00114 -3.13171 -3.13976 0.00089 -0.01175 3.12891 0.00160 3.13613 -3.13919 -0.00466 3.13363 -0.00014 0.00040 -3.13338 0.00758 3.14133 -3.13440 -0.00066 -0.00022 3.13624 -3.13620 0.00025 0.00066 -3.13599 3.13354 -0.00311 3.13866 0.00207 0.00222 -3.13437 -3.13917 -0.00228 -0.00238 3.13450</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="198">0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="198">0.00016 0.00004 0.00017 -0.00001 0.00010 0.00003 0.00014 0.00016 0.00003 0.00002 0.00001 0.00000 -0.00007 0.00001 -0.00002 -0.00005 -0.00002 0.00002 -0.00009 0.00008 -0.00003 -0.00001 0.00003 -0.00001 -0.00015 0.00004 -0.00009 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00005 -0.00003 -0.00004 -0.00002 -0.00007 -0.00006 -0.00007 -0.00021 -0.00013 0.00001 0.00001 0.00002 -0.00004 0.00003 -0.00003 0.00001 0.00004 -0.00009 -0.00009 0.00005 0.00009 -0.00001 -0.00005 0.00006 -0.00004 -0.00006 0.00010 -0.00001 0.00006 -0.00006 -0.00001 0.00007 -0.00007 -0.00001 -0.00004 0.00010 -0.00006 -0.00007 0.00004 0.00003 0.00003 -0.00007 0.00004 0.00003 -0.00009 0.00006 -0.00006 -0.00005 0.00010 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00007 -0.00005 -0.00004 -0.00002 -0.00002 0.00006 -0.00002 -0.00003 0.00005 -0.00004 -0.00005 0.00008 -0.00005 0.00000 0.00005 0.00001 0.00004 -0.00011 -0.00010 -0.00012 -0.00011 0.00005 0.00014 0.00011 0.00016 -0.00015 -0.00012 -0.00070 -0.00064 -0.00064 -0.00042 -0.00036 -0.00036 -0.00030 -0.00032 -0.00021 -0.00064 -0.00067 -0.00056 0.00001 0.00007 0.00007 -0.00004 0.00002 0.00002 -0.00006 0.00000 0.00000 -0.00038 -0.00040 -0.00043 -0.00045 -0.00036 -0.00038 -0.00246 -0.00246 -0.00245 -0.00245 -0.00244 -0.00244 0.00003 0.00015 0.00004 0.00017 0.00008 -0.00003 0.00006 -0.00005 -0.00003 0.00003 -0.00003 0.00004 0.00001 0.00005 0.00001 0.00005 -0.00001 -0.00003 -0.00013 -0.00016 0.00005 -0.00010 0.00007 -0.00008 0.00000 -0.00005 0.00018 0.00013 -0.00017 -0.00012 -0.00006 -0.00001 0.00002 0.00004 -0.00004 -0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00004 0.00001 0.00002 -0.00001 -0.00006 -0.00002 -0.00005 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="198">-0.00002 0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00008 -0.00007 -0.00002 -0.00002 -0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00004 0.00002 0.00002 0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00008 0.00007 0.00002 -0.00002 -0.00001 0.00000 -0.00005 0.00005 0.00002 -0.00007 -0.00002 0.00007 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00008 0.00011 -0.00011 -0.00010 -0.00010 0.00000 -0.00007 0.00007 0.00007 0.00006 -0.00002 -0.00003 0.00019 0.00012 0.00013 0.00003 -0.00005 -0.00003 0.00014 0.00020 0.00015 0.00033 0.00039 0.00033 -0.00014 -0.00011 -0.00011 -0.00008 -0.00006 -0.00006 -0.00011 -0.00009 -0.00009 -0.00045 -0.00048 -0.00052 -0.00055 -0.00050 -0.00052 -0.00165 -0.00164 -0.00167 -0.00166 -0.00168 -0.00167 -0.00003 0.00003 0.00000 0.00006 -0.00010 0.00008 -0.00013 0.00005 0.00002 0.00006 0.00001 0.00005 -0.00004 -0.00001 -0.00003 0.00001 0.00009 0.00005 0.00003 -0.00001 -0.00007 0.00000 -0.00004 0.00003 -0.00007 0.00002 -0.00015 -0.00007 0.00020 0.00012 0.00002 -0.00006 0.00001 0.00000 -0.00002 -0.00004 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="198">0.00014 0.00005 0.00014 0.00000 0.00009 0.00001 0.00006 0.00008 0.00001 0.00000 -0.00001 0.00000 -0.00009 0.00000 -0.00002 -0.00003 -0.00001 0.00003 -0.00007 0.00008 -0.00003 0.00002 0.00005 0.00000 -0.00011 0.00005 -0.00007 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00004 -0.00002 -0.00001 -0.00002 -0.00007 -0.00005 -0.00007 -0.00013 -0.00005 0.00003 0.00000 0.00001 -0.00005 -0.00001 0.00002 0.00004 -0.00003 -0.00011 -0.00002 0.00004 0.00009 0.00002 -0.00005 0.00006 -0.00003 -0.00007 0.00011 -0.00002 0.00003 -0.00003 0.00001 0.00008 -0.00008 0.00001 -0.00003 0.00012 -0.00009 -0.00005 0.00003 0.00002 0.00003 -0.00006 0.00004 0.00002 -0.00010 0.00009 -0.00005 -0.00006 0.00011 0.00000 -0.00002 0.00002 0.00001 0.00003 -0.00004 0.00006 -0.00004 -0.00004 -0.00002 -0.00001 0.00006 -0.00002 -0.00002 0.00004 -0.00003 -0.00004 0.00007 -0.00003 -0.00002 0.00005 0.00009 0.00015 -0.00022 -0.00020 -0.00022 -0.00011 -0.00002 0.00020 0.00018 0.00023 -0.00017 -0.00014 -0.00051 -0.00053 -0.00051 -0.00039 -0.00041 -0.00039 -0.00016 -0.00012 -0.00007 -0.00032 -0.00028 -0.00023 -0.00012 -0.00004 -0.00004 -0.00012 -0.00004 -0.00004 -0.00017 -0.00009 -0.00008 -0.00083 -0.00088 -0.00095 -0.00100 -0.00086 -0.00091 -0.00411 -0.00410 -0.00412 -0.00411 -0.00412 -0.00411 0.00000 0.00018 0.00004 0.00023 -0.00002 0.00005 -0.00007 0.00000 -0.00001 0.00009 -0.00002 0.00008 -0.00003 0.00004 -0.00002 0.00006 0.00008 0.00002 -0.00011 -0.00017 -0.00002 -0.00011 0.00003 -0.00005 -0.00007 -0.00003 0.00003 0.00006 0.00004 0.00000 -0.00004 -0.00008 0.00003 0.00004 -0.00007 -0.00007 0.00004 0.00002 -0.00003 -0.00005 0.00002 -0.00001 0.00001 -0.00001 -0.00005 -0.00003 -0.00003 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="198">2.68355 2.80909 2.68179 2.81189 2.66159 1.86946 2.79002 2.79538 1.94650 2.92854 2.09403 2.11508 2.88194 2.09824 2.11344 2.87348 2.08926 2.09606 2.69710 2.67682 2.67794 2.68438 2.63422 2.06459 2.66726 2.63747 2.69044 2.07116 2.06518 2.66962 2.07278 2.66293 2.07328 2.08643 2.08619 2.67455 2.07531 2.67124 2.06748 1.84414 1.84077 1.93242 2.00625 1.95468 1.94478 1.93166 1.88873 1.97656 1.90522 1.90065 1.85863 1.95375 1.86359 1.97726 1.91443 1.90138 1.84964 1.95902 1.88204 1.89555 1.93681 1.92053 1.86691 2.08480 2.10055 2.09758 2.11127 2.11372 2.05767 2.04574 2.09534 2.14203 2.22331 1.92540 2.13447 1.93117 2.22950 2.12250 2.12857 2.08151 2.07310 2.03747 2.11984 2.12585 2.11872 2.08406 2.08038 2.12228 2.08357 2.07730 1.88329 1.90300 1.90268 1.90152 1.90212 1.96936 2.08523 2.09647 2.10148 2.08387 2.12331 2.07599 2.14515 2.03944 2.09859 3.13763 -0.00305 0.00338 -2.05948 2.06679 0.00062 -3.13328 -0.00247 2.06134 -2.06624 0.00138 3.13816 -3.10676 -1.01983 1.03646 0.93372 3.02066 -1.20624 3.04187 0.94654 -1.08291 -0.99369 -3.08901 1.16473 3.10635 0.96778 -1.04944 1.02936 -1.10921 -3.12643 -0.99327 -3.13183 1.13413 -0.69963 2.46606 1.36572 -1.75177 -2.90010 0.26559 -1.62070 1.48519 0.48654 -2.69075 2.54939 -0.62790 -3.11056 0.04441 0.00698 -3.12124 3.10577 -0.03535 -0.01155 3.13051 3.10563 -0.04148 -0.00138 3.13469 -3.10583 0.04457 0.00112 -3.13165 -3.13968 0.00091 -0.01185 3.12874 0.00158 3.13603 -3.13916 -0.00471 3.13356 -0.00017 0.00042 -3.13331 0.00762 3.14132 -3.13444 -0.00073 -0.00018 3.13628 -3.13627 0.00019 0.00070 -3.13597 3.13351 -0.00316 3.13867 0.00206 0.00223 -3.13439 -3.13922 -0.00231 -0.00241 3.13450</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">0.000023 0.000005 0.015606 0.003025</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.117302e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">11 17 12 17 20 37 5 6 27 7 21 22 8 23 24 9 25 26 10 13 15 16 11 28 12 14 14 29 30 18 31 19 32 33 34 20 35 20 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.42 1.4865 1.4191 1.488 1.4084 0.9893 1.4764 1.4792 1.03 1.5497 1.1081 1.1192 1.5251 1.1103 1.1184 1.5206 1.1056 1.1092 1.4273 1.4165 1.4171 1.4205 1.3939 1.0925 1.4115 1.3957 1.4238 1.096 1.0929 1.4127 1.0969 1.4092 1.0971 1.1041 1.104 1.4153 1.0982 1.4136 1.0941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">11 12 20 5 5 6 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 10 7 7 15 8 8 11 1 1 10 2 2 11 8 8 14 12 12 13 9 9 18 9 9 19 1 1 1 2 2 33 15 15 20 16 16 20 3 3 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">17 17 37 6 27 27 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 13 13 15 16 16 11 28 28 10 12 12 11 14 14 14 29 29 13 30 30 18 31 31 19 32 32 2 33 34 33 34 34 20 35 35 20 36 36 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">105.6657 105.4708 110.7237 114.9574 111.998 111.4257 110.6764 108.2158 113.2512 109.1616 108.8978 106.4898 111.943 106.7821 113.2894 109.6863 108.9358 105.9759 112.2466 107.8294 108.6084 110.975 110.0319 106.9672 119.4487 120.3548 120.1819 120.9622 121.1118 117.8956 117.2139 120.0469 122.7346 127.3894 110.3156 122.295 110.6462 127.7444 121.6079 121.9574 119.2674 118.7752 116.7409 121.4616 121.7959 121.3943 119.409 119.196 121.5975 119.3782 119.0225 107.9013 109.0358 109.0182 108.9505 108.9845 112.8323 119.4761 120.1198 120.4034 119.3988 121.6591 118.9415 122.9096 116.8523 120.2375</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="92">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">17 17 11 11 11 17 17 12 12 12 37 37 6 6 6 27 27 27 5 5 5 27 27 27 4 4 4 21 21 21 22 22 22 4 4 23 23 24 24 5 5 25 25 26 26 6 6 13 13 6 6 10 10 7 7 16 16 7 7 15 15 8 8 28 28 1 1 10 10 2 2 11 11 8 8 29 29 9 9 31 31 9 9 32 32 15 15 35 35 16 16 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">11 11 17 17 17 12 12 17 17 17 20 20 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">10 12 2 33 34 11 14 1 33 34 18 19 7 21 22 7 21 22 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 13 10 13 10 13 15 16 15 16 15 16 11 28 11 28 14 29 14 29 18 31 18 31 19 32 19 32 1 12 1 12 2 14 2 14 13 30 13 30 12 30 12 30 20 35 20 35 20 36 20 36 3 19 3 19 3 18 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">179.768 -0.1835 0.206 -117.9883 118.4313 0.042 -179.5223 -0.1533 118.0958 -118.4001 0.089 179.8115 -177.975 -58.4017 59.414 53.5209 173.0942 -69.0901 174.295 54.2399 -62.0423 -56.9159 -176.971 66.7468 177.9878 55.4524 -60.1262 58.9849 -63.5505 -179.1291 -56.9002 -179.4356 64.9858 -40.0381 141.3451 78.3048 -100.312 -166.114 15.2692 -92.6237 85.3302 28.1131 -153.933 146.3055 -35.7407 -178.2218 2.5341 0.3974 -178.8467 177.949 -2.0284 -0.6576 179.3649 177.94 -2.3821 -0.0779 179.6 -177.9494 2.5513 0.0654 -179.4339 -179.8951 0.0511 -0.673 179.2732 0.0918 179.6873 -179.8626 -0.2671 179.544 -0.008 0.0227 -179.5293 0.4345 179.9849 -179.5879 -0.0375 -0.0125 179.6932 -179.6911 0.0146 0.0377 -179.679 179.5387 -0.178 179.8319 0.1185 0.127 -179.5864 -179.861 -0.1307 -0.1366</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.08978"
                                 y3="1.595026"
                                 z3="0.752394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.362044"
                                 y3="-0.383999"
                                 z3="0.438554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.710312"
                                 y3="-0.088094"
                                 z3="-0.255096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.094334"
                                 y3="0.053453"
                                 z3="-0.05563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.356876"
                                 y3="-0.166543"
                                 z3="-0.341174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.954692"
                                 y3="-0.437541"
                                 z3="-1.178936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.182182"
                                 y3="0.35572"
                                 z3="0.849674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.400313"
                                 y3="-0.477713"
                                 z3="-0.745374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.651618"
                                 y3="0.262028"
                                 z3="0.55074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.970623"
                                 y3="0.692971"
                                 z3="-0.176762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.294956"
                                 y3="0.608889"
                                 z3="0.180929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.060186"
                                 y3="-0.581485"
                                 z3="-0.007513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.150645"
                                 y3="-1.640467"
                                 z3="-0.924337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.514928"
                                 y3="-1.718694"
                                 z3="-0.556997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.312379"
                                 y3="1.326158"
                                 z3="-0.079774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.370628"
                                 y3="-0.897832"
                                 z3="0.894182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.415212"
                                 y3="0.995661"
                                 z3="0.929176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.677292"
                                 y3="1.249764"
                                 z3="-0.36861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.730868"
                                 y3="-1.000448"
                                 z3="0.618005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.366081"
                                 y3="0.082807"
                                 z3="-0.012886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.620755"
                                 y3="0.406608"
                                 z3="-1.258269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.613284"
                                 y3="-1.228725"
                                 z3="-0.544327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.846009"
                                 y3="0.28682"
                                 z3="-2.022973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.632944"
                                 y3="-1.426254"
                                 z3="-1.576379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.889758"
                                 y3="1.405454"
                                 z3="1.069686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.932902"
                                 y3="-0.207318"
                                 z3="1.771146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.357258"
                                 y3="-0.428326"
                                 z3="0.812328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.374463"
                                 y3="1.592961"
                                 z3="-0.031201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.689098"
                                 y3="-2.525461"
                                 z3="-1.360707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.091321"
                                 y3="-2.627059"
                                 z3="-0.70267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.758305"
                                 y3="2.225752"
                                 z3="-0.349504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.859149"
                                 y3="-1.726898"
                                 z3="1.383188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.629083"
                                 y3="0.962681"
                                 z3="2.005381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.122509"
                                 y3="1.550518"
                                 z3="0.29913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.184979"
                                 y3="2.075807"
                                 z3="-0.854598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.305766"
                                 y3="-1.886519"
                                 z3="0.876586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-8.110962"
                                 y3="0.700499"
                                 z3="-0.693682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C16H17NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17NO3/c18-14-4-1-12(2-5-14)7-8-17-10-13-3-6-15-16(9-13)20-11-19-15/h1-6,9,17-18H,7-8,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,18,19,14,7,5,10,6,17,9,8,20,12,11,4,3,2,1/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,12.3,13.3,14.3,15.3,16.3/rA:37OOONCCCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s10;s2s11;s8;s12s13;s9;s9;s1s2;s15;s16;s3s18s19;s5;s5;s6;s6;s7;s7;s4;s10;s13;s14;s15;s16;s17;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.373540 0.000000 12.949528 14.092548 0.000000 5.289975 6.302362 7.808478 0.000000 6.771882 7.761249 6.354503 1.495307 0.000000 4.996030 5.644342 8.721117 1.497701 2.473587 0.000000 7.377450 8.586035 5.654884 2.468495 1.540132 3.818966 0.000000 3.711171 4.135913 10.130001 2.464837 3.791658 1.509771 4.923215 0.000000 8.844749 10.035107 4.152704 3.800440 2.499005 4.969836 1.502459 6.233217 0.000000 2.483518 3.611124 10.709742 2.949016 4.415093 2.519204 5.264856 1.420941 6.676005 0.000000 1.389526 2.307607 12.033385 4.243783 5.728620 3.755211 6.516489 2.372428 7.962733 1.374362 0.000000 2.305544 1.390256 12.782424 5.006511 6.439114 4.271772 7.352892 2.762269 8.770330 2.453397 1.427613 0.000000 4.127964 3.708000 10.991730 3.600702 4.778104 2.516756 5.964136 1.395358 7.215686 2.456870 2.755116 2.368197 0.000000 3.609113 2.486839 12.337200 4.788896 6.077321 3.834507 7.150748 2.459089 8.476014 2.888873 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3929443 0.0847538 0.0823986</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <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">15  C  1S</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">35  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="234">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                     <matrix cols="1"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">0.8165</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.9295 -111.5580 -116.5082</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.4977 10.4781 -2.8853</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.4024 0.7739 -4.1762 -8.4977 10.4781 -2.8853</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">51.8151 -8.9623 -0.2292 -14.2413 148.0957 -32.6196 14.6540 1.0159 -10.6094 34.5560</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13606.7811 -756.3664 -451.2770 -326.3153 746.4366 19.4428 -71.0475 77.1697 -71.5981 -2392.6834 -2489.9068 -203.6602 -122.9767 -19.5394 45.5839</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="4.901155"
                                 y3="1.707477"
                                 z3="0.831582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.481041"
                                 y3="-0.005942"
                                 z3="0.238604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.815652"
                                 y3="0.288052"
                                 z3="-0.37736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.081887"
                                 y3="-0.369374"
                                 z3="0.04455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.359825"
                                 y3="-0.383314"
                                 z3="-0.273221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.962206"
                                 y3="-0.883974"
                                 z3="-1.027031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.182943"
                                 y3="0.221109"
                                 z3="0.892444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.438185"
                                 y3="-0.710082"
                                 z3="-0.6847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.670778"
                                 y3="0.269246"
                                 z3="0.582228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.873887"
                                 y3="0.490008"
                                 z3="-0.046667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
                                 id="a11"
                                 x3="4.238076"
                                 y3="0.616126"
                                 z3="0.210558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="5.167156"
                                 y3="-0.387785"
                                 z3="-0.137776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.374924"
                                 y3="-1.717338"
                                 z3="-1.022845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.766294"
                                 y3="-1.57195"
                                 z3="-0.758204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.258213"
                                 y3="1.422425"
                                 z3="0.004881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.507147"
                                 y3="-0.853714"
                                 z3="0.821516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.339985"
                                 y3="1.335763"
                                 z3="0.866325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.630887"
                                 y3="1.461527"
                                 z3="-0.32666">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.87864"
                                 y3="-0.835052"
                                 z3="0.498388">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.439817"
                                 y3="0.326919"
                                 z3="-0.078746">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.519426"
                                 y3="0.225577"
                                 z3="-1.185199">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.752053"
                                 y3="-1.4064"
                                 z3="-0.501633">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="0.720671"
                                 y3="-0.307587"
                                 z3="-1.944795">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="0.771927"
                                 y3="-1.957003"
                                 z3="-1.278444">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.78821"
                                 y3="1.233525"
                                 z3="1.096265">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-2.00426"
                                 y3="-0.385487"
                                 z3="1.803698">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="0.282489"
                                 y3="-0.823728"
                                 z3="0.946936">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.147076"
                                 y3="1.257293"
                                 z3="0.230194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.02251"
                                 y3="-2.637417"
                                 z3="-1.502945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.486708"
                                 y3="-2.350919"
                                 z3="-1.020007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.636645"
                                 y3="2.306124"
                                 z3="-0.184509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.079663"
                                 y3="-1.756035"
                                 z3="1.276242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.671261"
                                 y3="1.276271"
                                 z3="1.917871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.915674"
                                 y3="2.070414"
                                 z3="0.27674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.065461"
                                 y3="2.368083"
                                 z3="-0.768682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.524828"
                                 y3="-1.697525"
                                 z3="0.687006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-8.11236"
                                 y3="1.144887"
                                 z3="-0.772906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C16H17NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17NO3/c18-14-4-1-12(2-5-14)7-8-17-10-13-3-6-15-16(9-13)20-11-19-15/h1-6,9,17-18H,7-8,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,18,19,14,7,5,10,6,17,9,8,20,12,11,4,3,2,1/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,12.3,13.3,14.3,15.3,16.3/rA:37OOONCCCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s10;s2s11;s8;s12s13;s9;s9;s1s2;s15;s16;s3s18s19;s5;s5;s6;s6;s7;s7;s4;s10;s13;s14;s15;s16;s17;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.404885 0.000000 12.852762 14.312976 0.000000 5.306417 6.412402 7.936079 0.000000 6.692673 7.866610 6.491477 1.476384 0.000000 5.068075 5.729774 8.879555 1.479209 2.492131 0.000000 7.238607 8.691586 5.774452 2.489388 1.549717 3.846758 0.000000 3.769606 4.206303 10.306886 2.489985 3.834185 1.525104 4.970847 0.000000 8.695327 10.161359 4.254544 3.844402 2.549142 5.038270 1.520593 6.315348 0.000000 2.522572 3.652247 10.696560 2.922690 4.328780 2.550189 5.150317 1.427284 6.578516 0.000000 1.419997 2.327799 12.072516 4.274654 5.706962 3.809626 6.469195 2.408303 7.925177 1.393945 0.000000 2.323905 1.419070 13.002595 5.088569 6.528388 4.326498 7.446883 2.801836 8.891522 2.457215 1.411512 0.000000 4.183018 3.764052 11.387152 3.714893 4.975883 2.552592 6.189975 1.416469 7.494310 2.465023 2.776935 2.400657 0.000000 3.646951 2.527125 12.724387 4.902476 6.259186 3.875135 7.364210 2.483609 8.739047 2.887761 2.450549 1.395660 1.423757 0.000000 9.201016 10.836347 3.753437 4.695592 3.426176 5.799749 2.556887 7.061505 1.417121 7.192976 8.536939 9.598687 8.317398 9.538884 0.000000 9.750690 11.036249 3.699613 4.679477 3.365317 5.773375 2.561680 7.108232 1.420498 7.552417 8.888905 9.732907 8.140919 9.434410 2.430982 0.000000 1.486476 1.487987 14.248738 6.538088 7.971253 6.118214 8.595548 4.670676 10.071422 3.682757 2.316448 2.313951 4.656391 3.683802 10.633504 11.065989 0.000000 10.598392 12.213590 2.480487 6.010473 4.652769 7.032835 3.861758 8.363851 2.467720 8.564661 9.919664 10.956887 9.575724 10.839262 1.412687 2.818057 12.030828 0.000000 11.080588 12.390182 2.404229 5.995891 4.606423 7.009027 3.863797 8.401481 2.470052 8.869024 10.224318 11.073137 9.419183 10.744145 2.822328 1.409167 12.415418 2.452827 0.000000 11.460902 12.929040 1.408405 6.559928 5.133085 7.560122 4.367537 8.958876 2.847418 9.315186 10.685725 11.629106 10.069729 11.386145 2.442647 2.437125 12.854348 1.415332 1.413570 0.000000 6.891102 8.129470 6.348147 2.104864 1.108117 2.722979 2.181026 4.097394 2.784604 4.546139 5.937128 6.795858 5.268390 6.551619 3.217093 3.757427 8.198269 4.378216 4.791883 5.044279 0.000000 7.465846 8.384096 6.297130 2.176482 1.119250 2.813569 2.185841 4.251642 2.768402 5.020226 6.362347 7.003243 5.162774 6.525495 3.813089 3.105919 8.652852 4.827109 4.284297 5.015811 1.784580 0.000000 5.407883 6.167664 8.699451 2.090300 2.669899 1.110339 4.093949 2.167878 5.099353 2.979158 4.227402 4.800310 3.143636 4.401554 5.619916 5.939766 6.494589 6.788992 7.056788 7.426797 2.424723 3.066670 0.000000 5.910258 6.221098 8.921812 2.178769 2.833962 1.118395 4.264760 2.164200 5.306214 3.453024 4.566433 4.804332 2.626474 4.046466 6.194333 5.787547 6.815103 7.320401 6.974664 7.659296 3.165856 2.697605 1.779670 0.000000 6.711355 8.405497 6.276587 2.678181 2.161752 4.069026 1.105597 4.981151 2.176724 4.857392 6.122237 7.247664 6.313175 7.366904 2.706975 3.438703 8.132090 4.104006 4.622562 4.882625 2.508642 3.086064 4.232913 4.730012 0.000000 7.280815 8.636777 6.243632 2.728896 2.174602 4.130549 1.109176 5.102236 2.167474 5.290242 6.519822 7.429572 6.220836 7.335629 3.403614 2.729169 8.571336 4.593725 4.112999 4.870860 3.089008 2.533856 4.634924 4.435818 1.779984 0.000000 5.268053 6.292262 8.280682 1.030038 2.092831 2.088586 2.678247 2.705953 4.117756 3.070585 4.273418 5.022611 3.773822 4.855085 5.152731 4.791372 6.431420 6.466255 6.177445 6.896767 2.982271 2.564609 2.969935 2.544834 2.922736 2.480991 0.000000 2.854695 4.514320 10.028185 2.635434 3.904276 2.751282 4.501257 2.189142 5.911648 1.092535 2.187181 3.458694 3.453425 3.980182 6.411377 7.006047 4.241617 7.800545 8.298310 8.642671 4.063374 4.778497 3.035466 3.807719 4.029531 4.733734 2.884623 0.000000 5.278014 4.681782 11.282335 4.023186 5.079180 2.746983 6.403577 2.173840 7.589252 3.453060 3.872885 3.394707 1.096010 2.175004 8.471410 8.079632 5.692560 9.647087 9.299695 10.017548 5.378372 5.031350 3.304816 2.361883 6.699486 6.424445 4.098671 4.351887 0.000000 4.499093 2.841077 13.576817 5.854220 7.162694 4.756375 8.312421 3.478257 9.658777 3.980590 3.446264 2.175854 2.204782 1.092854 10.500095 10.271805 4.228234 11.773547 11.566093 12.259640 7.466695 7.318503 5.267405 4.738262 8.381604 8.243230 5.769323 5.073001 2.527366 0.000000 8.618865 10.387119 4.644772 4.586746 3.524891 5.660035 2.760501 6.800827 2.176677 6.760496 8.063708 9.206859 8.127309 9.272431 1.096877 3.428475 10.078641 2.170381 3.919168 3.433105 3.132519 4.175535 5.377387 6.229483 2.491497 3.723227 5.141571 5.892661 8.397692 10.277241 0.000000 9.635804 10.754905 4.568403 4.556138 3.417998 5.611238 2.766576 6.886338 2.179588 7.426079 8.714792 9.453846 7.801164 9.078756 3.427950 1.097133 10.876411 3.915137 2.165545 3.427100 4.066975 2.949721 5.959553 5.486777 3.771023 2.542421 4.472807 6.996187 7.677341 9.856069 4.339492 0.000000 2.121141 2.121366 14.700861 7.045376 8.488430 6.777346 8.975622 5.351440 10.476440 4.347145 3.044848 3.042548 5.336229 4.347716 11.096589 11.432219 1.104098 12.506602 12.805179 13.296169 8.821585 9.165311 7.268997 7.447995 8.499383 8.833976 6.794786 4.828754 6.350773 4.815683 10.570408 11.188785 0.000000 2.120817 2.121701 14.853170 7.259967 8.649112 6.772889 9.305045 5.357559 10.742928 4.351818 3.047765 3.044977 5.345362 4.354051 11.195961 11.803735 1.103966 12.575812 13.121941 13.473503 8.757375 9.371424 6.997727 7.508950 8.782347 9.377008 7.268038 4.837651 6.362993 4.824074 10.565025 11.684954 1.839487 0.000000 11.102428 12.808799 2.746421 6.778267 5.473451 7.747949 4.737381 9.044012 3.458986 9.162991 10.497196 11.582942 10.289613 11.526096 2.181471 3.916254 12.555239 1.098217 3.449702 2.186894 5.042842 5.737903 7.388778 8.106547 4.802095 5.540094 7.309409 8.347297 10.401221 12.481376 2.498849 5.013327 13.062684 13.026565 0.000000 11.923424 13.123077 2.596462 6.769448 5.415389 7.723695 4.751350 9.120977 3.467675 9.677780 11.019078 11.793989 10.046347 11.383930 3.916239 2.191152 13.218791 3.436024 1.094073 2.166097 5.679571 4.927170 7.832979 7.561280 5.585168 4.837766 6.868089 9.172870 9.840272 12.149808 5.013018 2.515841 13.582903 13.964698 4.342719 0.000000 13.124117 14.673612 0.989271 8.372987 6.941311 9.302074 6.227739 10.712735 4.725546 11.029683 12.400808 13.382750 11.841135 13.162110 3.941628 4.419745 14.546264 2.541083 3.244357 1.987040 6.669475 6.858291 9.028036 9.423791 6.595189 6.803662 8.792427 10.308970 11.782364 14.043374 4.661191 5.373732 15.027075 15.093050 2.384538 3.568039 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2976353 0.0836033 0.0805120</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= 217 217 218 218 218 MxSgAt= 37 MxSgA2= 37.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 11935 NPrTT= 61197 LenC2= 9322 LenP2D= 29686.</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= 234 RedAO= T EigKep= 5.45D-04 NBF= 234</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 216 216 216 216 216 MxSgAt= 37 MxSgA2= 37.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-898.804464760694</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.884284183931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079819423237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.070225600103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.185941416172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.080412132535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010186532432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.112388694460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031976561926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.113802338690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001413644230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.113848652898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046314207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.113867116145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018463247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.113692801174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000174314971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.113692560144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000241030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.113693171054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000610910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.113693223660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.113693238064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.113693238402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.113693238503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.113693238497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-899.113693238</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.954933094696e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.822401500475e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.665219620520e+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=384675780.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      185700 IEndB=      185700 NGot=   402653184 MDV=    24466225</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    24466225 LenY=    24411028</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=  27495 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">2.88762892e-02 2.27295676e-01 -2.25168731e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000782492 0.015963768 0.005184784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014683962 -0.008473273 0.001408166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025717037 -0.001840246 -0.005023666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007108413 -0.007345005 -0.014764801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010524917 0.012300544 0.004353836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003016452 0.010882030 -0.001011744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003815022 0.005945753 0.003001480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011423287 0.002463114 -0.004307679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007292993 0.001083169 0.007786490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006909816 0.002173205 -0.001322319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006725016 -0.017183539 -0.003648871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011567975 0.013477432 0.001151883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002405379 -0.009746164 -0.002510398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000517178 -0.007250791 -0.002727682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003153862 0.004928502 -0.001978883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003370444 -0.003521841 0.001602658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005318350 0.003265636 0.002650177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001127055 -0.000865040 -0.000064563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001500586 -0.001012858 -0.000537172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000206975 -0.004072566 0.001621447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000960911 -0.001265065 0.003221654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000020740 -0.003593393 -0.000071136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001939126 -0.002872572 0.003220611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000470114 -0.002563063 0.001444418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000624911 -0.002975517 -0.004406315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000685130 -0.003235666 -0.001611991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001466650 -0.001983020 0.004428542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001343449 0.001348436 0.000216917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003437129 -0.002446152 -0.001824716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003271244 -0.003551470 -0.000189082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002776110 0.003239916 -0.000118335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002677637 -0.002762631 0.002525683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006541433 0.003786946 0.002492764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006171856 0.003381069 0.003673376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005067470 0.006171402 -0.003828398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003422321 -0.002538090 0.000401666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000496500 0.000687037 -0.000438799</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.025717037</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005840836</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-899.122786193204</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.122805075196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018881992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.122805082024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.122805154616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.122805165387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.122805166812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.122805166842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.122805166845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-899.122805167</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.947434379493e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.793070713007e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.651018725900e+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=384675780.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      185700 IEndB=      185700 NGot=   402653184 MDV=    24466225</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    24466225 LenY=    24411028</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=  27495 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="234">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="234">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="234">-18.807940 -18.807329 -18.791796 -13.981688 -10.015535 -9.967076 -9.966327 -9.966016 -9.925550 -9.920271 -9.914270 -9.912909 -9.910004 -9.909926 -9.907797 -9.906057 -9.905871 -9.905831 -9.903172 -9.898690 -1.024599 -0.968655 -0.941512 -0.826057 -0.783692 -0.777142 -0.713622 -0.695743 -0.684000 -0.678911 -0.649720 -0.623499 -0.590789 -0.566503 -0.560910 -0.554011 -0.542001 -0.526452 -0.492503 -0.466047 -0.461198 -0.458452 -0.449622 -0.435408 -0.429918 -0.417408 -0.401225 -0.395240 -0.390604 -0.383053 -0.376920 -0.375323 -0.363241 -0.355237 -0.353792 -0.345380 -0.333509 -0.325255 -0.321166 -0.314142 -0.311976 -0.311604 -0.302776 -0.299309 -0.291143 -0.279721 -0.267876 -0.228081 -0.217583 -0.192826 -0.180539 -0.171004 -0.039907 -0.036413 -0.026890 -0.024411 0.028481 0.032152 0.053806 0.069570 0.073407 0.084931 0.091603 0.100112 0.103312 0.104074 0.111251 0.120261 0.130624 0.136073 0.144391 0.150467 0.152478 0.156364 0.160672 0.167547 0.173487 0.176353 0.179615 0.181799 0.188340 0.191429 0.198989 0.205887 0.218700 0.224712 0.232248 0.235396 0.237663 0.243491 0.247360 0.266860 0.274680 0.284386 0.287618 0.292882 0.304249 0.306523 0.313133 0.318139 0.322052 0.328394 0.331794 0.336826 0.340376 0.348651 0.356403 0.361712 0.365790 0.370399 0.375759 0.381252 0.388633 0.389472 0.396302 0.402841 0.408766 0.412595 0.416953 0.421448 0.428583 0.431796 0.436315 0.439933 0.454993 0.462820 0.468906 0.493314 0.493937 0.504065 0.507274 0.513864 0.516554 0.547269 0.583345 0.587659 0.617800 0.619490 0.631022 0.643476 0.647537 0.677092 0.690945 0.705377 0.711622 0.729681 0.734187 0.746330 0.754517 0.765831 0.781711 0.790184 0.814335 0.816559 0.829070 0.840754 0.860186 0.879782 0.904034 0.910904 0.929237 0.939519 0.949113 0.960108 0.970117 0.980908 0.988538 1.008846 1.024163 1.036281 1.042101 1.048455 1.052602 1.070838 1.077950 1.090387 1.121062 1.139957 1.161680 1.165496 1.168769 1.187509 1.194664 1.218722 1.286349 1.338462 1.351950 1.378868 1.424742 1.456786 1.561943 1.716335 1.743172 1.752113 22.284215 22.319495 22.457512 22.511066 22.528255 22.564041 22.573150 22.575451 22.609776 22.637468 22.660857 22.671901 22.696529 22.706934 22.777502 22.780023 31.510094 41.518679 41.531508 41.544560</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="234">29.116492 29.116452 29.117026 22.048841 15.959747 15.957518 15.954017 15.953891 15.958022 15.958970 15.955855 15.955192 15.955775 15.954837 15.955164 15.955106 15.953534 15.955910 15.954730 15.956515 2.307834 2.581933 2.815803 1.724474 1.573207 1.540384 1.554602 1.703406 1.694916 1.601884 1.679806 1.726850 1.775174 1.549355 1.568071 1.524680 1.635396 1.553284 1.448647 1.709519 1.395067 1.185221 1.365201 1.302531 1.262416 1.479283 1.343454 1.276693 1.342350 1.427072 1.254098 1.259830 1.427280 1.343827 1.268620 1.466427 1.592238 1.331711 1.582015 2.525953 2.022991 1.585865 1.599399 1.539919 1.524883 1.528252 1.414259 1.132671 1.423873 1.654935 1.911621 1.638946 1.367911 1.514615 1.662953 1.654246 2.124151 1.466862 2.390933 1.241365 2.015080 1.307726 1.399526 1.597949 1.237607 1.526679 1.297959 1.301255 1.556840 1.386027 1.591637 1.320564 1.286268 1.307935 1.405845 1.304592 1.372420 1.481500 1.659394 1.279470 1.434987 1.813863 1.386706 2.147927 1.207446 1.469486 1.422842 1.166272 1.204778 1.265834 1.701370 1.426918 1.682224 1.386857 1.571177 1.516245 1.414278 1.409658 1.502898 1.415033 1.586152 1.399411 1.610674 1.707267 1.468045 1.581853 1.879149 2.029401 1.761501 1.704258 1.847203 2.049222 1.993024 1.965698 1.979850 1.711702 1.643265 1.665025 2.094064 1.695518 2.512015 1.824803 1.923351 2.012013 1.762578 2.374433 1.981960 1.963392 2.106273 1.725878 2.178718 1.822764 1.799814 2.274032 2.448853 2.382957 3.270018 3.129659 2.921860 2.498355 2.250461 1.798965 2.534057 2.298802 2.581017 2.322888 2.230037 2.410693 2.320233 2.509327 2.367294 2.439407 2.733665 2.669215 2.631519 2.827671 2.935412 2.920451 2.792208 2.845804 2.920786 2.888493 2.809456 2.760381 2.936284 2.894121 3.016465 2.865115 2.849646 2.803397 2.822021 2.838608 2.875387 2.904170 2.596858 2.956699 2.625522 2.762011 2.759232 2.820853 2.560124 2.605412 2.734428 2.579029 2.942556 2.713988 2.759215 2.775092 2.887676 2.956822 3.496897 5.070563 5.359887 5.509686 57.407135 57.406635 57.392575 57.409969 57.410011 57.403371 57.406629 57.403524 57.405092 57.396863 57.390073 57.382509 57.396159 57.399252 57.383176 57.383274 80.073158 105.845684 105.844892 105.838839</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.947434379493D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2813.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-23T22:34:46.000+02:00</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="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.253405 -0.250272 -0.430209 -0.284086 -0.381631 -0.500201 -0.580306 0.483617 0.508589 -0.477742 0.198405 0.160882 -0.471068 -0.333116 -0.387855 -0.389564 -0.218762 -0.418332 -0.364802 0.295719 0.223413 0.205063 0.218053 0.195270 0.227722 0.202526 0.249837 0.291358 0.241557 0.253727 0.240427 0.238659 0.237115 0.237403 0.225696 0.254324 0.351987</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="67">-9.96708 -9.96633 -9.96602 -9.92555 -9.92027 -9.91427 -9.91291 -9.91000 -9.90993 -9.90780 -9.90606 -9.90587 -9.90583 -9.90317 -9.89869 -1.02460 -0.96865 -0.94151 -0.82606 -0.78369 -0.77714 -0.71362 -0.69574 -0.68400 -0.67891 -0.64972 -0.62350 -0.59079 -0.56650 -0.56091 -0.55401 -0.54200 -0.52645 -0.49250 -0.46605 -0.46120 -0.45845 -0.44962 -0.43541 -0.42992 -0.41741 -0.40123 -0.39524 -0.39060 -0.38305 -0.37692 -0.37532 -0.36324 -0.35524 -0.35379 -0.34538 -0.33351 -0.32526 -0.32117 -0.31414 -0.31198 -0.31160 -0.30278 -0.29931 -0.29114 -0.27972 -0.26788 -0.22808 -0.21758 -0.19283 -0.18054 -0.17100</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="162">-0.03991 -0.03641 -0.02689 -0.02441 0.02848 0.03215 0.05381 0.06957 0.07341 0.08493 0.09160 0.10011 0.10331 0.10407 0.11125 0.12026 0.13062 0.13607 0.14439 0.15047 0.15248 0.15636 0.16067 0.16755 0.17349 0.17635 0.17961 0.18180 0.18834 0.19143 0.19899 0.20589 0.21870 0.22471 0.23225 0.23540 0.23766 0.24349 0.24736 0.26686 0.27468 0.28439 0.28762 0.29288 0.30425 0.30652 0.31313 0.31814 0.32205 0.32839 0.33179 0.33683 0.34038 0.34865 0.35640 0.36171 0.36579 0.37040 0.37576 0.38125 0.38863 0.38947 0.39630 0.40284 0.40877 0.41259 0.41695 0.42145 0.42858 0.43180 0.43632 0.43993 0.45499 0.46282 0.46891 0.49331 0.49394 0.50406 0.50727 0.51386 0.51655 0.54727 0.58335 0.58766 0.61780 0.61949 0.63102 0.64348 0.64754 0.67709 0.69095 0.70538 0.71162 0.72968 0.73419 0.74633 0.75452 0.76583 0.78171 0.79018 0.81434 0.81656 0.82907 0.84075 0.86019 0.87978 0.90403 0.91090 0.92924 0.93952 0.94911 0.96011 0.97012 0.98091 0.98854 1.00885 1.02416 1.03628 1.04210 1.04845 1.05260 1.07084 1.07795 1.09039 1.12106 1.13996 1.16168 1.16550 1.16877 1.18751 1.19466 1.21872 1.28635 1.33846 1.35195 1.37887 1.42474 1.45679 1.56194 1.71634 1.74317 1.75211 22.28421 22.31950 22.45751 22.51107 22.52826 22.56404 22.57315 22.57545 22.60978 22.63747 22.66086 22.67190 22.69653 22.70693 22.77750 22.78002 31.51009 41.51868 41.53151 41.54456</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="234">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.57833829e-02 2.53197948e-01 -1.78731170e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0401 0.6436 -0.4543</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.7888</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.6879 -108.2581 -117.3032</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.1495 8.8960 -2.6719</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.9381 5.4916 -3.5535 -8.1495 8.8960 -2.6719</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">73.8971 -9.6842 1.8302 -16.4935 149.9424 -21.8151 16.9144 -3.9737 -11.0802 41.4606</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14593.1737 -841.4310 -443.9254 -275.1880 713.1407 70.0668 -107.8548 103.9936 -109.5196 -2254.0689 -2552.6776 -213.2454 -138.6037 4.4582 51.3970</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">-899.1228052</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.998E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.456E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.4409644,4.0828743,-2.6419098,-6.0589829,6.6139732,-1.9864636</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H17N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0157834 0.2531979 -0.1787312</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="4.90115457"
                        y3="1.70747708"
                        z3="0.83158236">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000006054 0.000013023 0.000011612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000007009 -0.000001198 0.000003300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000006717 0.000002451 -0.000002397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000008555 -0.000040913 -0.000020212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000027859 0.000001795 0.000012067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000003690 0.000009895 0.000031283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000007313 -0.000004416 0.000002836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000003587 0.000011128 0.000000795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000002308 0.000006006 -0.000007427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000021345 -0.000006220 -0.000017372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001510 -0.000014284 -0.000007054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000007383 0.000010443 0.000004253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000018624 -0.000009675 0.000008939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000011947 -0.000013739 -0.000013592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000003467 0.000005176 0.000014220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000012603 -0.000005812 -0.000008746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000008769 0.000003193 0.000004509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000012523 0.000004163 -0.000003854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000018653 -0.000002551 -0.000003172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000020670 0.000001718 0.000004545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003428 0.000002569 0.000000267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002839 -0.000001016 -0.000001991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001052 0.000006199 -0.000004571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002869 0.000002862 -0.000011295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001365 0.000001218 -0.000003580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003420 0.000005995 0.000006640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003165 0.000016088 -0.000009190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000006148 0.000002013 0.000008009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000006624 0.000004597 -0.000002766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000003725 0.000005125 0.000000980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001636 -0.000003418 0.000002468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001747 -0.000001023 -0.000001786</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000004376 -0.000005884 -0.000001658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000004584 -0.000003324 -0.000001313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000001665 -0.000002555 0.000004405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000004291 0.000000868 -0.000001225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000000149 -0.000000497 0.000002074</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="6.48104083"
                        y3="-0.00594235"
                        z3="0.2386038"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-7.81565225"
                        y3="0.28805197"
                        z3="-0.37735992"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.08188744"
                        y3="-0.36937381"
                        z3="0.04455019"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.35982549"
                        y3="-0.38331365"
                        z3="-0.27322077"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.96220552"
                        y3="-0.88397368"
                        z3="-1.02703096"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.18294294"
                        y3="0.22110881"
                        z3="0.89244403"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.43818487"
                        y3="-0.71008243"
                        z3="-0.68470043"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.67077766"
                        y3="0.26924614"
                        z3="0.58222807"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.8738867"
                        y3="0.49000799"
                        z3="-0.04666709"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.23807552"
                        y3="0.61612633"
                        z3="0.21055782"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.16715599"
                        y3="-0.38778514"
                        z3="-0.13777618"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.37492394"
                        y3="-1.71733784"
                        z3="-1.02284493"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.76629423"
                        y3="-1.57194983"
                        z3="-0.75820423"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.25821266"
                        y3="1.42242514"
                        z3="0.00488143"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.50714744"
                        y3="-0.85371444"
                        z3="0.8215162"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.33998536"
                        y3="1.33576322"
                        z3="0.8663251"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.6308872"
                        y3="1.4615274"
                        z3="-0.32665999"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.87863957"
                        y3="-0.83505185"
                        z3="0.49838813"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.43981666"
                        y3="0.32691902"
                        z3="-0.0787458"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.51942609"
                        y3="0.2255766"
                        z3="-1.18519909"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.75205263"
                        y3="-1.40639998"
                        z3="-0.50163309"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.72067073"
                        y3="-0.30758655"
                        z3="-1.94479478"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.77192655"
                        y3="-1.95700329"
                        z3="-1.27844409"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.78821046"
                        y3="1.23352549"
                        z3="1.09626456"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.00426028"
                        y3="-0.38548721"
                        z3="1.80369816"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.28248853"
                        y3="-0.82372775"
                        z3="0.94693641"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.14707585"
                        y3="1.25729279"
                        z3="0.23019386"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.02251022"
                        y3="-2.63741721"
                        z3="-1.50294456"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.48670802"
                        y3="-2.35091933"
                        z3="-1.02000731"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.636645"
                        y3="2.30612424"
                        z3="-0.18450882"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.07966265"
                        y3="-1.7560346"
                        z3="1.27624163"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.67126079"
                        y3="1.27627053"
                        z3="1.91787142"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.91567449"
                        y3="2.07041397"
                        z3="0.27674031"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.06546105"
                        y3="2.36808296"
                        z3="-0.76868157"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.52482848"
                        y3="-1.69752468"
                        z3="0.68700577"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-8.11235964"
                        y3="1.14488694"
                        z3="-0.77290566"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17609999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H17NO3/c18-14-4-1-12(2-5-14)7-8-17-10-13-3-6-15-16(9-13)20-11-19-15/h1-6,9,17-18H,7-8,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,18,19,14,7,5,10,6,17,9,8,20,12,11,4,3,2,1/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,12.3,13.3,14.3,15.3,16.3/rA:37OOONCCCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s10;s2s11;s8;s12s13;s9;s9;s1s2;s15;s16;s3s18s19;s5;s5;s6;s6;s7;s7;s4;s10;s13;s14;s15;s16;s17;s17;s18;s19;s3;/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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000293381</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Apr-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">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H17NO3)]</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="4.90116"
                        y3="1.70748"
                        z3="0.83158"/>
                  <atom elementType="O"
                        id="a2"
                        x3="6.48104"
                        y3="-0.00594"
                        z3="0.2386"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-7.81565"
                        y3="0.28805"
                        z3="-0.37736"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.08189"
                        y3="-0.36937"
                        z3="0.04455"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.35983"
                        y3="-0.38331"
                        z3="-0.27322"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.96221"
                        y3="-0.88397"
                        z3="-1.02703"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.18294"
                        y3="0.22111"
                        z3="0.89244"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.43819"
                        y3="-0.71008"
                        z3="-0.6847"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.67078"
                        y3="0.26925"
                        z3="0.58223"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.87389"
                        y3="0.49001"
                        z3="-0.04667"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.23808"
                        y3="0.61613"
                        z3="0.21056"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.16716"
                        y3="-0.38779"
                        z3="-0.13778"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.37492"
                        y3="-1.71734"
                        z3="-1.02285"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.76629"
                        y3="-1.57195"
                        z3="-0.7582"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.25821"
                        y3="1.42243"
                        z3="0.00488"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.50715"
                        y3="-0.85371"
                        z3="0.82152"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.33999"
                        y3="1.33576"
                        z3="0.86633"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.63089"
                        y3="1.46153"
                        z3="-0.32666"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.87864"
                        y3="-0.83505"
                        z3="0.49839"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.43982"
                        y3="0.32692"
                        z3="-0.07875"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.51943"
                        y3="0.22558"
                        z3="-1.1852"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.75205"
                        y3="-1.4064"
                        z3="-0.50163"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.72067"
                        y3="-0.30759"
                        z3="-1.9448"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.77193"
                        y3="-1.9570"
                        z3="-1.27844"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.78821"
                        y3="1.23353"
                        z3="1.09627"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.00426"
                        y3="-0.38549"
                        z3="1.8037"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.28249"
                        y3="-0.82373"
                        z3="0.94694"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.14708"
                        y3="1.25729"
                        z3="0.23019"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.02251"
                        y3="-2.63742"
                        z3="-1.50295"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.48671"
                        y3="-2.35092"
                        z3="-1.02001"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.63665"
                        y3="2.30612"
                        z3="-0.18451"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.07966"
                        y3="-1.75604"
                        z3="1.27624"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.67126"
                        y3="1.27627"
                        z3="1.91787"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.91567"
                        y3="2.07041"
                        z3="0.27674"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.06546"
                        y3="2.36808"
                        z3="-0.76868"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.52483"
                        y3="-1.69753"
                        z3="0.68701"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-8.11236"
                        y3="1.14489"
                        z3="-0.77291"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <formula concise="C16H17NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17609999999985</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/C16H17NO3/c18-14-4-1-12(2-5-14)7-8-17-10-13-3-6-15-16(9-13)20-11-19-15/h1-6,9,17-18H,7-8,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,18,19,14,7,5,10,6,17,9,8,20,12,11,4,3,2,1/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,12.3,13.3,14.3,15.3,16.3/rA:37OOONCCCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s10;s2s11;s8;s12s13;s9;s9;s1s2;s15;s16;s3s18s19;s5;s5;s6;s6;s7;s7;s4;s10;s13;s14;s15;s16;s17;s17;s18;s19;s3;/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-20784.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=000293381-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000293381</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000126 0.000035 0.077732 0.028413</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">-3.828327e-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">1348.1857863613</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">234</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">548</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">234</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.901155"
                                 y3="1.707477"
                                 z3="0.831582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.481041"
                                 y3="-0.005942"
                                 z3="0.238604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.815652"
                                 y3="0.288052"
                                 z3="-0.37736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.081887"
                                 y3="-0.369374"
                                 z3="0.04455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.359825"
                                 y3="-0.383314"
                                 z3="-0.273221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.962206"
                                 y3="-0.883974"
                                 z3="-1.027031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.182943"
                                 y3="0.221109"
                                 z3="0.892444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.438185"
                                 y3="-0.710082"
                                 z3="-0.6847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.670778"
                                 y3="0.269246"
                                 z3="0.582228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.873887"
                                 y3="0.490008"
                                 z3="-0.046667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.238076"
                                 y3="0.616126"
                                 z3="0.210558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.167156"
                                 y3="-0.387785"
                                 z3="-0.137776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.374924"
                                 y3="-1.717338"
                                 z3="-1.022845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.766294"
                                 y3="-1.57195"
                                 z3="-0.758204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.258213"
                                 y3="1.422425"
                                 z3="0.004881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.507147"
                                 y3="-0.853714"
                                 z3="0.821516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.339985"
                                 y3="1.335763"
                                 z3="0.866325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.630887"
                                 y3="1.461527"
                                 z3="-0.32666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.87864"
                                 y3="-0.835052"
                                 z3="0.498388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.439817"
                                 y3="0.326919"
                                 z3="-0.078746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.519426"
                                 y3="0.225577"
                                 z3="-1.185199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.752053"
                                 y3="-1.4064"
                                 z3="-0.501633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.720671"
                                 y3="-0.307587"
                                 z3="-1.944795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.771927"
                                 y3="-1.957003"
                                 z3="-1.278444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.78821"
                                 y3="1.233525"
                                 z3="1.096265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.00426"
                                 y3="-0.385487"
                                 z3="1.803698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.282489"
                                 y3="-0.823728"
                                 z3="0.946936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.147076"
                                 y3="1.257293"
                                 z3="0.230194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.02251"
                                 y3="-2.637417"
                                 z3="-1.502945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.486708"
                                 y3="-2.350919"
                                 z3="-1.020007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.636645"
                                 y3="2.306124"
                                 z3="-0.184509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.079663"
                                 y3="-1.756035"
                                 z3="1.276242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.671261"
                                 y3="1.276271"
                                 z3="1.917871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.915674"
                                 y3="2.070414"
                                 z3="0.27674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.065461"
                                 y3="2.368083"
                                 z3="-0.768682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.524828"
                                 y3="-1.697525"
                                 z3="0.687006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-8.11236"
                                 y3="1.144887"
                                 z3="-0.772906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C16H17NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17NO3/c18-14-4-1-12(2-5-14)7-8-17-10-13-3-6-15-16(9-13)20-11-19-15/h1-6,9,17-18H,7-8,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,18,19,14,7,5,10,6,17,9,8,20,12,11,4,3,2,1/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,12.3,13.3,14.3,15.3,16.3/rA:37OOONCCCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s10;s2s11;s8;s12s13;s9;s9;s1s2;s15;s16;s3s18s19;s5;s5;s6;s6;s7;s7;s4;s10;s13;s14;s15;s16;s17;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.404884 0.000000 12.852762 14.312976 0.000000 5.306418 6.412403 7.936078 0.000000 6.692673 7.866610 6.491477 1.476383 0.000000 5.068075 5.729774 8.879556 1.479209 2.492131 0.000000 7.238607 8.691587 5.774452 2.489387 1.549718 3.846759 0.000000 3.769605 4.206303 10.306886 2.489985 3.834185 1.525104 4.970847 0.000000 8.695328 10.161360 4.254544 3.844402 2.549143 5.038271 1.520593 6.315348 0.000000 2.522572 3.652247 10.696560 2.922691 4.328780 2.550189 5.150317 1.427284 6.578517 0.000000 1.419997 2.327799 12.072516 4.274655 5.706962 3.809626 6.469196 2.408303 7.925177 1.393945 0.000000 2.323905 1.419070 13.002594 5.088570 6.528388 4.326498 7.446883 2.801836 8.891523 2.457215 1.411511 0.000000 4.183018 3.764053 11.387152 3.714893 4.975882 2.552591 6.189975 1.416470 7.494311 2.465023 2.776935 2.400657 0.000000 3.646951 2.527126 12.724387 4.902476 6.259185 3.875134 7.364210 2.483608 8.739047 2.887760 2.450549 1.395660 1.423757 0.000000 9.201017 10.836348 3.753436 4.695592 3.426177 5.799749 2.556888 7.061505 1.417121 7.192976 8.536940 9.598687 8.317398 9.538884 0.000000 9.750690 11.036248 3.699613 4.679476 3.365317 5.773375 2.561679 7.108231 1.420497 7.552416 8.888905 9.732907 8.140919 9.434410 2.430981 0.000000 1.486476 1.487986 14.248737 6.538088 7.971252 6.118213 8.595548 4.670675 10.071422 3.682756 2.316448 2.313950 4.656391 3.683801 10.633504 11.065988 0.000000 10.598393 12.213590 2.480486 6.010473 4.652770 7.032835 3.861757 8.363851 2.467719 8.564661 9.919664 10.956887 9.575724 10.839261 1.412686 2.818056 12.030827 0.000000 11.080589 12.390183 2.404228 5.995891 4.606423 7.009028 3.863798 8.401482 2.470052 8.869025 10.224319 11.073137 9.419184 10.744145 2.822328 1.409167 12.415418 2.452827 0.000000 11.460902 12.929040 1.408404 6.559928 5.133086 7.560122 4.367537 8.958877 2.847418 9.315187 10.685726 11.629106 10.069729 11.386145 2.442647 2.437125 12.854348 1.415332 1.413570 0.000000 6.891102 8.129470 6.348147 2.104864 1.108118 2.722980 2.181026 4.097395 2.784604 4.546139 5.937129 6.795858 5.268391 6.551618 3.217093 3.757426 8.198268 4.378216 4.791883 5.044280 0.000000 7.465847 8.384096 6.297130 2.176482 1.119250 2.813570 2.185841 4.251643 2.768402 5.020227 6.362348 7.003244 5.162774 6.525495 3.813089 3.105918 8.652852 4.827108 4.284297 5.015811 1.784580 0.000000 5.407883 6.167664 8.699451 2.090300 2.669898 1.110339 4.093949 2.167878 5.099353 2.979159 4.227402 4.800310 3.143636 4.401554 5.619917 5.939765 6.494589 6.788992 7.056789 7.426798 2.424724 3.066671 0.000000 5.910258 6.221098 8.921812 2.178769 2.833961 1.118394 4.264761 2.164200 5.306215 3.453024 4.566433 4.804332 2.626474 4.046466 6.194333 5.787547 6.815102 7.320401 6.974665 7.659297 3.165857 2.697605 1.779670 0.000000 6.711355 8.405497 6.276587 2.678181 2.161753 4.069026 1.105596 4.981150 2.176725 4.857392 6.122237 7.247663 6.313175 7.366904 2.706976 3.438702 8.132089 4.104006 4.622563 4.882626 2.508641 3.086064 4.232913 4.730012 0.000000 7.280815 8.636776 6.243632 2.728895 2.174602 4.130549 1.109175 5.102235 2.167475 5.290242 6.519822 7.429572 6.220835 7.335628 3.403615 2.729169 8.571336 4.593725 4.112999 4.870861 3.089008 2.533855 4.634924 4.435817 1.779983 0.000000 5.268053 6.292262 8.280682 1.030038 2.092831 2.088586 2.678247 2.705952 4.117757 3.070585 4.273418 5.022611 3.773822 4.855085 5.152732 4.791372 6.431420 6.466255 6.177446 6.896768 2.982271 2.564609 2.969935 2.544834 2.922736 2.480991 0.000000 2.854695 4.514320 10.028185 2.635434 3.904276 2.751283 4.501257 2.189141 5.911649 1.092535 2.187181 3.458694 3.453425 3.980182 6.411378 7.006047 4.241616 7.800545 8.298310 8.642672 4.063374 4.778497 3.035467 3.807719 4.029531 4.733733 2.884623 0.000000 5.278014 4.681783 11.282334 4.023186 5.079179 2.746982 6.403577 2.173840 7.589252 3.453060 3.872885 3.394707 1.096010 2.175004 8.471410 8.079632 5.692560 9.647086 9.299695 10.017548 5.378371 5.031350 3.304815 2.361882 6.699486 6.424445 4.098670 4.351887 0.000000 4.499092 2.841077 13.576816 5.854220 7.162693 4.756374 8.312421 3.478257 9.658777 3.980589 3.446263 2.175854 2.204782 1.092854 10.500096 10.271804 4.228233 11.773546 11.566093 12.259641 7.466695 7.318503 5.267404 4.738261 8.381604 8.243230 5.769322 5.073001 2.527367 0.000000 8.618866 10.387119 4.644772 4.586746 3.524891 5.660035 2.760501 6.800827 2.176677 6.760496 8.063709 9.206858 8.127309 9.272431 1.096877 3.428474 10.078641 2.170381 3.919168 3.433105 3.132519 4.175535 5.377387 6.229483 2.491498 3.723227 5.141571 5.892661 8.397691 10.277241 0.000000 9.635805 10.754905 4.568403 4.556138 3.417999 5.611239 2.766577 6.886338 2.179588 7.426079 8.714793 9.453847 7.801164 9.078756 3.427951 1.097133 10.876411 3.915137 2.165545 3.427100 4.066976 2.949721 5.959554 5.486778 3.771023 2.542422 4.472808 6.996188 7.677342 9.856069 4.339492 0.000000 2.121141 2.121365 14.700861 7.045376 8.488430 6.777346 8.975622 5.351440 10.476441 4.347145 3.044848 3.042548 5.336229 4.347717 11.096589 11.432219 1.104098 12.506602 12.805180 13.296169 8.821585 9.165312 7.268997 7.447995 8.499383 8.833976 6.794786 4.828754 6.350773 4.815683 10.570408 11.188786 0.000000 2.120816 2.121701 14.853169 7.259967 8.649111 6.772888 9.305044 5.357558 10.742928 4.351818 3.047764 3.044976 5.345362 4.354051 11.195961 11.803734 1.103966 12.575811 13.121941 13.473503 8.757374 9.371424 6.997726 7.508949 8.782346 9.377008 7.268037 4.837650 6.362993 4.824073 10.565025 11.684954 1.839487 0.000000 11.102428 12.808799 2.746421 6.778267 5.473452 7.747950 4.737381 9.044012 3.458986 9.162992 10.497197 11.582942 10.289613 11.526096 2.181471 3.916254 12.555239 1.098218 3.449702 2.186894 5.042842 5.737903 7.388778 8.106547 4.802096 5.540094 7.309410 8.347297 10.401221 12.481376 2.498849 5.013328 13.062684 13.026564 0.000000 11.923424 13.123077 2.596463 6.769447 5.415389 7.723695 4.751350 9.120977 3.467675 9.677780 11.019078 11.793989 10.046346 11.383929 3.916239 2.191152 13.218790 3.436024 1.094073 2.166097 5.679571 4.927169 7.832979 7.561280 5.585168 4.837766 6.868089 9.172870 9.840272 12.149807 5.013018 2.515841 13.582903 13.964698 4.342720 0.000000 13.124118 14.673613 0.989272 8.372987 6.941312 9.302075 6.227740 10.712735 4.725546 11.029683 12.400809 13.382751 11.841136 13.162110 3.941628 4.419745 14.546264 2.541083 3.244357 1.987040 6.669475 6.858291 9.028036 9.423791 6.595190 6.803662 8.792428 10.308970 11.782364 14.043375 4.661192 5.373733 15.027075 15.093050 2.384538 3.568040 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H17NO3</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="-4.894577"
                                 y3="-1.929696"
                                 z3="0.127392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.501207"
                                 y3="-0.141429"
                                 z3="0.193036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="7.797645"
                                 y3="0.019454"
                                 z3="-0.421976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.108596"
                                 y3="0.361646"
                                 z3="0.174355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.332391"
                                 y3="0.511712"
                                 z3="-0.109801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.997858"
                                 y3="1.218719"
                                 z3="-0.639708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.165938"
                                 y3="-0.464145"
                                 z3="0.758833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.470626"
                                 y3="0.910279"
                                 z3="-0.391189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.654003"
                                 y3="-0.373949"
                                 z3="0.459279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.887175"
                                 y3="-0.446121"
                                 z3="-0.2369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.248991"
                                 y3="-0.677396"
                                 z3="-0.049681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.193741"
                                 y3="0.370648"
                                 z3="-0.012075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.423075"
                                 y3="1.957608"
                                 z3="-0.342911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.811765"
                                 y3="1.705289"
                                 z3="-0.155941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.258445"
                                 y3="-1.228277"
                                 z3="-0.496234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.473297"
                                 y3="0.596474"
                                 z3="1.095555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.338904"
                                 y3="-1.617439"
                                 z3="0.288717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.6312"
                                 y3="-1.123581"
                                 z3="-0.812877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.844567"
                                 y3="0.717113"
                                 z3="0.794196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.422889"
                                 y3="-0.145864"
                                 z3="-0.164447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.500337"
                                 y3="0.279894"
                                 z3="-1.180305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.708627"
                                 y3="1.553256"
                                 z3="0.052533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.748492"
                                 y3="1.020474"
                                 z3="-1.703365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.824338"
                                 y3="2.312184"
                                 z3="-0.4815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.787007"
                                 y3="-1.486822"
                                 z3="0.577483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.978946"
                                 y3="-0.234479"
                                 z3="1.827738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.315177"
                                 y3="0.452493"
                                 z3="1.179368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.148378"
                                 y3="-1.250769"
                                 z3="-0.255667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.085337"
                                 y3="2.994489"
                                 z3="-0.452677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.544328"
                                 y3="2.515415"
                                 z3="-0.118862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.650308"
                                 y3="-1.991006"
                                 z3="-0.997785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.032505"
                                 y3="1.264342"
                                 z3="1.846125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.669925"
                                 y3="-1.950528"
                                 z3="1.287972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.903884"
                                 y3="-2.094741"
                                 z3="-0.530868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.07916"
                                 y3="-1.799922"
                                 z3="-1.553131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.477646"
                                 y3="1.460724"
                                 z3="1.287399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="8.107041"
                                 y3="-0.629578"
                                 z3="-1.101454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C16H17NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17NO3/c18-14-4-1-12(2-5-14)7-8-17-10-13-3-6-15-16(9-13)20-11-19-15/h1-6,9,17-18H,7-8,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,18,19,14,7,5,10,6,17,9,8,20,12,11,4,3,2,1/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,12.3,13.3,14.3,15.3,16.3/rA:37OOONCCCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s10;s2s11;s8;s12s13;s9;s9;s1s2;s15;s16;s3s18s19;s5;s5;s6;s6;s7;s7;s4;s10;s13;s14;s15;s16;s17;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2976354 0.0836033 0.0805120</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= 11935 NPrTT= 61197 LenC2= 9322 LenP2D= 29686.</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= 234 RedAO= T EigKep= 5.45D-04 NBF= 234</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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= 214 216 217 217 217 MxSgAt= 37 MxSgA2= 37.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-898.832922922377</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.906820742627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073897820250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.083381882037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.176561139410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.095306732016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011924849980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.121207276200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025900544184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.122741614636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001534338436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.122787770684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046156048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.122804845302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017074618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.122796347337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008497965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.122795768823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000578514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.122796676736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000907913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.122796677143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.122796689413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.122796689820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.122796689874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.122796689883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-899.122796690</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.947434909261e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.793070700892e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.651018626914e+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=384676168.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      186088 IEndB=      186088 NGot=   402653184 MDV=    24465837</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    24465837 LenY=    24410640</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=  27495 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652576 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=384501163.</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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 4.79D+02 8.77D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 1.80D+02 1.63D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 7.05D-01 7.45D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 5.84D-04 2.45D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 6.56D-08 2.23D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 8.67D-12 2.34D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 1.87D-15 5.22D-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 530 with 114 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 191.27 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">284.186 15.681 171.213 -18.835 12.086 118.400</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">456.772 34.856 351.014 -44.295 38.087 209.887</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">PT2338.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-23T22:44:40.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-18.80794 -18.80734 -18.79180 -13.98169 -10.01554 -9.96707 -9.96633 -9.96602 -9.92555 -9.92027 -9.91428 -9.91291 -9.91000 -9.90992 -9.90779 -9.90605 -9.90588 -9.90584 -9.90317 -9.89869 -1.02460 -0.96866 -0.94152 -0.82606 -0.78370 -0.77714 -0.71362 -0.69574 -0.68400 -0.67891 -0.64972 -0.62350 -0.59079 -0.56650 -0.56091 -0.55401 -0.54200 -0.52645 -0.49250 -0.46605 -0.46120 -0.45846 -0.44962 -0.43541 -0.42992 -0.41741 -0.40122 -0.39524 -0.39060 -0.38305 -0.37692 -0.37532 -0.36324 -0.35523 -0.35379 -0.34538 -0.33351 -0.32525 -0.32117 -0.31415 -0.31198 -0.31160 -0.30278 -0.29931 -0.29114 -0.27972 -0.26788 -0.22809 -0.21759 -0.19283 -0.18054 -0.17100</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="162">-0.03990 -0.03642 -0.02689 -0.02442 0.02847 0.03215 0.05379 0.06957 0.07340 0.08494 0.09161 0.10011 0.10331 0.10407 0.11125 0.12025 0.13062 0.13607 0.14439 0.15046 0.15247 0.15636 0.16067 0.16754 0.17347 0.17635 0.17961 0.18179 0.18833 0.19143 0.19897 0.20588 0.21869 0.22471 0.23223 0.23540 0.23765 0.24348 0.24734 0.26685 0.27467 0.28439 0.28761 0.29286 0.30424 0.30652 0.31313 0.31812 0.32205 0.32839 0.33179 0.33681 0.34035 0.34864 0.35641 0.36171 0.36579 0.37042 0.37578 0.38125 0.38861 0.38947 0.39631 0.40282 0.40876 0.41265 0.41697 0.42145 0.42858 0.43180 0.43631 0.43993 0.45500 0.46280 0.46891 0.49331 0.49395 0.50403 0.50728 0.51388 0.51655 0.54729 0.58334 0.58767 0.61779 0.61950 0.63103 0.64349 0.64754 0.67708 0.69094 0.70538 0.71162 0.72968 0.73424 0.74633 0.75452 0.76582 0.78171 0.79018 0.81435 0.81654 0.82908 0.84075 0.86019 0.87978 0.90403 0.91091 0.92923 0.93951 0.94911 0.96010 0.97011 0.98091 0.98854 1.00885 1.02417 1.03628 1.04210 1.04845 1.05260 1.07083 1.07795 1.09037 1.12106 1.13996 1.16167 1.16549 1.16874 1.18750 1.19466 1.21873 1.28634 1.33845 1.35195 1.37887 1.42474 1.45679 1.56193 1.71634 1.74316 1.75212 22.28421 22.31950 22.45750 22.51107 22.52825 22.56404 22.57315 22.57545 22.60977 22.63747 22.66086 22.67190 22.69653 22.70693 22.77750 22.78002 31.51010 41.51868 41.53150 41.54456</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.271003 -0.267069 -0.436132 -0.297734 -0.361385 -0.494454 -0.578924 0.481891 0.504272 -0.491937 0.212539 0.162880 -0.450082 -0.327302 -0.394631 -0.382382 -0.202198 -0.385524 -0.348788 0.277680 0.222606 0.195782 0.222986 0.198487 0.228495 0.198167 0.251427 0.292926 0.236463 0.248502 0.234804 0.232488 0.234488 0.235050 0.216952 0.248637 0.352022</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O N 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="20">-0.271003 -0.267069 -0.084110 -0.046307 0.057003 -0.072980 -0.152262 0.481891 0.504272 -0.199011 0.212539 0.162880 -0.213619 -0.078800 -0.159828 -0.149894 0.267340 -0.168572 -0.100151 0.277680</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">1.93246149e-02 -1.70348915e-01 -2.58625521e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.84186417e+02 1.56812052e+01 1.71213427e+02 -1.88354939e+01 1.20864667e+01 1.18400420e+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">-59.4585 -14.7751 -3.2340 -0.0012 -0.0011 -0.0006 1.1904 6.3959 15.9032</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="105">-59.4525 -1.0624 15.5846 29.1357 34.5333 61.4789 104.5328 123.8345 149.5382 158.2349 216.7502 227.1850 273.9344 299.6020 318.2376 353.3853 366.0350 394.0654 402.3125 411.3994 420.8709 443.2337 502.5614 512.5063 550.6124 587.1837 608.1992 636.5869 677.0912 685.8593 715.9832 720.3420 752.7169 761.4499 776.4018 796.7569 808.2068 809.4448 825.5346 839.5830 842.8808 889.8446 915.9693 928.9990 932.3912 958.5965 969.9496 981.2422 1003.6502 1004.5295 1034.1242 1056.7066 1065.8908 1075.4630 1109.3369 1119.0625 1119.1948 1143.2411 1145.2270 1159.8695 1171.6273 1178.0564 1214.9281 1228.9789 1246.0219 1251.4019 1256.6885 1275.5159 1285.6734 1318.5538 1327.5110 1364.9266 1373.6404 1390.5305 1407.7722 1424.1867 1438.5830 1449.4746 1469.9215 1475.4728 1483.4101 1487.5886 1495.8562 1505.2777 1597.4761 1609.9490 1627.4325 1630.4274 2860.2868 2868.1325 2969.6024 2975.3991 3002.4008 3008.2703 3049.7692 3084.2143 3108.9225 3122.6338 3134.1799 3135.7054 3168.5366 3178.2436 3181.0561 3429.3097 3582.3178</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">2.3521 4.7124 4.3892 6.0309 3.9550 6.7463 2.7993 2.3802 5.3254 4.9422 5.7687 4.3322 5.2274 2.8383 4.8423 1.1127 5.8344 4.5955 3.2132 2.9510 3.0478 4.4288 3.7658 4.6771 3.2974 4.8489 5.2625 6.7372 4.7325 1.6367 4.1325 3.6283 5.0336 3.9524 5.1550 1.1816 1.4188 1.3843 2.5168 2.1197 10.3013 1.4156 3.1567 1.3585 1.3892 1.3577 2.1718 3.6300 2.8545 2.0559 2.6629 3.6266 1.4587 2.2438 1.4076 1.0859 1.6684 1.5142 2.2925 1.1436 1.6532 1.1069 2.0558 1.3661 2.8741 4.6795 1.3134 1.1818 1.4060 1.2637 1.5154 1.2903 1.6055 5.9752 2.7880 2.8256 4.0481 1.2947 1.7841 1.2229 1.1851 1.2326 1.0909 2.7802 6.4304 7.9791 6.4922 8.3182 1.0708 1.0708 1.0867 1.0648 1.0851 1.0533 1.0998 1.1189 1.0876 1.0899 1.0898 1.0962 1.0952 1.0944 1.0939 1.0743 1.0660</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0049 0.0000 0.0006 0.0030 0.0028 0.0150 0.0180 0.0215 0.0702 0.0729 0.1597 0.1317 0.2311 0.1501 0.2889 0.0819 0.4606 0.4205 0.3064 0.2943 0.3181 0.5126 0.5604 0.7238 0.5890 0.9850 1.1469 1.6086 1.2783 0.4536 1.2481 1.1093 1.6803 1.3502 1.8309 0.4420 0.5460 0.5344 1.0106 0.8804 4.3120 0.6604 1.5604 0.6908 0.7116 0.7351 1.2039 2.0592 1.6941 1.2223 1.6778 2.3860 0.9764 1.5291 1.0206 0.8012 1.2313 1.1660 1.7715 0.9065 1.3370 0.9051 1.7879 1.2157 2.6291 4.3176 1.2221 1.1329 1.3693 1.2945 1.5735 1.4163 1.7849 6.8072 3.2554 3.3768 4.9360 1.6026 2.2712 1.5685 1.5365 1.6071 1.4382 3.7116 9.6685 12.1851 10.1310 13.0281 5.1617 5.1897 5.6460 5.5543 5.7632 5.6160 6.0272 6.2709 6.1933 6.2616 6.3074 6.3505 6.4781 6.5132 6.5219 7.4438 8.0601</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">15.1800 0.4290 0.6248 0.0158 0.7089 0.0308 2.5782 2.7846 0.8104 2.6837 0.1812 0.3307 0.3208 3.0618 0.7760 144.5427 2.1739 0.9489 12.6897 1.5463 8.3824 5.8627 19.9164 7.6815 26.8295 3.7508 7.3916 1.1321 19.8874 58.9570 2.8308 4.8026 7.7963 16.9015 24.8617 3.1524 23.5135 49.0527 13.4800 37.5360 31.1225 17.1025 8.3694 2.1574 0.4966 0.2611 63.5220 101.8011 4.0709 3.3201 0.8381 15.1104 4.2982 27.8075 53.8835 6.4028 51.4967 252.0692 7.5861 10.0051 18.2849 4.8416 2.0781 2.7463 32.1096 208.9946 3.5711 1.7515 4.3043 13.5556 35.6541 2.1029 4.1875 17.3060 9.3200 18.5573 76.7051 36.5243 150.7454 8.6017 7.9365 15.2869 7.4306 99.3145 9.3496 4.6986 29.1227 0.2296 49.3906 148.6899 27.6389 27.0158 33.9717 132.9576 25.9854 36.2305 20.1984 20.2359 11.0222 14.9185 6.8657 4.5714 4.0767 0.3729 38.8382</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="11655">0.02 0.01 0.16 0.02 0.01 0.13 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 -0.02 -0.02 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 0.00 0.05 0.00 -0.01 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.37 -0.30 -0.46 0.23 0.22 -0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.03 -0.11 0.01 -0.08 -0.07 -0.03 -0.12 -0.13 0.00 0.10 0.10 0.00 0.08 0.08 -0.01 0.09 0.10 0.00 0.11 0.11 0.00 0.05 0.06 -0.01 0.05 0.05 0.03 0.03 0.00 0.03 -0.01 -0.04 0.00 -0.04 -0.02 -0.03 0.02 0.08 -0.03 -0.02 0.04 -0.05 -0.08 0.14 0.03 0.12 -0.10 0.04 -0.08 -0.12 -0.06 -0.14 0.09 0.02 0.06 -0.16 -0.02 -0.07 -0.06 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                        z3="0.866325"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.630887"
                        y3="1.461527"
                        z3="-0.32666"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.87864"
                        y3="-0.835052"
                        z3="0.498388"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.439817"
                        y3="0.326919"
                        z3="-0.078746"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.519426"
                        y3="0.225577"
                        z3="-1.185199"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.752053"
                        y3="-1.4064"
                        z3="-0.501633"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.720671"
                        y3="-0.307587"
                        z3="-1.944795"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.771927"
                        y3="-1.957003"
                        z3="-1.278444"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.78821"
                        y3="1.233525"
                        z3="1.096265"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.00426"
                        y3="-0.385487"
                        z3="1.803698"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.282489"
                        y3="-0.823728"
                        z3="0.946936"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.147076"
                        y3="1.257293"
                        z3="0.230194"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.02251"
                        y3="-2.637417"
                        z3="-1.502945"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.486708"
                        y3="-2.350919"
                        z3="-1.020007"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.636645"
                        y3="2.306124"
                        z3="-0.184509"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.079663"
                        y3="-1.756035"
                        z3="1.276242"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.671261"
                        y3="1.276271"
                        z3="1.917871"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.915674"
                        y3="2.070414"
                        z3="0.27674"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.065461"
                        y3="2.368083"
                        z3="-0.768682"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.524828"
                        y3="-1.697525"
                        z3="0.687006"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-8.11236"
                        y3="1.144887"
                        z3="-0.772906"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17609999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H17NO3/c18-14-4-1-12(2-5-14)7-8-17-10-13-3-6-15-16(9-13)20-11-19-15/h1-6,9,17-18H,7-8,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,18,19,14,7,5,10,6,17,9,8,20,12,11,4,3,2,1/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,12.3,13.3,14.3,15.3,16.3/rA:37OOONCCCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s10;s2s11;s8;s12s13;s9;s9;s1s2;s15;s16;s3s18s19;s5;s5;s6;s6;s7;s7;s4;s10;s13;s14;s15;s16;s17;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
