<?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-KIMIK2108</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000117439</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.1608"
                        y3="0.9748"
                        z3="-0.6217"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.0529"
                        y3="-3.2870"
                        z3="-0.7450"/>
                  <atom elementType="O" id="a3" x3="1.4351" y3="0.3115" z3="1.4539"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.5263"
                        y3="-4.3620"
                        z3="0.5295"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.1330"
                        y3="2.7011"
                        z3="0.1550"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.9684"
                        y3="-0.9235"
                        z3="-0.4537"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.7766"
                        y3="2.1224"
                        z3="-0.0359"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.2175"
                        y3="-1.9904"
                        z3="0.1669"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.1979"
                        y3="-2.0832"
                        z3="-0.4176"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.9835"
                        y3="-0.8030"
                        z3="-0.2650"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.8163"
                        y3="1.6513"
                        z3="0.9798"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.4431"
                        y3="2.9115"
                        z3="-1.1607"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.6947"
                        y3="2.9624"
                        z3="0.6416"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.5124"
                        y3="0.1353"
                        z3="0.2424"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.9316"
                        y3="-3.3253"
                        z3="0.0140"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.7518"
                        y3="-0.6099"
                        z3="0.8718"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.9211"
                        y3="0.1555"
                        z3="-1.2637"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.4772"
                        y3="0.5730"
                        z3="1.0136"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.6465"
                        y3="1.3384"
                        z3="-1.1219"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.4246"
                        y3="1.5472"
                        z3="0.0168"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.1650"
                        y3="-1.7918"
                        z3="1.2445"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.1488"
                        y3="-2.3511"
                        z3="-1.4825"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.7494"
                        y3="-2.9065"
                        z3="0.0560"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.4183"
                        y3="0.8301"
                        z3="0.5736"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.4980"
                        y3="2.4711"
                        z3="1.2367"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.4010"
                        y3="1.3076"
                        z3="1.9305"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.7064"
                        y3="3.2088"
                        z3="-1.9159"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.1867"
                        y3="2.2955"
                        z3="-1.6794"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.9398"
                        y3="3.8132"
                        z3="-0.7880"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.3402"
                        y3="2.5644"
                        z3="1.5957"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.0731"
                        y3="3.9676"
                        z3="0.8625"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.8177"
                        y3="3.0691"
                        z3="-0.0078"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.1329"
                        y3="-0.9695"
                        z3="-1.4549"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.7969"
                        y3="-1.3618"
                        z3="1.6543"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.3208"
                        y3="0.0027"
                        z3="-2.1560"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.0810"
                        y3="0.7302"
                        z3="1.9032"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.5970"
                        y3="2.0893"
                        z3="-1.9058"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.4766"
                        y3="-4.1687"
                        z3="-0.8182"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.9802"
                        y3="3.2600"
                        z3="-0.6262"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
               </bondArray>
               <formula concise="C 14 H 19 N 1 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.15349999999984</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/C14H19NO5/c1-14(2,3)20-13(19)15-11(12(17)18)8-9-4-6-10(16)7-5-9/h4-7,11,15-17H,8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,16,17,18,19,9,10,20,8,15,14,7,6,5,2,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,18.1,19.1/rA:39OOO1O1ONCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6;s8;s9;s7;s7;s7;s1s3s6;s2s4s8;s10;s10;s16;s17;s5s18s19;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s6;s16;s17;s18;s19;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5603.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=000117439.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000117439</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 16 16 16 14 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 0 2 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 16 16 17 17 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">7 14 15 38 14 15 20 39 8 14 33 11 12 13 9 15 21 10 22 23 16 17 24 25 26 27 28 29 30 31 32 18 34 19 35 20 36 20 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.4281 1.3682 1.3546 0.981 1.2267 1.2267 1.361 0.9726 1.4447 1.379 1.0157 1.5279 1.5271 1.5281 1.5341 1.5216 1.097 1.5098 1.0992 1.0983 1.3856 1.3856 1.0963 1.0967 1.0929 1.0961 1.0961 1.0948 1.0929 1.0965 1.0965 1.3948 1.0861 1.3948 1.0862 1.3948 1.0866 1.3949 1.0866</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">7 15 20 8 8 14 1 1 1 11 11 12 6 6 6 9 9 15 8 8 8 10 10 22 9 9 16 7 7 7 24 24 25 7 7 7 27 27 28 7 7 7 30 30 31 1 1 3 2 2 4 10 10 18 10 10 19 16 16 20 17 17 20 5 5 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 2 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">14 38 39 14 33 33 11 12 13 12 13 13 9 15 21 15 21 21 10 22 23 22 23 23 16 17 17 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 3 6 6 4 8 8 18 34 34 19 35 35 20 36 36 20 37 37 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">116.0004 111.9589 108.8962 123.7255 118.3056 117.9363 108.5626 107.5361 108.5609 110.6075 110.8872 110.58 111.1327 111.1478 108.2487 109.9762 109.941 106.2598 112.9713 110.038 110.1407 109.1375 109.315 104.9213 119.316 119.3586 121.3254 110.9973 110.3776 114.6234 107.7829 107.1826 105.5163 110.75 110.747 111.8909 106.4004 108.4256 108.4313 114.6156 110.4203 110.928 105.6586 107.0407 107.8255 124.4363 109.8328 125.7309 122.1996 114.8338 122.9657 119.3381 121.1733 119.4885 119.3366 121.3085 119.3547 120.0043 119.6639 120.3317 120.0028 119.2749 120.7223 119.9976 120.0095 119.9929</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="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">14 14 14 7 7 38 38 39 39 14 14 14 33 33 33 8 8 33 33 1 1 1 12 12 12 13 13 13 1 1 1 11 11 11 13 13 13 1 1 1 11 11 11 12 12 12 6 6 6 15 15 15 21 21 21 6 6 9 9 21 21 8 8 22 22 23 23 9 9 17 17 9 9 16 16 10 10 34 34 10 10 35 35 16 16 36 36 17 17 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 1 2 2 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">7 7 7 14 14 15 15 20 20 8 8 8 8 8 8 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 10 10 10 10 10 10 16 16 16 16 17 17 17 17 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="91">11 12 13 3 6 4 8 18 19 9 15 21 9 15 21 1 3 1 3 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 10 22 23 10 22 23 10 22 23 2 4 2 4 2 4 16 17 16 17 16 17 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 5 19 5 19 5 18 5 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">59.9934 179.6953 -60.6364 0.0056 -179.988 -0.1188 -179.7805 179.9856 -0.0474 121.2597 -115.905 0.4324 -60.8644 61.9709 178.3083 -179.997 0.0094 2.1198 -177.8738 44.5001 163.9419 -77.1003 -73.2648 46.1771 165.1348 163.6795 -76.8786 42.0791 58.8509 -58.949 179.9484 177.2428 59.4429 -61.6598 -59.5234 -177.3233 61.5741 76.1027 -164.7296 -45.2513 -43.0778 76.09 -164.4318 -166.1494 -46.9816 72.4966 -58.162 64.0881 179.283 178.3304 -59.4195 55.7753 61.6638 -176.0861 -60.8912 -4.8853 175.4558 118.6135 -61.0453 -122.4381 57.9031 -89.9623 89.9907 147.2847 -32.7623 33.0525 -146.9946 179.9647 0.1113 0.0127 -179.8407 -179.9647 0.2133 -0.0127 -179.8347 -0.0065 -179.9649 179.8494 -0.109 0.0065 -179.9875 179.8319 -0.162 179.9675 0.0005 -0.0744 179.9586 -179.9675 -0.0005 0.0264 179.9934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">206</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12561 NPrTT= 64023 LenC2= 11149 LenP2D= 35349.</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= 238 RedAO= T EigKep= 6.50D-04 NBF= 238</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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 15 out of a maximum of 206</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="111">0.00085 0.00287 0.00304 0.00365 0.00407 0.00411 0.00658 0.01359 0.01624 0.01743 0.01964 0.02157 0.02157 0.02159 0.02167 0.02185 0.02206 0.02222 0.02226 0.02264 0.02289 0.02941 0.03686 0.04056 0.04216 0.04503 0.05440 0.05507 0.05541 0.05609 0.05635 0.05703 0.05771 0.05797 0.06413 0.06463 0.07354 0.08341 0.09076 0.12722 0.14906 0.15632 0.15920 0.15996 0.15999 0.16000 0.16000 0.16000 0.16004 0.16007 0.16013 0.16020 0.16048 0.16108 0.16178 0.16512 0.16734 0.17576 0.18616 0.19318 0.21769 0.22090 0.22420 0.22514 0.23552 0.24160 0.24701 0.24935 0.25038 0.25293 0.25700 0.27763 0.29045 0.29975 0.30013 0.30276 0.30945 0.31895 0.33800 0.33880 0.33963 0.34051 0.34081 0.34099 0.34126 0.34128 0.34175 0.34389 0.34710 0.34769 0.35211 0.35229 0.35259 0.35494 0.38681 0.41095 0.42390 0.43093 0.45043 0.46335 0.46707 0.47891 0.49056 0.49508 0.51240 0.52409 0.52880 0.53236 0.55523 0.91405 0.93201</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.02920924D-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">0.00143742 0.00000197 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000154 0.00000037 0.00000037</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="196">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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="196">2.87711 2.64638 2.65449 1.88050 2.38074 2.35821 2.65898 1.86948 2.75313 2.61628 1.92852 2.91391 2.90777 2.91417 2.98093 2.88627 2.08670 2.86724 2.09119 2.09024 2.68423 2.67561 2.08730 2.08913 2.08100 2.08586 2.08574 2.08744 2.08081 2.08918 2.08765 2.65913 2.07293 2.66923 2.07172 2.67240 2.06696 2.67387 2.07501 2.09377 1.91040 1.93447 2.12062 2.09002 2.06846 1.91061 1.77731 1.90813 1.94674 1.96432 1.94720 1.97359 1.96650 1.86988 1.87947 1.88967 1.88144 1.96088 1.88566 1.87051 1.93334 1.93271 1.87745 2.10488 2.11555 2.06250 1.92743 1.91027 1.93530 1.88872 1.90296 1.89831 1.93034 1.93078 1.91800 1.89249 1.89569 1.89571 1.93585 1.90996 1.92603 1.90001 1.90113 1.89009 2.21103 1.89112 2.18102 2.13518 1.95357 2.19218 2.11940 2.08641 2.07738 2.11600 2.08671 2.08048 2.08388 2.12310 2.07620 2.08449 2.09637 2.10231 2.03770 2.14538 2.10009 1.08248 -3.13842 -1.07666 -0.01327 3.13361 -0.02265 -3.09571 3.12994 -0.01692 1.94358 -2.20328 -0.13699 -1.29654 0.83979 2.90607 -3.14035 0.00643 0.09859 -3.03782 0.95135 3.02891 -1.16000 -1.00207 1.07549 -3.11342 3.07707 -1.12855 0.96572 1.04934 -1.04781 -3.14098 3.08557 0.98842 -1.10475 -0.98422 -3.08137 1.10865 1.16245 -3.02421 -0.94603 -0.96468 1.13185 -3.07315 3.11471 -1.07194 1.00624 -1.08821 1.04970 3.06824 3.01080 -1.13448 0.88407 0.98091 3.11881 -1.14583 -0.45632 2.75650 1.73209 -1.33827 -2.51581 0.69700 -1.46503 1.65171 2.70743 -0.45902 0.62589 -2.54055 3.11801 -0.02256 0.00053 -3.14004 -3.11797 0.02510 -0.00064 -3.14076 -0.00134 3.14091 3.13924 -0.00170 0.00156 -3.13702 -3.14150 0.00310 3.13873 0.00225 -0.00350 -3.13997 -3.13851 -0.00236 0.00006 3.13621</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="196">0.00008 -0.00006 -0.00003 0.00001 0.00004 0.00006 -0.00001 0.00001 0.00001 0.00004 0.00000 0.00000 -0.00002 0.00001 -0.00004 0.00006 0.00000 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 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 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 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 0.00000 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="196">0.00018 -0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00005 0.00001 -0.00003 -0.00008 -0.00003 -0.00001 0.00003 0.00000 0.00008 0.00003 0.00002 0.00003 0.00002 -0.00003 0.00005 0.00005 0.00002 0.00001 0.00001 0.00006 0.00004 -0.00001 0.00004 0.00000 0.00005 0.00000 0.00001 0.00002 0.00004 0.00002 0.00018 -0.00003 0.00006 0.00008 0.00002 -0.00006 0.00006 -0.00007 -0.00010 0.00009 -0.00009 0.00011 -0.00005 0.00000 0.00002 0.00002 0.00004 -0.00003 0.00000 0.00001 0.00003 0.00003 -0.00006 -0.00002 -0.00006 0.00004 0.00002 0.00017 -0.00001 -0.00003 0.00002 0.00005 -0.00020 0.00005 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00006 0.00008 0.00011 -0.00020 0.00005 0.00002 0.00007 -0.00009 0.00003 0.00006 -0.00011 0.00006 0.00000 -0.00001 0.00001 -0.00004 0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00015 -0.00006 -0.00001 0.00021 0.00034 0.00007 -0.00007 0.00001 0.00002 0.00075 0.00074 0.00072 0.00139 0.00137 0.00135 -0.00001 0.00013 -0.00064 -0.00051 0.00062 0.00075 0.00047 0.00063 0.00075 0.00047 0.00048 0.00060 0.00032 0.00003 0.00001 0.00003 0.00010 0.00008 0.00010 0.00014 0.00013 0.00014 -0.00078 -0.00102 -0.00088 -0.00072 -0.00096 -0.00083 -0.00087 -0.00111 -0.00097 -0.00020 -0.00015 -0.00016 -0.00019 -0.00013 -0.00014 -0.00018 -0.00013 -0.00013 -0.00142 -0.00157 -0.00147 -0.00162 -0.00143 -0.00157 -0.00004 -0.00006 -0.00008 -0.00010 -0.00004 -0.00006 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00005 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00004 0.00003 0.00004 0.00003 -0.00005 -0.00004 -0.00003 -0.00003</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="196">0.00030 -0.00010 0.00001 0.00001 0.00000 0.00002 -0.00004 0.00001 0.00000 0.00010 0.00000 -0.00004 -0.00009 -0.00001 -0.00012 0.00017 -0.00005 0.00010 0.00000 0.00004 0.00003 0.00002 -0.00002 0.00004 0.00004 0.00001 0.00001 0.00002 0.00006 0.00003 -0.00002 0.00003 0.00001 0.00003 0.00000 0.00002 0.00001 0.00004 0.00002 0.00013 0.00017 0.00009 0.00008 -0.00001 -0.00003 0.00004 -0.00011 -0.00016 0.00011 -0.00007 0.00017 -0.00009 0.00003 -0.00009 0.00007 0.00010 -0.00001 -0.00006 -0.00002 0.00017 0.00003 -0.00010 -0.00002 -0.00007 0.00009 -0.00002 0.00014 -0.00002 -0.00002 0.00001 -0.00001 -0.00011 0.00003 0.00003 -0.00001 0.00000 -0.00004 -0.00002 -0.00010 0.00009 0.00013 -0.00020 0.00007 0.00002 0.00007 -0.00006 -0.00001 -0.00004 -0.00012 0.00015 0.00002 0.00000 -0.00003 -0.00001 0.00005 -0.00004 0.00001 -0.00003 0.00002 0.00005 -0.00001 -0.00003 0.00002 0.00003 -0.00005 -0.00037 -0.00028 -0.00021 0.00009 0.00011 0.00001 0.00006 -0.00005 -0.00002 0.00126 0.00131 0.00125 0.00182 0.00186 0.00181 -0.00010 -0.00008 -0.00065 -0.00063 0.00013 0.00022 0.00006 0.00017 0.00026 0.00010 -0.00008 0.00001 -0.00016 -0.00026 -0.00030 -0.00030 -0.00022 -0.00026 -0.00026 -0.00009 -0.00013 -0.00013 -0.00079 -0.00105 -0.00089 -0.00069 -0.00095 -0.00079 -0.00092 -0.00118 -0.00102 -0.00024 -0.00024 -0.00019 -0.00026 -0.00027 -0.00021 -0.00034 -0.00035 -0.00029 -0.00384 -0.00378 -0.00389 -0.00383 -0.00374 -0.00368 0.00038 0.00033 0.00043 0.00037 0.00049 0.00044 -0.00005 -0.00005 0.00001 0.00001 0.00003 0.00004 -0.00003 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="196">2.87740 2.64628 2.65450 1.88052 2.38074 2.35823 2.65893 1.86948 2.75313 2.61637 1.92853 2.91386 2.90767 2.91416 2.98081 2.88644 2.08666 2.86734 2.09119 2.09028 2.68425 2.67563 2.08728 2.08916 2.08104 2.08587 2.08575 2.08747 2.08086 2.08921 2.08762 2.65916 2.07295 2.66926 2.07172 2.67243 2.06697 2.67392 2.07504 2.09390 1.91057 1.93456 2.12070 2.09001 2.06843 1.91066 1.77720 1.90798 1.94685 1.96425 1.94737 1.97350 1.96652 1.86979 1.87954 1.88977 1.88143 1.96082 1.88564 1.87068 1.93337 1.93261 1.87743 2.10480 2.11564 2.06248 1.92758 1.91025 1.93528 1.88874 1.90295 1.89820 1.93037 1.93081 1.91800 1.89250 1.89565 1.89569 1.93575 1.91004 1.92616 1.89981 1.90120 1.89010 2.21110 1.89106 2.18101 2.13514 1.95345 2.19233 2.11942 2.08641 2.07735 2.11598 2.08676 2.08044 2.08389 2.12307 2.07622 2.08454 2.09636 2.10228 2.03772 2.14541 2.10005 1.08212 -3.13869 -1.07687 -0.01319 3.13373 -0.02264 -3.09565 3.12988 -0.01694 1.94484 -2.20197 -0.13574 -1.29473 0.84165 2.90788 -3.14045 0.00635 0.09794 -3.03845 0.95148 3.02913 -1.15995 -1.00189 1.07576 -3.11332 3.07699 -1.12854 0.96556 1.04908 -1.04811 -3.14128 3.08535 0.98816 -1.10500 -0.98431 -3.08150 1.10852 1.16166 -3.02526 -0.94692 -0.96537 1.13090 -3.07395 3.11379 -1.07312 1.00521 -1.08844 1.04946 3.06805 3.01054 -1.13474 0.88385 0.98057 3.11847 -1.14612 -0.46016 2.75272 1.72820 -1.34210 -2.51955 0.69332 -1.46465 1.65203 2.70785 -0.45865 0.62639 -2.54011 3.11796 -0.02261 0.00054 -3.14003 -3.11794 0.02515 -0.00067 -3.14077 -0.00131 3.14090 3.13926 -0.00171 0.00158 -3.13703 -3.14150 0.00308 3.13873 0.00222 -0.00347 -3.13998 -3.13853 -0.00235 0.00006 3.13624</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">0.000085 0.000013 0.006843 0.001437</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.462100e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 16 16 17 17 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">7 14 15 38 14 15 20 39 8 14 33 11 12 13 9 15 21 10 22 23 16 17 24 25 26 27 28 29 30 31 32 18 34 19 35 20 36 20 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.5225 1.4004 1.4047 0.9951 1.2598 1.2479 1.4071 0.9893 1.4569 1.3845 1.0205 1.542 1.5387 1.5421 1.5774 1.5273 1.1042 1.5173 1.1066 1.1061 1.4204 1.4159 1.1046 1.1055 1.1012 1.1038 1.1037 1.1046 1.1011 1.1055 1.1047 1.4072 1.0969 1.4125 1.0963 1.4142 1.0938 1.415 1.098</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">7 15 20 8 8 14 1 1 1 11 11 12 6 6 6 9 9 15 8 8 8 10 10 22 9 9 16 7 7 7 24 24 25 7 7 7 27 27 28 7 7 7 30 30 31 1 1 3 2 2 4 10 10 18 10 10 19 16 16 20 17 17 20 5 5 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 2 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">14 38 39 14 33 33 11 12 13 12 13 13 9 15 21 15 21 21 10 22 23 22 23 23 16 17 17 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 3 6 6 4 8 8 18 34 34 19 35 35 20 36 36 20 37 37 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">119.964 109.4579 110.8368 121.5023 119.7492 118.5141 109.47 101.8321 109.328 111.5402 112.5471 111.5665 113.0785 112.6719 107.1361 107.6856 108.2702 107.7988 112.3501 108.0406 107.1721 110.772 110.7364 107.5698 120.6005 121.2123 118.1724 110.4338 109.4505 110.8847 108.2159 109.0316 108.7649 110.6002 110.6257 109.8936 108.4319 108.6151 108.6161 110.9161 109.4324 110.3533 108.8627 108.9268 108.2939 126.6825 108.3535 124.9633 122.3367 111.9311 125.6025 121.4328 119.5423 119.0249 121.2378 119.5594 119.2028 119.3976 121.6446 118.9578 119.4327 120.1134 120.4537 116.7518 122.9209 120.3266</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="90">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">14 14 14 7 7 38 38 39 39 14 14 14 33 33 33 8 8 33 33 1 1 1 12 12 12 13 13 13 1 1 1 11 11 11 13 13 13 1 1 1 11 11 11 12 12 12 6 6 6 15 15 15 21 21 21 6 6 9 9 21 21 8 8 22 22 23 23 9 9 17 17 9 9 16 16 10 10 34 34 10 10 35 35 16 16 36 36 17 17 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 1 1 2 2 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">7 7 7 14 14 15 15 20 20 8 8 8 8 8 8 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 10 10 10 10 10 10 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">11 12 13 3 6 4 8 18 19 9 15 21 9 15 21 1 3 1 3 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 10 22 23 10 22 23 10 22 23 2 4 2 4 2 4 16 17 16 17 16 17 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 5 19 5 19 5 18 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">62.0217 -179.818 -61.6881 -0.7605 179.5429 -1.2979 -177.371 179.3321 -0.9693 111.3587 -126.2385 -7.8491 -74.2866 48.1163 166.5057 -179.9286 0.3683 5.649 -174.0541 54.5084 173.5439 -66.4632 -57.4143 61.6212 -178.3859 176.3033 -64.6611 55.3317 60.1228 -60.0351 -179.9649 176.7902 56.6323 -63.2975 -56.3914 -176.5494 63.5209 66.6035 -173.2743 -54.2033 -55.272 64.8503 -176.0787 178.4598 -61.4179 57.6531 -62.3496 60.1433 175.7974 172.5063 -65.0008 50.6533 56.2019 178.6948 -65.6512 -26.1451 157.9359 99.2416 -76.6774 -144.1455 39.9354 -83.9403 94.6358 155.1241 -26.2999 35.8611 -145.5629 178.6488 -1.2927 0.0303 -179.9112 -178.6464 1.4383 -0.0368 -179.9521 -0.0765 179.9607 179.8652 -0.0976 0.0895 -179.7382 -179.9948 0.1774 179.8358 0.129 -0.2004 -179.9072 -179.8236 -0.1355 0.0036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.1608"
                                 y3="0.9748"
                                 z3="-0.6217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.0529"
                                 y3="-3.2870"
                                 z3="-0.7450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.4351" y3="0.3115" z3="1.4539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.5263"
                                 y3="-4.3620"
                                 z3="0.5295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.1330"
                                 y3="2.7011"
                                 z3="0.1550">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.9684"
                                 y3="-0.9235"
                                 z3="-0.4537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.7766"
                                 y3="2.1224"
                                 z3="-0.0359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.2175"
                                 y3="-1.9904"
                                 z3="0.1669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.1979"
                                 y3="-2.0832"
                                 z3="-0.4176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.9835"
                                 y3="-0.8030"
                                 z3="-0.2650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.8163"
                                 y3="1.6513"
                                 z3="0.9798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.4431"
                                 y3="2.9115"
                                 z3="-1.1607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.6947"
                                 y3="2.9624"
                                 z3="0.6416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.5124"
                                 y3="0.1353"
                                 z3="0.2424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.9316"
                                 y3="-3.3253"
                                 z3="0.0140">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.7518"
                                 y3="-0.6099"
                                 z3="0.8718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.9211"
                                 y3="0.1555"
                                 z3="-1.2637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.4772"
                                 y3="0.5730"
                                 z3="1.0136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.6465"
                                 y3="1.3384"
                                 z3="-1.1219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.4246"
                                 y3="1.5472"
                                 z3="0.0168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.1650"
                                 y3="-1.7918"
                                 z3="1.2445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.1488"
                                 y3="-2.3511"
                                 z3="-1.4825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.7494"
                                 y3="-2.9065"
                                 z3="0.0560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.4183"
                                 y3="0.8301"
                                 z3="0.5736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.4980"
                                 y3="2.4711"
                                 z3="1.2367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.4010"
                                 y3="1.3076"
                                 z3="1.9305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.7064"
                                 y3="3.2088"
                                 z3="-1.9159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.1867"
                                 y3="2.2955"
                                 z3="-1.6794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.9398"
                                 y3="3.8132"
                                 z3="-0.7880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.3402"
                                 y3="2.5644"
                                 z3="1.5957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.0731"
                                 y3="3.9676"
                                 z3="0.8625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.8177"
                                 y3="3.0691"
                                 z3="-0.0078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.1329"
                                 y3="-0.9695"
                                 z3="-1.4549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.7969"
                                 y3="-1.3618"
                                 z3="1.6543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.3208"
                                 y3="0.0027"
                                 z3="-2.1560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.0810"
                                 y3="0.7302"
                                 z3="1.9032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.5970"
                                 y3="2.0893"
                                 z3="-1.9058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.4766"
                                 y3="-4.1687"
                                 z3="-0.8182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.9802"
                                 y3="3.2600"
                                 z3="-0.6262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a38" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 19 N 1 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.15349999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-11(12(17)18)8-9-4-6-10(16)7-5-9/h4-7,11,15-17H,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,16,17,18,19,9,10,20,8,15,14,7,6,5,2,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,18.1,19.1/rA:39OOO1O1ONCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6;s8;s9;s7;s7;s7;s1s3s6;s2s4s8;s10;s10;s16;s17;s5s18s19;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s6;s16;s17;s18;s19;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3315264 0.2709853 0.1675765</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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                             dataType="xsd:double"
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4605.3648 -3494.1306 -607.2186 -73.0965 27.8075 -275.1518 104.6964 -22.8963 -1.8922 -1100.4902 -814.6503 -653.8930 -71.4731 38.6964 -47.9692</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="2.271381"
                                 y3="0.904445"
                                 z3="-0.525839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.768209"
                                 y3="-3.543059"
                                 z3="-1.096872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.134639"
                                 y3="0.30493"
                                 z3="1.475308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.595481"
                                 y3="-4.447671"
                                 z3="0.695362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.128047"
                                 y3="2.726533"
                                 z3="0.445432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.10178"
                                 y3="-1.025858"
                                 z3="-0.456248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.817046"
                                 y3="2.214942"
                                 z3="0.024479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.258623"
                                 y3="-2.069773"
                                 z3="0.111085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.177247"
                                 y3="-2.126616"
                                 z3="-0.539577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.963644"
                                 y3="-0.848688"
                                 z3="-0.314591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.738886"
                                 y3="1.923751"
                                 z3="1.225771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.6100"
                                 y3="2.756262"
                                 z3="-1.177963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.641579"
                                 y3="3.142844"
                                 z3="0.39242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.469863"
                                 y3="0.086936"
                                 z3="0.280618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.87934"
                                 y3="-3.459831"
                                 z3="-0.012365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.688546"
                                 y3="-0.64842"
                                 z3="0.890414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.972993"
                                 y3="0.186716"
                                 z3="-1.280275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.400724"
                                 y3="0.541468"
                                 z3="1.129245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.681906"
                                 y3="1.388249"
                                 z3="-1.059124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.394919"
                                 y3="1.562298"
                                 z3="0.150591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.142882"
                                 y3="-1.846063"
                                 z3="1.186211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.055743"
                                 y3="-2.327419"
                                 z3="-1.621012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.702692"
                                 y3="-2.993031"
                                 z3="-0.096066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.528407"
                                 y3="1.205758"
                                 z3="0.940862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.225651"
                                 y3="2.861196"
                                 z3="1.552005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.165033"
                                 y3="1.510238"
                                 z3="2.0698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.945141"
                                 y3="2.905048"
                                 z3="-2.046399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.408415"
                                 y3="2.050934"
                                 z3="-1.466508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.072439"
                                 y3="3.72512"
                                 z3="-0.917838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.065495"
                                 y3="2.73185"
                                 z3="1.236024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.032851"
                                 y3="4.136806"
                                 z3="0.677332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.967419"
                                 y3="3.270703"
                                 z3="-0.473375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.503619"
                                 y3="-1.149095"
                                 z3="-1.386205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.695378"
                                 y3="-1.435312"
                                 z3="1.654648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.421769"
                                 y3="0.055889"
                                 z3="-2.218849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.960581"
                                 y3="0.699084"
                                 z3="2.05558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.680123"
                                 y3="2.177454"
                                 z3="-1.822579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.117425"
                                 y3="-4.472117"
                                 z3="-1.168711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.055592"
                                 y3="3.383799"
                                 z3="-0.290391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a38" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 19 N 1 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.15349999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-11(12(17)18)8-9-4-6-10(16)7-5-9/h4-7,11,15-17H,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,16,17,18,19,9,10,20,8,15,14,7,6,5,2,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,18.1,19.1/rA:39OOO1O1ONCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6;s8;s9;s7;s7;s7;s1s3s6;s2s4s8;s10;s10;s16;s17;s5s18s19;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s6;s16;s17;s18;s19;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 4.512156 0.000000 2.378275 4.671674 0.000000 5.739784 2.325020 4.846259 0.000000 6.724289 8.743702 5.883933 8.593218 0.000000 2.258069 2.681572 2.345844 3.645731 6.499581 0.000000 1.522499 5.959200 2.929769 7.055201 6.976622 3.698110 0.000000 3.647306 2.430757 2.875365 2.471690 6.508396 1.456894 4.991174 0.000000 4.591357 3.315509 3.913693 3.170952 5.764592 2.532307 5.926354 1.577440 0.000000 4.588414 4.668868 3.759512 4.530100 4.247879 3.073806 5.688216 2.571132 1.517281 0.000000 2.502138 6.258135 3.076516 7.124420 7.946196 4.299269 1.541974 5.413224 6.609864 6.525181 0.000000 2.376214 6.563551 4.379074 8.030774 7.906559 4.595266 1.538724 6.015313 6.867879 6.693772 2.547082 0.000000 2.500056 6.850935 3.079511 7.668247 5.784869 4.288320 1.542111 5.400286 6.048273 5.424926 2.565026 2.547593 0.000000 1.400402 3.894015 1.259833 4.636725 6.191222 1.384473 2.531585 2.479362 3.546791 3.608135 3.068497 3.719267 3.062770 0.000000 4.609592 1.404696 4.056079 1.247911 7.972114 2.484097 5.996592 1.527348 2.506983 3.871947 6.220365 6.888754 6.658842 3.607508 0.000000 5.386839 5.673703 3.983431 5.025653 3.696008 4.040115 6.265798 3.363541 2.552247 1.420432 6.931119 7.452632 5.776821 4.266727 4.631291 0.000000 4.370242 5.285967 4.155067 5.654887 3.751399 3.406403 5.362887 3.465218 2.556042 1.415872 6.474806 6.146775 4.960013 3.781481 4.800074 2.433384 0.000000 5.919783 6.953908 4.554693 6.406983 2.402313 5.024226 6.533123 4.609344 3.853245 2.466251 7.272830 7.705762 5.721441 4.964815 5.969307 1.407150 2.823128 0.000000 5.005349 6.642495 4.707753 6.919353 2.479116 4.528537 5.665342 4.687645 3.858524 2.464572 6.836233 6.440005 4.886523 4.552528 6.105904 2.819354 1.412497 2.454118 0.000000 5.744327 7.367410 4.883927 7.234626 1.407071 5.223707 6.247429 5.151881 4.359185 2.842147 7.223423 7.229073 5.284214 5.085244 6.596790 2.435893 2.441614 1.414175 1.414952 0.000000 3.876457 3.276271 2.386196 2.685916 6.300653 2.071207 4.999254 1.104237 2.190844 2.772114 5.210020 6.228292 5.269287 2.513456 2.140842 3.088500 3.833102 4.273254 4.845795 5.020506 0.000000 4.765932 3.118847 4.616734 3.547901 6.265116 2.775904 6.191865 2.189544 1.106610 2.172019 7.011783 6.914424 6.422868 3.977938 2.759466 3.433998 2.697837 4.614474 4.094669 4.872394 3.090131 0.000000 5.582855 3.653942 4.625603 2.832655 6.236103 3.444497 6.896778 2.177630 1.106105 2.171188 7.452031 7.902503 7.005121 4.437701 2.625223 2.728049 3.403851 4.108210 4.591509 4.865748 2.523076 1.785229 0.000000 2.708536 5.858525 3.551730 6.891258 8.802977 4.321319 2.187914 5.445061 6.771330 6.924134 1.104550 2.781538 3.519498 3.323007 5.999338 7.451505 6.945509 7.959139 7.484775 7.970618 5.348517 7.087261 7.584961 0.000000 3.459116 7.353234 4.011825 8.205579 8.427747 5.375950 2.176039 6.490610 7.644887 7.453509 1.105519 2.800494 2.846295 4.111851 7.321232 7.782110 7.321055 7.982573 7.530068 7.856475 6.241883 8.054992 8.493136 1.790428 0.000000 2.811217 6.124928 2.434890 6.632372 7.570136 4.131551 2.191127 5.010016 6.236261 6.128065 1.101219 3.506926 2.792833 2.846149 5.853323 6.349421 6.274872 6.703158 6.632627 6.835133 4.602052 6.794458 6.976041 1.796106 1.793909 0.000000 2.601628 6.623055 4.737188 8.191498 7.501406 4.623698 2.186594 6.051526 6.676994 6.417622 3.507146 1.103791 2.775547 3.941220 6.994035 7.279453 5.671360 7.479387 5.910927 6.842961 6.393394 6.600511 7.758446 3.783920 3.819704 4.351659 0.000000 2.601194 6.196779 4.735020 7.838624 8.774003 4.628294 2.186869 6.057211 7.036387 7.094918 2.777195 1.103726 3.507601 3.942693 6.703539 7.950374 6.650741 8.366545 7.132865 7.984097 6.357537 7.003633 8.041475 2.554242 3.130710 3.787324 1.790797 0.000000 3.369523 7.626792 5.104461 9.026970 8.372792 5.622248 2.178213 7.013178 7.870521 7.597232 2.819796 1.104628 2.822216 4.630992 7.914499 8.252790 7.014193 8.377013 7.148574 7.847342 7.134881 7.964040 8.897246 3.163837 2.621062 3.828194 1.793590 1.793549 0.000000 2.810291 6.731322 2.439668 7.215176 5.253375 4.121344 2.191567 4.997211 5.638027 4.939671 2.792875 3.507483 1.101115 2.841107 6.319023 5.063447 4.694878 4.975569 4.595213 4.737226 4.670224 6.185347 6.497044 3.795766 3.178547 2.568186 3.786472 4.352291 3.829806 0.000000 3.457264 7.886581 4.015822 8.704000 6.324501 5.367028 2.175945 6.479980 7.142552 6.466145 2.847622 2.799182 1.105545 4.108015 7.714607 6.725725 5.956695 6.531035 5.727022 6.030442 6.294892 7.523829 8.086222 3.858535 2.683395 3.181141 3.125413 3.819714 2.621825 1.794941 0.000000 2.702267 6.888931 3.552624 7.815216 5.206160 4.298696 2.187147 5.418919 5.808187 5.058234 3.518864 2.782863 1.104735 3.310186 6.746880 5.530418 4.336829 5.394237 4.147808 4.726307 5.442002 6.062115 6.819547 4.352551 3.858230 3.794270 2.553330 3.783464 3.169414 1.795000 1.791481 0.000000 2.355146 2.425857 3.230881 4.004777 7.077503 1.020530 3.877096 2.153959 2.976469 3.641499 4.610990 4.442074 4.647933 2.075382 2.759830 4.796656 3.725915 5.765247 4.905478 5.805951 2.992440 2.827351 3.917267 4.484408 5.667890 4.666511 4.353151 4.322555 5.529573 4.704230 5.699037 4.544820 0.000000 5.907425 5.651289 4.210657 4.563364 4.564613 4.363707 6.809451 3.392823 2.756310 2.181160 7.270969 8.083981 6.431323 4.642674 4.433533 1.096950 3.430245 2.163613 3.916277 3.425961 2.905833 3.770173 2.544978 7.724493 8.146849 6.572140 8.021965 8.506432 8.891067 5.628912 7.372909 6.331756 5.192328 0.000000 4.150383 4.938341 4.499337 5.730967 4.642702 3.262704 5.259428 3.573619 2.764611 2.176715 6.479713 5.804666 5.072683 3.822281 4.745942 3.430495 1.096306 3.919412 2.169814 3.431740 4.202379 2.484259 3.725727 6.834513 7.347274 6.445649 5.217025 6.207839 6.733662 5.028260 6.080801 4.369202 3.271570 4.341629 0.000000 6.748573 7.794406 5.143280 7.006924 2.594449 5.908655 7.235981 5.408263 4.739870 3.464255 7.840292 8.485368 6.334212 5.745862 6.708040 2.188938 3.916752 1.093790 3.436762 2.166585 4.906320 5.578094 4.833152 8.576842 8.481905 7.171648 8.329556 9.180015 9.084465 5.483178 7.045475 6.106883 6.717077 2.513390 5.012984 0.000000 5.274417 7.282759 5.379109 7.807810 2.746243 5.141095 5.799301 5.514910 4.736006 3.456141 7.110589 6.349503 4.951293 5.100597 6.908375 3.917393 2.181093 3.450940 1.098050 2.186951 5.762887 4.793028 5.538063 7.780983 7.716543 7.054193 5.676538 7.098603 6.986481 4.867449 5.683374 4.039815 5.362839 5.014321 2.498304 4.343417 0.000000 5.417047 0.995119 5.547691 2.406591 9.666020 3.662764 6.828611 3.296100 4.092926 5.523937 7.019245 7.380875 7.787887 4.827510 1.973503 6.477501 6.200701 7.801706 7.575584 8.278929 4.042356 3.856592 4.234567 6.519309 8.100888 6.882877 7.475160 6.920080 8.430878 7.667232 8.805031 7.858579 3.386227 6.352685 5.842219 8.606946 8.225619 0.000000 6.799502 9.085616 6.287736 9.161665 0.989285 6.787567 6.978433 6.965277 6.221868 4.721311 8.073684 7.742279 5.743000 6.459567 8.441927 4.418360 3.941881 3.243927 2.541689 1.987163 6.867241 6.586931 6.799843 8.941190 8.499796 7.824203 7.233466 8.648653 8.159355 5.383355 6.210688 5.027615 7.256222 5.371888 4.661648 3.566553 2.386375 10.029606 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3080336 0.2707873 0.1637058</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= 229 229 229 230 230 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12561 NPrTT= 64023 LenC2= 11088 LenP2D= 34993.</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= 238 RedAO= T EigKep= 7.45D-04 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 230 230 230 230 230 MxSgAt= 39 MxSgA2= 39.</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">-974.028271734929</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.963675812517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.064595922412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.350719528854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.387043716337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.081972926792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.268746602062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.511622041836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.429649115044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.550892496771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039270454935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.553609455765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002716958994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.554189029017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000579573252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.554244444522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055415505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.554250954114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006509592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.554165393764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000085560351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.554165558506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000164742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.554165971863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000413357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.554166183600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000211738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.554166227374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.554166229928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.554166230035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.554166230026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.554166230042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-974.554166230</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.713599218600e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.512759325745e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.950039281466e+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=411477193.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191892 IEndB=      191892 NGot=  2818572288 MDV=  2413920936</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2413920936 LenY=  2413863851</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=  28441 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.71870981e-01 4.11553422e-01 -1.57965718e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">8 8 8 8 8 7 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005873406 -0.018285224 -0.037511794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020422261 0.016842972 -0.019709688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010526845 -0.005635183 0.047292369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014760771 -0.034654963 0.016864676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020527788 0.018695351 0.017265024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001304421 0.007191940 -0.003761181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012957914 0.028257529 0.026099923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012643157 0.002954461 -0.003542534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014603105 -0.006290457 -0.003709385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019718493 -0.031843930 -0.005038812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016540798 0.003908600 0.010443393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001950951 -0.005827986 -0.009845808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006044965 0.017113949 0.006449109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009204966 -0.021544675 -0.026481193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009946259 0.014553065 0.006314737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008953835 0.007695553 0.009647945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001637485 0.012368610 -0.008838697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008881463 -0.000989019 0.016752814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007180339 0.000518177 -0.012166061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008866448 -0.011941158 -0.003270382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000888523 0.003216843 0.004784563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004232070 -0.001228629 -0.005863254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001822774 -0.004736342 0.004621533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004235099 -0.003278079 -0.004438116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005069628 0.005411377 -0.001932973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006580069 -0.001822691 0.000579249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005279256 0.002761674 -0.003067348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005341289 -0.003751439 -0.001405613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001154104 0.002882902 0.004362422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000952169 -0.006481163 0.001973266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003213313 0.006567865 -0.001957333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003696675 0.001551285 -0.005706948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002934952 0.000631452 -0.003372299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000185353 -0.004935052 0.003768242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003291436 -0.002212990 -0.004376687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004038063 0.003758024 0.003204962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000723960 0.006848203 -0.005455939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003268747 -0.011120241 0.000742439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001216380 0.012849386 -0.009714623</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047292369</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011889147</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">-974.581009684019</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.581059860224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050176205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.581059937513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.581060090598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000153085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.581060234778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.581060244350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.581060245000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.581060245028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.581060245080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</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">-974.581060245</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.699605880120e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.455264558547e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.922292768218e+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=411477193.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191892 IEndB=      191892 NGot=  2818572288 MDV=  2413920936</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2413920936 LenY=  2413863851</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=  28441 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="238">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                     <array dataType="xsd:string" dictRef="x:label" size="238">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="238">-18.825800 -18.793021 -18.787166 -18.780029 -18.737110 -14.026681 -10.049435 -10.039183 -9.970242 -9.968669 -9.966993 -9.917215 -9.913084 -9.911019 -9.910206 -9.907284 -9.903419 -9.887175 -9.880424 -9.880221 -1.030347 -0.994116 -0.970195 -0.950846 -0.916521 -0.856910 -0.780192 -0.739721 -0.717397 -0.680809 -0.677800 -0.623372 -0.620498 -0.616704 -0.577795 -0.567064 -0.553434 -0.537535 -0.514116 -0.494017 -0.479335 -0.445526 -0.437159 -0.430911 -0.425236 -0.416252 -0.406984 -0.404221 -0.400064 -0.387836 -0.384096 -0.379702 -0.377269 -0.364804 -0.356601 -0.354031 -0.352402 -0.341580 -0.340334 -0.333850 -0.322667 -0.318588 -0.313663 -0.302931 -0.302573 -0.294921 -0.289065 -0.287122 -0.285483 -0.254882 -0.240185 -0.229516 -0.217695 -0.214863 -0.194216 -0.066767 -0.040298 -0.026267 -0.001701 0.022394 0.031367 0.051943 0.080494 0.085731 0.087352 0.096515 0.105619 0.110755 0.114347 0.121190 0.125236 0.126808 0.128396 0.140404 0.144032 0.149197 0.156443 0.160056 0.161274 0.163443 0.171515 0.173819 0.177208 0.188647 0.193517 0.198606 0.205060 0.205759 0.214832 0.219231 0.235608 0.243181 0.253095 0.257888 0.272113 0.272293 0.280916 0.286198 0.290291 0.295990 0.304311 0.310949 0.314148 0.319975 0.324169 0.328175 0.337650 0.342136 0.352480 0.357215 0.368466 0.371288 0.373813 0.376604 0.382457 0.385262 0.386360 0.395676 0.402557 0.411463 0.420307 0.429653 0.436958 0.444760 0.449889 0.465847 0.486134 0.488389 0.495548 0.502102 0.511191 0.523208 0.527706 0.546999 0.562621 0.564202 0.583177 0.609473 0.611787 0.624068 0.627957 0.650980 0.665470 0.682826 0.699012 0.710484 0.715244 0.736728 0.737673 0.752897 0.768279 0.782613 0.811576 0.820044 0.832039 0.847072 0.855562 0.858136 0.876579 0.886275 0.904284 0.913834 0.919278 0.924926 0.948024 0.958473 0.969275 0.985391 0.989283 1.008122 1.030013 1.054192 1.056163 1.063179 1.075353 1.092802 1.120062 1.130445 1.145015 1.158050 1.168290 1.181574 1.193403 1.215400 1.230069 1.240919 1.258574 1.278446 1.332152 1.362459 1.405094 1.458954 1.521870 1.606655 1.691922 1.704063 1.723857 1.791812 22.290529 22.380049 22.421406 22.492212 22.528518 22.575123 22.597355 22.630464 22.633512 22.633583 22.647282 22.669725 22.698923 22.778740 31.511532 41.442824 41.517839 41.524093 41.553175 41.566114</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="238">29.116252 29.116967 29.115951 29.116880 29.117409 22.044847 15.956566 15.959214 15.962897 15.957481 15.957613 15.956269 15.955345 15.954780 15.955095 15.954922 15.954610 15.955599 15.955736 15.955774 2.507612 2.400395 2.582559 2.856054 2.730809 2.012620 1.534330 1.526315 1.616699 1.616644 1.743701 1.363663 1.345962 1.714628 1.874572 1.524623 1.615855 1.568888 1.686579 1.448101 1.586918 1.557014 1.410357 1.391044 2.141727 1.632174 1.475987 1.293166 1.289817 1.504244 1.468215 1.397635 1.355329 1.372263 1.843506 1.602976 1.577540 1.365342 1.392786 1.318064 1.593213 1.081391 1.680250 1.331552 1.501655 1.742414 2.327423 1.896213 1.538689 2.337170 2.311394 1.198335 2.416858 2.065799 1.691019 2.286315 1.381368 1.696655 2.390546 1.572692 1.470617 2.364636 1.353450 1.383569 1.305198 1.559790 1.366813 1.287259 1.343289 1.315894 1.207742 1.548227 1.796447 1.587221 1.431473 1.475636 1.359668 1.699641 1.284198 1.043174 1.326615 0.874904 1.177109 1.845906 1.609431 1.820844 1.320440 1.262778 1.627107 1.208819 1.433804 1.452367 1.560867 1.931510 1.833240 1.826173 1.237709 1.256283 1.561868 1.625595 1.432296 1.432148 1.656380 1.463741 1.560234 1.426155 1.962645 1.983686 1.993165 1.924741 1.684476 1.733732 1.239689 2.165540 1.894216 2.119832 1.754149 1.898552 2.350257 1.951920 1.972007 2.192004 2.020241 2.200007 2.042878 2.624789 2.258782 2.409165 2.254215 2.184070 2.029498 2.350108 2.554834 2.041429 2.258881 2.128927 2.558366 2.705910 2.541574 2.486465 2.846282 2.225805 2.452757 2.015119 2.475335 2.488132 2.471927 2.389000 2.416841 2.622146 2.506352 2.604302 2.724366 2.773467 2.909336 2.918036 2.985634 2.689326 2.860112 2.875064 2.799674 2.835785 2.911774 2.832958 2.998559 3.019086 2.982524 2.828212 2.728726 2.988991 2.876971 2.842185 2.965834 2.719925 2.671239 2.891424 2.654699 2.688780 2.639807 2.629762 2.723974 2.721026 2.708042 2.860244 2.876335 2.963176 2.573225 2.832866 2.795120 3.113868 2.963557 3.125574 3.578495 4.871567 5.176167 5.147488 5.083152 5.339656 57.407581 57.396604 57.403060 57.417518 57.408172 57.408228 57.402608 57.398625 57.390110 57.372948 57.396843 57.385716 57.396700 57.383132 80.073663 105.853312 105.845632 105.842058 105.842321 105.846339</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.699605880120D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5018.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-21T14:07:47.000+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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O O O N 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.297451 -0.389962 -0.277856 -0.220727 -0.410524 -0.392393 0.365910 -0.168085 -0.647508 0.567929 -0.761122 -0.736254 -0.757579 0.341402 0.153488 -0.394583 -0.381371 -0.361928 -0.448372 0.314178 0.312523 0.219040 0.255050 0.222956 0.213565 0.281389 0.223794 0.226799 0.214871 0.283279 0.212123 0.221528 0.317894 0.248009 0.236770 0.252394 0.219737 0.387621 0.353467</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="70">-14.02668 -10.04943 -10.03918 -9.97024 -9.96867 -9.96699 -9.91722 -9.91308 -9.91102 -9.91021 -9.90728 -9.90342 -9.88717 -9.88042 -9.88022 -1.03035 -0.99412 -0.97019 -0.95085 -0.91652 -0.85691 -0.78019 -0.73972 -0.71740 -0.68081 -0.67780 -0.62337 -0.62050 -0.61670 -0.57780 -0.56706 -0.55343 -0.53753 -0.51412 -0.49402 -0.47933 -0.44553 -0.43716 -0.43091 -0.42524 -0.41625 -0.40698 -0.40422 -0.40006 -0.38784 -0.38410 -0.37970 -0.37727 -0.36480 -0.35660 -0.35403 -0.35240 -0.34158 -0.34033 -0.33385 -0.32267 -0.31859 -0.31366 -0.30293 -0.30257 -0.29492 -0.28906 -0.28712 -0.28548 -0.25488 -0.24018 -0.22952 -0.21769 -0.21486 -0.19422</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="163">-0.06677 -0.04030 -0.02627 -0.00170 0.02239 0.03137 0.05194 0.08049 0.08573 0.08735 0.09651 0.10562 0.11075 0.11435 0.12119 0.12524 0.12681 0.12840 0.14040 0.14403 0.14920 0.15644 0.16006 0.16127 0.16344 0.17152 0.17382 0.17721 0.18865 0.19352 0.19861 0.20506 0.20576 0.21483 0.21923 0.23561 0.24318 0.25309 0.25789 0.27211 0.27229 0.28092 0.28620 0.29029 0.29599 0.30431 0.31095 0.31415 0.31998 0.32417 0.32818 0.33765 0.34214 0.35248 0.35721 0.36847 0.37129 0.37381 0.37660 0.38246 0.38526 0.38636 0.39568 0.40256 0.41146 0.42031 0.42965 0.43696 0.44476 0.44989 0.46585 0.48613 0.48839 0.49555 0.50210 0.51119 0.52321 0.52771 0.54700 0.56262 0.56420 0.58318 0.60947 0.61179 0.62407 0.62796 0.65098 0.66547 0.68283 0.69901 0.71048 0.71524 0.73673 0.73767 0.75290 0.76828 0.78261 0.81158 0.82004 0.83204 0.84707 0.85556 0.85814 0.87658 0.88628 0.90428 0.91383 0.91928 0.92493 0.94802 0.95847 0.96928 0.98539 0.98928 1.00812 1.03001 1.05419 1.05616 1.06318 1.07535 1.09280 1.12006 1.13044 1.14502 1.15805 1.16829 1.18157 1.19340 1.21540 1.23007 1.24092 1.25857 1.27845 1.33215 1.36246 1.40509 1.45895 1.52187 1.60666 1.69192 1.70406 1.72386 1.79181 22.29053 22.38005 22.42141 22.49221 22.52852 22.57512 22.59735 22.63046 22.63351 22.63358 22.64728 22.66973 22.69892 22.77874 31.51153 41.44282 41.51784 41.52409 41.55317 41.56611</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="238">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  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="238">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="238">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="238">1.13238 0.85932 0.94467 0.90864 1.18437 1.05397 1.18131 0.39175 0.27457 0.40331 1.13236 0.85939 0.95363 0.88432 1.16211 1.12839 1.15542 0.39856 0.35300 0.40113 1.13250 0.85920 0.97029 0.85851 1.13008 1.23315 1.02502 0.40950 0.43538 0.24678 1.13255 0.85913 0.97917 0.85077 1.12306 1.13613 1.11339 0.40066 0.27670 0.34724 1.13231 0.85944 0.94886 0.89915 1.24551 1.02863 1.17895 0.48022 0.26391 0.39706 1.15907 0.83121 0.81592 0.72170 1.11947 1.00174 1.01464 0.35921 0.18260 0.20379 1.17462 0.81395 0.75663 0.44089 0.86868 0.70124 0.88581 0.00649 0.01741 -0.00506 1.17432 0.81405 0.73335 0.59536 0.84852 0.80587 0.95663 0.03748 -0.00090 0.19525 1.17428 0.81410 0.72211 0.71989 0.84306 0.90605 0.92057 0.10320 0.16893 0.24631 1.17436 0.81400 0.75216 0.39084 0.82647 0.87603 0.89001 0.08005 -0.13771 -0.20383 1.17423 0.81430 0.72496 0.69957 0.90245 0.92219 0.89512 0.18983 0.20765 0.18093 1.17425 0.81424 0.72704 0.69655 0.91099 0.91731 0.88451 0.20700 0.20984 0.16330 1.17423 0.81430 0.72493 0.70000 0.88693 0.89541 0.93716 0.15452 0.17983 0.24068 1.17452 0.81430 0.80169 0.12787 0.79001 0.82895 0.84748 0.11719 0.06294 0.09097 1.17471 0.81381 0.81272 0.24796 0.74585 0.91658 0.75147 0.14284 0.11370 0.11204 1.17440 0.81403 0.75273 0.55356 0.81022 0.90300 0.89518 0.16465 0.16794 0.12357 1.17440 0.81403 0.75379 0.54441 0.81558 0.88592 0.90550 0.21302 0.07302 0.19376 1.17434 0.81412 0.75014 0.53934 0.84053 0.88477 0.90358 0.20757 0.06916 0.16120 1.17432 0.81415 0.74388 0.53401 0.84130 0.90795 0.88576 0.20240 0.19102 0.10180 1.17448 0.81405 0.77656 0.32318 0.80292 0.79184 0.92736 0.12510 0.00385 -0.02452 0.50312 0.19070 0.51284 0.26584 0.51014 0.24687 0.50938 0.27211 0.50900 0.28279 0.50629 0.22234 0.50977 0.26516 0.50963 0.26304 0.50904 0.28673 0.50606 0.21995 0.50902 0.28420 0.50934 0.27494 0.48544 0.17931 0.51555 0.25037 0.51641 0.25345 0.51121 0.23879 0.51354 0.26968 0.47091 0.14183 0.48526 0.16246</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O O O N 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.334301 -0.428308 -0.300415 -0.218791 -0.434033 -0.409353 0.339327 -0.159935 -0.618501 0.537619 -0.711242 -0.705027 -0.707987 0.344090 0.168309 -0.359291 -0.373439 -0.344749 -0.396603 0.285167 0.306178 0.221320 0.242996 0.218508 0.208213 0.271362 0.225070 0.227325 0.204229 0.273986 0.206775 0.215720 0.335248 0.234080 0.230139 0.249995 0.216776 0.387265 0.352276</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">5.88428014e-01 5.44798901e-01 -1.68116858e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.4956 1.3847 -4.2731</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7343</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-116.0386 -108.0195 -118.4985</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.7238 0.9998 2.2022</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.8531 6.1660 -4.3130 -2.7238 0.9998 2.2022</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">39.6308 36.6604 -13.1636 15.8378 -3.2207 -11.7852 -18.7026 -9.7160 -62.7098 39.1295</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4544.6615 -3558.8221 -673.4978 -91.5330 84.2236 -292.3527 135.8915 9.8626 -49.9109 -1116.6769 -831.9363 -715.2082 -81.1523 35.3058 -41.8125</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">-974.5810602</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.228E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.418E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.3777106,4.5842919,-3.2065813,-2.0250879,0.743331,1.6373156</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H19N1O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.588428 0.5447989 -1.6811686</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="2.27138106"
                        y3="0.90444473"
                        z3="-0.52583943">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000066840 -0.000102381 0.000003630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000036068 -0.000011445 0.000035843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000012815 -0.000003701 0.000034560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000006769 -0.000045026 0.000038051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000009594 -0.000020323 -0.000001612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000038549 -0.000006901 -0.000022970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000057361 0.000087525 0.000023454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000046239 0.000019769 -0.000011303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000058667 -0.000021194 0.000018944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000005515 -0.000001979 -0.000008825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000484 0.000005477 -0.000015235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000014550 -0.000028972 0.000004079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000005783 -0.000009603 -0.000033571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000068692 0.000065200 -0.000045533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000053740 0.000012451 -0.000052195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000005334 0.000000856 0.000001412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000010200 0.000008439 -0.000002625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002159 0.000004286 0.000009453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000014139 -0.000020843 -0.000009650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000028032 0.000037956 0.000014789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001805 0.000008511 -0.000002780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002803 0.000003721 0.000001171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000017142 -0.000004690 0.000000204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000422 -0.000003806 0.000004706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000009804 0.000006820 -0.000003609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003416 -0.000004440 0.000004449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002635 0.000001332 -0.000004828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000004762 -0.000002231 -0.000002821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000115 0.000006246 -0.000003347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001795 -0.000003643 0.000014441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003104 0.000007580 0.000009695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001786 0.000003848 0.000001693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001102 -0.000000311 -0.000001917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000892 -0.000000884 0.000010967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000000559 0.000003670 -0.000002777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000757 -0.000001913 0.000007226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000002116 0.000008776 -0.000003610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000009619 -0.000008053 -0.000009258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000001912 0.000009876 -0.000000303</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.76820897"
                        y3="-3.54305874"
                        z3="-1.09687238"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.13463883"
                        y3="0.30493004"
                        z3="1.47530778"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.59548077"
                        y3="-4.44767148"
                        z3="0.69536212"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.12804739"
                        y3="2.72653266"
                        z3="0.44543206"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.1017801"
                        y3="-1.02585777"
                        z3="-0.45624843"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.8170462"
                        y3="2.21494214"
                        z3="0.02447935"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.25862307"
                        y3="-2.06977342"
                        z3="0.11108529"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.17724696"
                        y3="-2.12661645"
                        z3="-0.5395773"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.96364426"
                        y3="-0.84868816"
                        z3="-0.31459075"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.73888591"
                        y3="1.92375108"
                        z3="1.22577143"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.60999984"
                        y3="2.75626161"
                        z3="-1.17796308"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.64157871"
                        y3="3.14284353"
                        z3="0.39242005"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.46986279"
                        y3="0.08693587"
                        z3="0.28061795"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.87934011"
                        y3="-3.45983144"
                        z3="-0.01236462"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.68854602"
                        y3="-0.64841982"
                        z3="0.89041388"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.97299285"
                        y3="0.18671597"
                        z3="-1.28027458"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.40072421"
                        y3="0.54146833"
                        z3="1.12924531"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.68190633"
                        y3="1.38824874"
                        z3="-1.05912351"/>
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                        id="a20"
                        x3="-3.39491936"
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                        z3="0.15059111"/>
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                        id="a21"
                        x3="0.14288193"
                        y3="-1.84606305"
                        z3="1.18621138"/>
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                        id="a22"
                        x3="-1.05574323"
                        y3="-2.32741909"
                        z3="-1.62101242"/>
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                        id="a23"
                        x3="-1.70269151"
                        y3="-2.9930309"
                        z3="-0.09606555"/>
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                        x3="4.52840678"
                        y3="1.20575773"
                        z3="0.94086238"/>
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                        x3="4.22565121"
                        y3="2.8611961"
                        z3="1.55200529"/>
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                        id="a26"
                        x3="3.16503298"
                        y3="1.51023817"
                        z3="2.06979963"/>
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                        id="a27"
                        x3="2.94514149"
                        y3="2.90504814"
                        z3="-2.0463989"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.40841499"
                        y3="2.05093398"
                        z3="-1.46650772"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.07243854"
                        y3="3.72512046"
                        z3="-0.91783829"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.06549504"
                        y3="2.7318504"
                        z3="1.23602386"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.03285112"
                        y3="4.13680584"
                        z3="0.67733159"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.96741912"
                        y3="3.27070337"
                        z3="-0.47337493"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.50361855"
                        y3="-1.14909528"
                        z3="-1.38620502"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.6953776"
                        y3="-1.43531158"
                        z3="1.65464771"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.42176853"
                        y3="0.05588911"
                        z3="-2.21884928"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.96058051"
                        y3="0.69908438"
                        z3="2.05557963"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.68012267"
                        y3="2.17745428"
                        z3="-1.8225795"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.11742547"
                        y3="-4.47211662"
                        z3="-1.16871081"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.05559218"
                        y3="3.38379868"
                        z3="-0.29039128"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.15349999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-11(12(17)18)8-9-4-6-10(16)7-5-9/h4-7,11,15-17H,8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,16,17,18,19,9,10,20,8,15,14,7,6,5,2,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,18.1,19.1/rA:39OOO1O1ONCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6;s8;s9;s7;s7;s7;s1s3s6;s2s4s8;s10;s10;s16;s17;s5s18s19;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s6;s16;s17;s18;s19;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2106</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000117439</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H19NO5)]</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="2.27138"
                        y3="0.90445"
                        z3="-0.52584"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.76821"
                        y3="-3.54306"
                        z3="-1.09687"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.13464"
                        y3="0.30493"
                        z3="1.47531"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.59548"
                        y3="-4.44767"
                        z3="0.69536"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.12805"
                        y3="2.72653"
                        z3="0.44543"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.10178"
                        y3="-1.02586"
                        z3="-0.45625"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.81705"
                        y3="2.21494"
                        z3="0.02448"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.25862"
                        y3="-2.06977"
                        z3="0.11109"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.17725"
                        y3="-2.12662"
                        z3="-0.53958"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.96364"
                        y3="-0.84869"
                        z3="-0.31459"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.73889"
                        y3="1.92375"
                        z3="1.22577"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.6100"
                        y3="2.75626"
                        z3="-1.17796"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.64158"
                        y3="3.14284"
                        z3="0.39242"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.46986"
                        y3="0.08694"
                        z3="0.28062"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.87934"
                        y3="-3.45983"
                        z3="-0.01237"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.68855"
                        y3="-0.64842"
                        z3="0.89041"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.97299"
                        y3="0.18672"
                        z3="-1.28028"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.40072"
                        y3="0.54147"
                        z3="1.12925"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.68191"
                        y3="1.38825"
                        z3="-1.05912"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.39492"
                        y3="1.5623"
                        z3="0.15059"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.14288"
                        y3="-1.84606"
                        z3="1.18621"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.05574"
                        y3="-2.32742"
                        z3="-1.62101"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.70269"
                        y3="-2.99303"
                        z3="-0.09607"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.52841"
                        y3="1.20576"
                        z3="0.94086"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.22565"
                        y3="2.8612"
                        z3="1.55201"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.16503"
                        y3="1.51024"
                        z3="2.0698"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.94514"
                        y3="2.90505"
                        z3="-2.0464"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.40841"
                        y3="2.05093"
                        z3="-1.46651"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.07244"
                        y3="3.72512"
                        z3="-0.91784"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.0655"
                        y3="2.73185"
                        z3="1.23602"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.03285"
                        y3="4.13681"
                        z3="0.67733"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.96742"
                        y3="3.2707"
                        z3="-0.47338"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.50362"
                        y3="-1.14909"
                        z3="-1.38621"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.69538"
                        y3="-1.43531"
                        z3="1.65465"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.42177"
                        y3="0.05589"
                        z3="-2.21885"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.96058"
                        y3="0.69908"
                        z3="2.05558"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.68012"
                        y3="2.17745"
                        z3="-1.82258"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.11742"
                        y3="-4.47212"
                        z3="-1.16871"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.05559"
                        y3="3.3838"
                        z3="-0.29039"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
               </bondArray>
               <formula concise="C 14 H 19 N 1 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.15349999999984</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/C14H19NO5/c1-14(2,3)20-13(19)15-11(12(17)18)8-9-4-6-10(16)7-5-9/h4-7,11,15-17H,8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,16,17,18,19,9,10,20,8,15,14,7,6,5,2,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,18.1,19.1/rA:39OOO1O1ONCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6;s8;s9;s7;s7;s7;s1s3s6;s2s4s8;s10;s10;s16;s17;s5s18s19;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s6;s16;s17;s18;s19;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8555.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=000117439-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000117439</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 16 16 16 14 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 0 2 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000206 0.000067 0.068876 0.027541</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">-1.846566e-05</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">1588.4301825615</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">556</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">75</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">75</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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="2.271381"
                                 y3="0.904445"
                                 z3="-0.525839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.768209"
                                 y3="-3.543059"
                                 z3="-1.096872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.134639"
                                 y3="0.30493"
                                 z3="1.475308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.595481"
                                 y3="-4.447671"
                                 z3="0.695362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.128047"
                                 y3="2.726533"
                                 z3="0.445432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.10178"
                                 y3="-1.025858"
                                 z3="-0.456248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.817046"
                                 y3="2.214942"
                                 z3="0.024479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.258623"
                                 y3="-2.069773"
                                 z3="0.111085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.177247"
                                 y3="-2.126616"
                                 z3="-0.539577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.963644"
                                 y3="-0.848688"
                                 z3="-0.314591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.738886"
                                 y3="1.923751"
                                 z3="1.225771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.6100"
                                 y3="2.756262"
                                 z3="-1.177963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.641579"
                                 y3="3.142844"
                                 z3="0.39242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.469863"
                                 y3="0.086936"
                                 z3="0.280618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.87934"
                                 y3="-3.459831"
                                 z3="-0.012365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.688546"
                                 y3="-0.64842"
                                 z3="0.890414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.972993"
                                 y3="0.186716"
                                 z3="-1.280275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.400724"
                                 y3="0.541468"
                                 z3="1.129245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.681906"
                                 y3="1.388249"
                                 z3="-1.059124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.394919"
                                 y3="1.562298"
                                 z3="0.150591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.142882"
                                 y3="-1.846063"
                                 z3="1.186211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.055743"
                                 y3="-2.327419"
                                 z3="-1.621012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.702692"
                                 y3="-2.993031"
                                 z3="-0.096066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.528407"
                                 y3="1.205758"
                                 z3="0.940862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.225651"
                                 y3="2.861196"
                                 z3="1.552005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.165033"
                                 y3="1.510238"
                                 z3="2.0698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.945141"
                                 y3="2.905048"
                                 z3="-2.046399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.408415"
                                 y3="2.050934"
                                 z3="-1.466508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.072439"
                                 y3="3.72512"
                                 z3="-0.917838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.065495"
                                 y3="2.73185"
                                 z3="1.236024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.032851"
                                 y3="4.136806"
                                 z3="0.677332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.967419"
                                 y3="3.270703"
                                 z3="-0.473375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.503619"
                                 y3="-1.149095"
                                 z3="-1.386205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.695378"
                                 y3="-1.435312"
                                 z3="1.654648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.421769"
                                 y3="0.055889"
                                 z3="-2.218849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.960581"
                                 y3="0.699084"
                                 z3="2.05558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.680123"
                                 y3="2.177454"
                                 z3="-1.822579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.117425"
                                 y3="-4.472117"
                                 z3="-1.168711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.055592"
                                 y3="3.383799"
                                 z3="-0.290391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a38" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 19 N 1 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.15349999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-11(12(17)18)8-9-4-6-10(16)7-5-9/h4-7,11,15-17H,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,16,17,18,19,9,10,20,8,15,14,7,6,5,2,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,18.1,19.1/rA:39OOO1O1ONCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6;s8;s9;s7;s7;s7;s1s3s6;s2s4s8;s10;s10;s16;s17;s5s18s19;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s6;s16;s17;s18;s19;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 4.512156 0.000000 2.378275 4.671674 0.000000 5.739784 2.325020 4.846259 0.000000 6.724288 8.743702 5.883933 8.593217 0.000000 2.258070 2.681572 2.345844 3.645730 6.499581 0.000000 1.522499 5.959200 2.929769 7.055200 6.976621 3.698110 0.000000 3.647306 2.430757 2.875365 2.471690 6.508396 1.456894 4.991173 0.000000 4.591357 3.315509 3.913693 3.170952 5.764592 2.532306 5.926353 1.577439 0.000000 4.588413 4.668868 3.759512 4.530100 4.247880 3.073805 5.688215 2.571132 1.517280 0.000000 2.502138 6.258135 3.076516 7.124419 7.946195 4.299268 1.541974 5.413224 6.609863 6.525181 0.000000 2.376214 6.563552 4.379074 8.030773 7.906558 4.595266 1.538724 6.015313 6.867879 6.693772 2.547081 0.000000 2.500056 6.850936 3.079511 7.668247 5.784869 4.288321 1.542111 5.400286 6.048273 5.424926 2.565026 2.547593 0.000000 1.400402 3.894015 1.259834 4.636725 6.191222 1.384474 2.531584 2.479362 3.546791 3.608135 3.068496 3.719267 3.062770 0.000000 4.609592 1.404696 4.056079 1.247911 7.972114 2.484097 5.996592 1.527348 2.506983 3.871946 6.220365 6.888754 6.658842 3.607508 0.000000 5.386839 5.673703 3.983431 5.025653 3.696009 4.040115 6.265798 3.363540 2.552247 1.420432 6.931119 7.452632 5.776821 4.266728 4.631291 0.000000 4.370242 5.285967 4.155068 5.654887 3.751399 3.406404 5.362887 3.465218 2.556042 1.415872 6.474806 6.146775 4.960013 3.781481 4.800073 2.433384 0.000000 5.919783 6.953907 4.554693 6.406982 2.402313 5.024225 6.533122 4.609344 3.853244 2.466251 7.272830 7.705762 5.721441 4.964815 5.969306 1.407150 2.823128 0.000000 5.005348 6.642496 4.707753 6.919353 2.479116 4.528537 5.665341 4.687645 3.858524 2.464572 6.836233 6.440005 4.886523 4.552528 6.105903 2.819355 1.412497 2.454118 0.000000 5.744326 7.367410 4.883927 7.234625 1.407072 5.223706 6.247428 5.151880 4.359184 2.842146 7.223423 7.229073 5.284214 5.085244 6.596789 2.435893 2.441614 1.414175 1.414953 0.000000 3.876457 3.276271 2.386196 2.685916 6.300653 2.071206 4.999254 1.104236 2.190843 2.772114 5.210020 6.228292 5.269287 2.513456 2.140841 3.088499 3.833102 4.273253 4.845795 5.020505 0.000000 4.765931 3.118847 4.616734 3.547900 6.265116 2.775904 6.191864 2.189543 1.106610 2.172019 7.011782 6.914424 6.422868 3.977938 2.759465 3.433998 2.697837 4.614473 4.094669 4.872394 3.090130 0.000000 5.582856 3.653943 4.625604 2.832655 6.236103 3.444498 6.896778 2.177630 1.106106 2.171188 7.452031 7.902504 7.005122 4.437701 2.625223 2.728049 3.403851 4.108209 4.591509 4.865747 2.523076 1.785229 0.000000 2.708536 5.858525 3.551730 6.891258 8.802977 4.321319 2.187914 5.445061 6.771330 6.924134 1.104550 2.781538 3.519498 3.323007 5.999338 7.451505 6.945509 7.959139 7.484775 7.970618 5.348517 7.087261 7.584962 0.000000 3.459116 7.353234 4.011824 8.205578 8.427746 5.375950 2.176040 6.490610 7.644887 7.453509 1.105519 2.800493 2.846294 4.111850 7.321232 7.782109 7.321055 7.982572 7.530067 7.856474 6.241882 8.054991 8.493136 1.790428 0.000000 2.811217 6.124928 2.434890 6.632372 7.570136 4.131551 2.191128 5.010016 6.236261 6.128065 1.101220 3.506927 2.792833 2.846149 5.853323 6.349421 6.274872 6.703158 6.632627 6.835133 4.602052 6.794458 6.976041 1.796106 1.793909 0.000000 2.601628 6.623055 4.737188 8.191498 7.501405 4.623698 2.186593 6.051525 6.676993 6.417621 3.507146 1.103792 2.775547 3.941219 6.994034 7.279453 5.671359 7.479387 5.910926 6.842960 6.393393 6.600510 7.758446 3.783919 3.819704 4.351660 0.000000 2.601194 6.196780 4.735021 7.838623 8.774003 4.628294 2.186869 6.057211 7.036387 7.094918 2.777195 1.103727 3.507601 3.942693 6.703539 7.950374 6.650741 8.366545 7.132865 7.984096 6.357537 7.003633 8.041475 2.554242 3.130710 3.787324 1.790797 0.000000 3.369522 7.626792 5.104460 9.026969 8.372792 5.622248 2.178213 7.013178 7.870521 7.597231 2.819796 1.104627 2.822216 4.630991 7.914498 8.252790 7.014194 8.377013 7.148574 7.847342 7.134881 7.964040 8.897247 3.163836 2.621061 3.828194 1.793591 1.793549 0.000000 2.810290 6.731322 2.439668 7.215175 5.253374 4.121343 2.191567 4.997211 5.638026 4.939670 2.792875 3.507483 1.101116 2.841106 6.319022 5.063447 4.694878 4.975569 4.595213 4.737226 4.670223 6.185346 6.497044 3.795766 3.178547 2.568186 3.786472 4.352291 3.829807 0.000000 3.457264 7.886581 4.015822 8.703999 6.324501 5.367029 2.175946 6.479980 7.142552 6.466145 2.847622 2.799182 1.105545 4.108015 7.714607 6.725725 5.956696 6.531035 5.727022 6.030442 6.294892 7.523829 8.086223 3.858535 2.683394 3.181142 3.125414 3.819714 2.621826 1.794942 0.000000 2.702267 6.888931 3.552624 7.815215 5.206160 4.298695 2.187147 5.418918 5.808186 5.058233 3.518864 2.782863 1.104736 3.310185 6.746879 5.530418 4.336829 5.394237 4.147808 4.726307 5.442002 6.062114 6.819547 4.352551 3.858230 3.794270 2.553330 3.783464 3.169415 1.795000 1.791482 0.000000 2.355146 2.425858 3.230881 4.004777 7.077503 1.020530 3.877095 2.153959 2.976469 3.641499 4.610989 4.442074 4.647933 2.075382 2.759830 4.796657 3.725915 5.765247 4.905478 5.805951 2.992439 2.827351 3.917268 4.484408 5.667889 4.666510 4.353150 4.322554 5.529573 4.704229 5.699037 4.544819 0.000000 5.907426 5.651289 4.210657 4.563364 4.564614 4.363708 6.809451 3.392823 2.756310 2.181161 7.270969 8.083982 6.431324 4.642675 4.433533 1.096950 3.430246 2.163613 3.916278 3.425961 2.905834 3.770173 2.544978 7.724494 8.146850 6.572141 8.021965 8.506433 8.891068 5.628912 7.372910 6.331757 5.192329 0.000000 4.150384 4.938342 4.499338 5.730966 4.642701 3.262704 5.259428 3.573618 2.764611 2.176715 6.479713 5.804667 5.072684 3.822281 4.745942 3.430494 1.096305 3.919411 2.169813 3.431739 4.202379 2.484259 3.725727 6.834513 7.347274 6.445649 5.217025 6.207839 6.733662 5.028260 6.080802 4.369202 3.271571 4.341629 0.000000 6.748574 7.794406 5.143281 7.006924 2.594450 5.908655 7.235981 5.408263 4.739870 3.464255 7.840292 8.485368 6.334214 5.745863 6.708040 2.188939 3.916753 1.093791 3.436763 2.166586 4.906321 5.578094 4.833152 8.576843 8.481905 7.171649 8.329556 9.180016 9.084466 5.483179 7.045476 6.106883 6.717078 2.513390 5.012984 0.000000 5.274417 7.282759 5.379109 7.807810 2.746242 5.141095 5.799301 5.514909 4.736006 3.456140 7.110589 6.349504 4.951293 5.100597 6.908374 3.917393 2.181092 3.450939 1.098049 2.186950 5.762887 4.793028 5.538062 7.780983 7.716543 7.054193 5.676538 7.098603 6.986481 4.867449 5.683374 4.039815 5.362840 5.014321 2.498304 4.343417 0.000000 5.417048 0.995119 5.547692 2.406591 9.666020 3.662764 6.828611 3.296101 4.092927 5.523937 7.019245 7.380876 7.787887 4.827510 1.973503 6.477500 6.200701 7.801705 7.575584 8.278929 4.042355 3.856592 4.234567 6.519310 8.100888 6.882878 7.475160 6.920080 8.430878 7.667232 8.805032 7.858579 3.386227 6.352686 5.842219 8.606947 8.225619 0.000000 6.799501 9.085617 6.287736 9.161665 0.989284 6.787567 6.978433 6.965277 6.221868 4.721311 8.073684 7.742279 5.743000 6.459567 8.441927 4.418360 3.941881 3.243927 2.541689 1.987164 6.867241 6.586931 6.799843 8.941190 8.499795 7.824203 7.233466 8.648653 8.159355 5.383355 6.210688 5.027615 7.256222 5.371889 4.661648 3.566553 2.386375 10.029606 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H19NO5</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="2.253986"
                                 y3="-0.600162"
                                 z3="0.507868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.258672"
                                 y3="3.780847"
                                 z3="0.926989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.009476"
                                 y3="-0.214224"
                                 z3="-1.481714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.051593"
                                 y3="4.473962"
                                 z3="-0.864243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.915884"
                                 y3="-3.17396"
                                 z3="-0.216228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.869853"
                                 y3="1.180637"
                                 z3="0.399204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.932982"
                                 y3="-1.861306"
                                 z3="-0.008353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.100307"
                                 y3="2.09856"
                                 z3="-0.182816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.517588"
                                 y3="2.018192"
                                 z3="0.505058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.157629"
                                 y3="0.651311"
                                 z3="0.34974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.787007"
                                 y3="-1.515832"
                                 z3="-1.24487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.810663"
                                 y3="-2.260507"
                                 z3="1.190807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.863124"
                                 y3="-2.930576"
                                 z3="-0.308637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.345482"
                                 y3="0.088132"
                                 z3="-0.305762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.359975"
                                 y3="3.553887"
                                 z3="-0.128474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.882914"
                                 y3="0.32193"
                                 z3="-0.826311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.025768"
                                 y3="-0.338899"
                                 z3="1.35313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.459645"
                                 y3="-0.949685"
                                 z3="-1.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.597508"
                                 y3="-1.620996"
                                 z3="1.196643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.314097"
                                 y3="-1.923188"
                                 z3="0.014581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.214873"
                                 y3="1.820224"
                                 z3="-1.245238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.394528"
                                 y3="2.274693"
                                 z3="1.574474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.148993"
                                 y3="2.800913"
                                 z3="0.044468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.495636"
                                 y3="-0.70206"
                                 z3="-1.008967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.37007"
                                 y3="-2.404328"
                                 z3="-1.549475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.149961"
                                 y3="-1.204277"
                                 z3="-2.087361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.187755"
                                 y3="-2.448808"
                                 z3="2.08237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.52966"
                                 y3="-1.458154"
                                 z3="1.430564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.374712"
                                 y3="-3.180297"
                                 z3="0.954085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.224161"
                                 y3="-2.621758"
                                 z3="-1.150548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.358785"
                                 y3="-3.884354"
                                 z3="-0.567201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.228522"
                                 y3="-3.099262"
                                 z3="0.579769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.276651"
                                 y3="1.385864"
                                 z3="1.312374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.99768"
                                 y3="1.071678"
                                 z3="-1.618779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.471274"
                                 y3="-0.108845"
                                 z3="2.270461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.01936"
                                 y3="-1.206823"
                                 z3="-1.904669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.48751"
                                 y3="-2.373644"
                                 z3="1.98856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.500859"
                                 y3="4.745653"
                                 z3="0.954481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.751446"
                                 y3="-3.788719"
                                 z3="0.541213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a38" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 19 N 1 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.15349999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-11(12(17)18)8-9-4-6-10(16)7-5-9/h4-7,11,15-17H,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,16,17,18,19,9,10,20,8,15,14,7,6,5,2,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,18.1,19.1/rA:39OOO1O1ONCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6;s8;s9;s7;s7;s7;s1s3s6;s2s4s8;s10;s10;s16;s17;s5s18s19;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s6;s16;s17;s18;s19;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3080336 0.2707873 0.1637058</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12561 NPrTT= 64023 LenC2= 11088 LenP2D= 34993.</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= 238 RedAO= T EigKep= 7.45D-04 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 230 230 230 230 230 MxSgAt= 39 MxSgA2= 39.</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">-974.075520160469</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.950050201425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.125469959044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.349662142837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.399611941412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.138135521877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.211526620960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.545057762202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.406922240325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.577707872491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032650110288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.580254360499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002546488009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.580899333254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000644972754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.580980806512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081473258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.580990474531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009668019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.581106231552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115757021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.581105662036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000569516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.581106808389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001146353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.581106863752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.581106918994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.581106924128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.581106924384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-974.581106924484</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">-974.581106924405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000079</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">-974.581106924</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.699604942452e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.455264613962e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.922292830231e+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=411477589.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      192288 IEndB=      192288 NGot=  2818572288 MDV=  2413920540</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2413920540 LenY=  2413863455</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=  28441 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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 2818571656 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=411296778.</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= 28441 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 3.09D+02 7.48D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.09D+02 2.65D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 4.55D-01 7.88D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 2.26D-04 8.92D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">74 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 2.09D-08 1.41D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 3.41D-12 2.52D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 1.27D-15 2.13D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 553 with 120 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 174.00 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">163.370 13.744 210.433 18.841 -5.083 148.200</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">242.945 30.586 361.387 64.505 -12.043 313.535</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">PT2549.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-21T14:13:16.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-18.82580 -18.79302 -18.78717 -18.78003 -18.73712 -14.02668 -10.04944 -10.03918 -9.97024 -9.96866 -9.96700 -9.91722 -9.91309 -9.91102 -9.91020 -9.90728 -9.90341 -9.88716 -9.88042 -9.88022 -1.03035 -0.99412 -0.97019 -0.95084 -0.91652 -0.85691 -0.78020 -0.73972 -0.71740 -0.68081 -0.67780 -0.62337 -0.62050 -0.61670 -0.57779 -0.56706 -0.55343 -0.53753 -0.51412 -0.49403 -0.47934 -0.44553 -0.43716 -0.43091 -0.42524 -0.41625 -0.40698 -0.40422 -0.40006 -0.38783 -0.38410 -0.37970 -0.37726 -0.36480 -0.35660 -0.35403 -0.35240 -0.34158 -0.34033 -0.33385 -0.32266 -0.31859 -0.31366 -0.30293 -0.30258 -0.29492 -0.28906 -0.28713 -0.28548 -0.25488 -0.24019 -0.22951 -0.21770 -0.21486 -0.19421</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="163">-0.06677 -0.04029 -0.02626 -0.00170 0.02240 0.03137 0.05194 0.08049 0.08573 0.08735 0.09652 0.10561 0.11074 0.11434 0.12118 0.12523 0.12681 0.12838 0.14041 0.14403 0.14920 0.15646 0.16006 0.16127 0.16346 0.17152 0.17383 0.17721 0.18865 0.19351 0.19860 0.20506 0.20575 0.21484 0.21924 0.23561 0.24318 0.25305 0.25788 0.27214 0.27229 0.28092 0.28621 0.29031 0.29600 0.30436 0.31095 0.31417 0.32000 0.32418 0.32817 0.33764 0.34214 0.35248 0.35723 0.36846 0.37128 0.37380 0.37660 0.38246 0.38526 0.38635 0.39568 0.40255 0.41146 0.42026 0.42963 0.43697 0.44474 0.44989 0.46584 0.48615 0.48837 0.49554 0.50210 0.51115 0.52321 0.52769 0.54700 0.56260 0.56418 0.58319 0.60948 0.61183 0.62406 0.62797 0.65098 0.66546 0.68284 0.69903 0.71049 0.71524 0.73673 0.73769 0.75291 0.76827 0.78261 0.81157 0.82002 0.83208 0.84707 0.85554 0.85814 0.87657 0.88629 0.90432 0.91386 0.91928 0.92492 0.94803 0.95847 0.96926 0.98537 0.98930 1.00814 1.03003 1.05420 1.05619 1.06318 1.07536 1.09280 1.12007 1.13045 1.14501 1.15804 1.16829 1.18158 1.19341 1.21540 1.23006 1.24092 1.25857 1.27843 1.33216 1.36246 1.40510 1.45897 1.52187 1.60664 1.69192 1.70407 1.72389 1.79180 22.29053 22.38004 22.42140 22.49221 22.52852 22.57512 22.59735 22.63046 22.63351 22.63358 22.64728 22.66973 22.69892 22.77874 31.51154 41.44282 41.51784 41.52409 41.55317 41.56611</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O O O N 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.334238 -0.428306 -0.300371 -0.218792 -0.434055 -0.409205 0.339133 -0.160481 -0.618343 0.537799 -0.711160 -0.704795 -0.708009 0.344130 0.168314 -0.359349 -0.373585 -0.344807 -0.396611 0.285281 0.306341 0.221306 0.242990 0.218511 0.208205 0.271355 0.225011 0.227290 0.204175 0.274016 0.206761 0.215714 0.335219 0.234099 0.230159 0.249997 0.216760 0.387269 0.352270</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 O O N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.334238 -0.041036 -0.300371 -0.218792 -0.081785 -0.073986 0.339133 0.145861 -0.154046 0.537799 -0.013089 -0.048318 -0.011517 0.344130 0.168314 -0.125250 -0.143426 -0.094811 -0.179851 0.285281</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">6.86303525e-01 -4.06994452e-01 1.68302928e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.63370008e+02 1.37438549e+01 2.10432611e+02 1.88409960e+01 -5.08297662e+00 1.48199665e+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">-4.0105 -0.0008 -0.0006 -0.0005 7.0667 9.0885 16.8335 26.3265 28.6194</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="111">16.6941 26.0879 28.5496 35.0868 52.1600 56.9163 78.7004 95.6063 117.5703 128.2666 175.4790 181.0686 201.2188 241.1817 245.3934 269.1236 286.3590 298.4119 310.5370 331.9350 340.4606 352.9865 397.7285 405.3366 408.5883 411.9330 434.3656 449.0521 474.8012 524.6104 538.4455 562.1877 589.6230 598.5019 636.8090 680.7576 699.7439 700.7705 720.6258 731.9167 763.4277 801.2722 815.8777 825.3870 834.1965 864.2569 890.0173 914.5714 920.6318 930.3820 954.2712 960.6806 972.6383 1001.0570 1006.4220 1031.2145 1033.1824 1080.7016 1101.9245 1131.5081 1144.4109 1158.8658 1179.8786 1198.1178 1218.3734 1226.6782 1248.7035 1256.3577 1261.2634 1270.3002 1297.8520 1308.7797 1320.3401 1330.4752 1373.9631 1378.8968 1395.3331 1400.3198 1428.6930 1444.7877 1465.0716 1465.7114 1467.7215 1470.4568 1480.4287 1484.8970 1503.1198 1506.8055 1598.8316 1628.0511 1644.5987 1666.6548 2988.4480 2989.2746 2994.0960 2994.7399 3047.6973 3062.7406 3079.7205 3083.2616 3095.6612 3096.9458 3111.3538 3114.2568 3118.1600 3126.2576 3140.0079 3172.2906 3522.9191 3575.2540 3582.1236</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">5.3927 3.7438 7.0515 3.8803 5.1119 5.6180 6.0762 4.7766 3.9404 6.0196 1.3343 2.9019 4.6587 1.0578 1.0746 4.3857 3.9290 3.3259 4.2032 2.6438 3.4958 1.1414 3.8668 2.8794 2.8411 2.9413 2.8495 2.8840 4.5825 2.8415 3.5322 1.4094 2.0283 1.7242 6.6580 3.4417 6.1271 11.8173 4.1650 4.6909 4.9289 1.4848 2.8533 3.0627 2.0364 2.6238 2.9360 1.5997 1.6303 1.4670 1.2048 1.3834 6.1277 2.9316 2.7248 1.4138 1.4280 2.2251 1.5448 2.2736 1.3858 2.0613 1.1200 1.6839 2.2335 1.9220 2.8732 3.0223 1.3975 2.9928 1.6992 1.3559 1.4634 1.3733 1.2302 1.2319 6.0317 1.2173 2.8112 1.0465 1.1887 1.0653 1.0651 1.0662 1.0525 1.6344 1.0809 2.6812 6.4626 6.4753 8.8239 9.0732 1.0363 1.0356 1.0589 1.0371 1.0911 1.0963 1.0995 1.0992 1.0994 1.1001 1.0878 1.0999 1.0991 1.0901 1.0960 1.0952 1.0642 1.0772 1.0660</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0009 0.0015 0.0034 0.0028 0.0082 0.0107 0.0222 0.0257 0.0321 0.0584 0.0242 0.0561 0.1111 0.0363 0.0381 0.1872 0.1898 0.1745 0.2388 0.1716 0.2387 0.0838 0.3604 0.2787 0.2795 0.2941 0.3168 0.3426 0.6087 0.4608 0.6034 0.2625 0.4155 0.3639 1.5908 0.9397 1.7676 3.4192 1.2743 1.4806 1.6925 0.5617 1.1191 1.2293 0.8349 1.1547 1.3703 0.7884 0.8141 0.7482 0.6464 0.7523 3.4155 1.7309 1.6261 0.8858 0.8981 1.5311 1.1051 1.7151 1.0693 1.6310 0.9187 1.4241 1.9534 1.7040 2.6396 2.8107 1.3098 2.8454 1.6864 1.3684 1.5030 1.4323 1.3683 1.3801 6.9191 1.4064 3.3808 1.2871 1.5033 1.3484 1.3519 1.3583 1.3591 2.1233 1.4389 3.5868 9.7334 10.1122 14.0615 14.8492 5.4529 5.4520 5.5929 5.4801 5.9713 6.0590 6.1440 6.1565 6.2074 6.2167 6.2043 6.2851 6.2964 6.2770 6.3669 6.4939 7.7821 8.1122 8.0589</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.1757 1.7066 1.9205 0.2428 3.8832 0.0627 2.4347 0.4399 2.1509 0.4844 0.2508 0.1152 6.6290 0.0416 0.2394 1.6057 1.6145 3.9530 13.6225 2.9537 0.1540 144.2437 1.5941 1.9236 12.3628 0.8856 3.2706 5.3421 16.1052 30.9849 8.9286 17.7043 207.0704 99.9147 1.4979 27.0526 13.1786 36.4111 6.4470 11.5860 7.2130 33.5220 9.6904 20.2465 20.9907 5.5084 46.7271 0.8075 1.9794 9.2829 0.5451 2.3469 156.4619 31.4897 11.6819 1.0489 6.3669 226.5987 81.2573 41.9957 182.3019 418.2089 10.8924 7.7369 1.2007 58.7294 35.3681 25.8378 9.4951 21.0018 61.9555 6.4901 26.7346 27.5307 42.6514 34.7659 12.8450 34.4088 10.3350 0.9952 120.0425 9.2885 12.5094 10.5396 3.7380 201.1796 44.1435 106.1710 13.3121 43.7616 194.1353 235.6392 24.1406 11.7891 33.3832 24.8010 4.2705 12.4670 11.6892 17.3388 56.2270 33.7249 17.8851 4.5771 14.7254 12.8464 13.7467 5.4023 32.0798 47.9048 37.4846</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">8 8 8 8 8 7 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 1 1</array>
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               <property>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-11(12(17)18)8-9-4-6-10(16)7-5-9/h4-7,11,15-17H,8H2,1-3H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
